Gaussian 09 GINC-KIMIK2098 CBGUSER 000030016 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 263.61499999999984 0 1 AuxInfo=1/0/N:10,11,19,7,8,18,16,6,9,15,14,12,17,13,1,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:40ClOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s5;s2s3s5;;s12;s12;s1s14s15;s14s16;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13082.inp" -scrdir="/scratch/" chk=000030016.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030016 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 2 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 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 18 19 19 19 17 9 13 13 6 7 8 12 13 34 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 15 16 17 18 19 17 35 18 36 37 38 39 40 1.7262 1.4217 1.3742 1.2249 1.4625 1.4624 1.4624 1.4133 1.3815 1.0171 1.5204 1.0954 1.0984 1.5192 1.0971 1.093 1.5194 1.0949 1.0974 1.0968 1.093 1.0943 1.0955 1.0962 1.0944 1.0954 1.096 1.3858 1.386 1.3948 1.3949 1.4945 1.3949 1.0874 1.3948 1.0803 1.087 1.095 1.095 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 12 12 13 4 4 4 9 9 20 4 4 4 10 10 22 4 4 4 11 11 24 2 2 2 6 6 26 7 7 7 28 28 29 8 8 8 31 31 32 5 5 15 2 2 3 17 17 18 12 12 17 12 12 18 1 1 14 14 14 16 14 14 14 38 38 39 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 13 7 8 8 13 34 34 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 16 16 3 5 5 18 19 19 17 35 35 18 36 36 14 15 15 16 37 37 38 39 40 39 40 40 116.4434 110.4603 110.4531 110.4578 128.0158 115.8363 116.1479 110.6725 111.9383 111.9135 105.8557 109.8448 106.358 111.1839 112.146 111.3734 109.9235 104.0981 107.7667 111.1834 110.6029 111.9743 105.6582 109.5786 107.5903 108.7422 109.4969 106.038 110.5706 112.2937 109.5704 112.4849 111.7991 109.5893 108.9889 106.4407 107.2686 112.5486 111.8757 109.4488 109.1272 106.3537 107.2025 119.3763 119.3191 121.3046 123.1494 109.1148 127.7357 120.0022 121.6467 118.351 119.3431 120.3562 120.3006 119.3505 124.9005 115.749 121.2746 118.7221 120.0034 119.9962 120.9636 119.0402 110.5752 110.5773 111.8708 109.4923 107.1024 107.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 13 13 34 34 12 12 34 34 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 16 16 5 5 15 15 18 18 19 19 17 17 19 19 17 17 17 18 18 18 12 12 35 35 12 12 36 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 17 17 17 17 18 18 18 18 6 26 27 3 5 9 20 21 9 20 21 10 22 23 10 22 23 11 24 25 11 24 25 15 16 15 16 2 3 2 3 2 26 27 2 26 27 2 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 35 17 35 18 36 18 36 1 15 1 15 16 37 16 37 38 39 40 38 39 40 1 14 1 14 14 37 14 37 -179.9982 -59.0849 59.0474 -0.0077 179.9621 59.2712 177.0973 -63.6085 -178.2288 -60.4028 58.8914 -177.5012 58.9739 -61.8939 60.0016 -63.5233 175.6089 57.501 174.5611 -65.4494 -179.9976 -62.9376 57.052 179.9613 -0.006 -0.0356 179.997 179.9992 -0.0327 -0.0038 179.9642 179.2628 59.0121 -63.7089 57.7776 -62.4732 174.8058 -56.6641 -176.9148 60.3641 -74.7529 48.2596 167.0553 50.032 173.0444 -68.1598 165.2255 -71.7621 47.0337 -75.7596 47.5406 166.2103 164.2031 -72.4967 46.173 48.5573 171.8574 -69.4729 -179.971 0.0206 -0.0043 179.9873 179.9653 -0.0307 -0.0013 -179.9974 -179.9752 -0.0024 0.0285 -179.9987 -0.0033 179.999 179.9931 -0.0046 -60.7369 60.7049 179.9777 119.2668 -119.2915 -0.0186 179.9797 0.0062 -0.0119 -179.9854 0.0052 -179.9971 -179.9985 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 10029 LenP2D= 31235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.41D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00228 0.00302 0.00407 0.00570 0.00670 0.00854 0.00898 0.01423 0.01594 0.01697 0.01823 0.01987 0.02036 0.02156 0.02157 0.02160 0.02187 0.02210 0.02222 0.02256 0.02408 0.04361 0.04490 0.04663 0.05456 0.05547 0.05570 0.05588 0.05597 0.05683 0.05706 0.05713 0.05715 0.06534 0.07220 0.07239 0.09086 0.09499 0.09563 0.11181 0.12325 0.12965 0.13081 0.13229 0.15084 0.15903 0.15980 0.15997 0.16000 0.16002 0.16003 0.16009 0.16022 0.16048 0.16077 0.16109 0.16329 0.18399 0.19197 0.19831 0.21530 0.22252 0.22339 0.22428 0.23091 0.23915 0.24745 0.24967 0.24999 0.25039 0.25229 0.25807 0.28253 0.30324 0.30600 0.31285 0.33393 0.33830 0.33959 0.34008 0.34058 0.34120 0.34165 0.34187 0.34190 0.34211 0.34233 0.34245 0.34272 0.34311 0.34342 0.34388 0.34553 0.34884 0.35040 0.35157 0.35206 0.36593 0.36771 0.37800 0.40363 0.42233 0.43265 0.43575 0.44820 0.46230 0.46453 0.46689 0.48092 0.49493 0.50196 0.54874 0.92613 RFO step: Lambda=-6.40967977D-09. 1 2 0.00053257 0.00000017 0.00000015 0.00000002 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 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 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 3.46299 2.81554 2.65838 2.37255 2.80212 2.81348 2.80956 2.68349 2.62182 1.93165 2.89910 2.08669 2.10752 2.91092 2.11563 2.09050 2.91106 2.08810 2.11561 2.08584 2.08657 2.08817 2.08584 2.09006 2.08901 2.08586 2.09019 2.68303 2.68141 2.67416 2.68268 2.86097 2.65230 2.06955 2.66365 2.06246 2.07144 2.08943 2.08928 2.08393 2.02296 1.96939 1.98329 1.98278 2.22603 2.05357 2.00359 1.91330 1.91220 1.96589 1.89749 1.90979 1.86356 1.97293 1.94096 1.88020 1.91711 1.89311 1.85470 1.96877 1.87868 1.94461 1.89380 1.91661 1.85684 1.86281 1.90215 1.90279 1.93513 1.96391 1.89593 1.95385 1.92247 1.92670 1.88335 1.87767 1.89811 1.95295 1.92115 1.92831 1.88356 1.87731 1.89892 2.04740 2.15232 2.08346 2.17593 1.87733 2.22992 2.01541 2.14257 2.12520 2.08052 2.10997 2.09269 2.08112 2.08911 2.11295 2.08087 2.04575 2.15657 2.14929 2.06194 2.07195 1.94371 1.94454 1.93261 1.86087 1.88956 1.88982 2.82473 -1.36764 0.69918 -0.03948 3.10441 1.51732 -2.68497 -0.61350 -2.47618 -0.39528 1.67619 -2.66721 1.44995 -0.57588 1.32603 -0.84000 -2.86582 1.29977 -2.89478 -0.86527 -2.70033 -0.61169 1.41781 3.14120 0.00099 0.00138 -3.13883 3.13699 -0.00222 -0.00633 3.13765 -3.11610 1.09769 -1.02965 1.07716 -0.99224 -3.11957 -0.95211 -3.02151 1.13434 -1.07027 1.02527 3.12170 1.10877 -3.07888 -0.98245 3.12902 -1.05863 1.03779 -1.06756 1.02675 3.12436 3.13574 -1.05314 1.04447 1.11282 -3.07605 -0.97844 -3.14003 0.00103 0.00023 3.14130 3.13986 -0.00082 -0.00032 -3.14100 3.14098 -0.00056 -0.00169 3.13996 0.00046 3.14159 -3.14007 0.00106 -1.04534 1.02992 3.13432 2.09511 -2.11282 -0.00841 -3.14131 0.00023 0.00081 -3.14084 -0.00003 -3.14116 3.14063 -0.00050 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 -0.00027 -0.00025 -0.00022 -0.00012 -0.00010 -0.00008 -0.00009 -0.00010 -0.00018 -0.00019 -0.00004 0.00000 0.00005 0.00009 -0.00007 -0.00010 -0.00008 -0.00007 -0.00010 -0.00008 -0.00007 -0.00010 -0.00007 -0.00014 -0.00016 -0.00015 -0.00011 -0.00013 -0.00012 -0.00012 -0.00014 -0.00013 -0.00008 -0.00008 -0.00009 -0.00011 -0.00011 -0.00012 -0.00012 -0.00012 -0.00012 -0.00004 -0.00004 -0.00003 -0.00004 0.00001 0.00006 0.00000 0.00005 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00002 -0.00006 -0.00005 0.00053 0.00052 0.00050 0.00056 0.00055 0.00054 0.00004 0.00004 0.00004 0.00004 0.00003 0.00002 -0.00002 -0.00003 0.00006 0.00004 0.00001 -0.00003 -0.00003 -0.00010 -0.00011 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00009 0.00011 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00000 0.00000 -0.00003 -0.00004 0.00011 0.00004 -0.00002 -0.00004 -0.00008 -0.00001 0.00000 0.00006 0.00003 -0.00004 -0.00005 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00005 0.00003 0.00009 -0.00001 -0.00006 0.00003 -0.00004 -0.00002 0.00003 -0.00003 -0.00003 0.00003 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00005 -0.00006 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00017 0.00018 0.00021 -0.00037 -0.00038 0.00043 0.00048 0.00047 0.00068 0.00073 0.00071 -0.00028 -0.00034 -0.00033 -0.00052 -0.00058 -0.00057 -0.00042 -0.00043 -0.00037 -0.00022 -0.00023 -0.00017 -0.00022 -0.00026 -0.00060 -0.00063 -0.00046 -0.00047 -0.00010 -0.00010 0.00031 0.00031 0.00030 0.00023 0.00024 0.00023 0.00029 0.00030 0.00029 -0.00063 -0.00054 -0.00061 -0.00053 -0.00044 -0.00051 -0.00062 -0.00053 -0.00059 -0.00040 -0.00035 -0.00039 -0.00044 -0.00040 -0.00043 -0.00040 -0.00035 -0.00038 -0.00011 -0.00012 -0.00007 -0.00009 0.00008 0.00019 0.00004 0.00016 -0.00001 0.00002 0.00004 0.00006 -0.00005 -0.00004 -0.00009 -0.00008 0.00098 0.00101 0.00095 0.00103 0.00106 0.00100 0.00006 0.00004 0.00008 0.00006 0.00002 0.00001 -0.00010 -0.00011 3.46306 2.81557 2.65840 2.37252 2.80209 2.81338 2.80945 2.68349 2.62184 1.93165 2.89913 2.08669 2.10751 2.91093 2.11565 2.09050 2.91108 2.08810 2.11562 2.08584 2.08656 2.08817 2.08585 2.09007 2.08901 2.08586 2.09019 2.68302 2.68139 2.67413 2.68270 2.86098 2.65231 2.06955 2.66366 2.06247 2.07143 2.08941 2.08929 2.08394 2.02297 1.96940 1.98339 1.98288 2.22602 2.05357 2.00359 1.91332 1.91225 1.96588 1.89750 1.90976 1.86352 1.97305 1.94100 1.88017 1.91707 1.89303 1.85469 1.96877 1.87874 1.94464 1.89376 1.91656 1.85685 1.86283 1.90213 1.90279 1.93513 1.96387 1.89596 1.95395 1.92247 1.92664 1.88338 1.87763 1.89809 1.95299 1.92111 1.92829 1.88360 1.87729 1.89892 2.04743 2.15229 2.08347 2.17594 1.87734 2.22990 2.01541 2.14260 2.12518 2.08050 2.10999 2.09270 2.08113 2.08917 2.11289 2.08086 2.04573 2.15659 2.14927 2.06196 2.07195 1.94373 1.94453 1.93261 1.86088 1.88957 1.88978 2.82490 -1.36746 0.69938 -0.03984 3.10404 1.51775 -2.68449 -0.61304 -2.47550 -0.39455 1.67690 -2.66749 1.44961 -0.57620 1.32551 -0.84058 -2.86639 1.29936 -2.89520 -0.86565 -2.70054 -0.61192 1.41764 3.14098 0.00074 0.00078 -3.13947 3.13652 -0.00269 -0.00642 3.13755 -3.11579 1.09800 -1.02935 1.07739 -0.99200 -3.11935 -0.95182 -3.02121 1.13463 -1.07090 1.02473 3.12109 1.10824 -3.07932 -0.98296 3.12840 -1.05916 1.03720 -1.06796 1.02640 3.12398 3.13529 -1.05354 1.04404 1.11242 -3.07640 -0.97883 -3.14014 0.00091 0.00016 3.14121 3.13993 -0.00063 -0.00028 -3.14084 3.14097 -0.00054 -0.00165 3.14002 0.00041 3.14155 -3.14016 0.00098 -1.04436 1.03092 3.13528 2.09614 -2.11176 -0.00741 -3.14124 0.00027 0.00089 -3.14078 -0.00001 -3.14115 3.14053 -0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.002507 0.000533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.775795e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 18 19 19 19 17 9 13 13 6 7 8 12 13 34 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 15 16 17 18 19 17 35 18 36 37 38 39 40 1.8325 1.4899 1.4068 1.2555 1.4828 1.4888 1.4868 1.42 1.3874 1.0222 1.5341 1.1042 1.1153 1.5404 1.1195 1.1062 1.5405 1.105 1.1195 1.1038 1.1042 1.105 1.1038 1.106 1.1055 1.1038 1.1061 1.4198 1.4189 1.4151 1.4196 1.514 1.4035 1.0952 1.4095 1.0914 1.0962 1.1057 1.1056 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 7 12 12 13 4 4 4 9 9 20 4 4 4 10 10 22 4 4 4 11 11 24 2 2 2 6 6 26 7 7 7 28 28 29 8 8 8 31 31 32 5 5 15 2 2 3 17 17 18 12 12 17 12 12 18 1 1 14 14 14 16 14 14 14 38 38 39 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 13 7 8 8 13 34 34 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 16 16 3 5 5 18 19 19 17 35 35 18 36 36 14 15 15 16 37 37 38 39 40 39 40 40 115.9072 112.8378 113.6342 113.6046 127.5419 117.6607 114.7973 109.6242 109.561 112.637 108.7184 109.4231 106.7741 113.0408 111.2089 107.7273 109.8425 108.4673 106.2667 112.8023 107.6407 111.4181 108.5066 109.8138 106.3893 106.7309 108.985 109.0218 110.8746 112.5239 108.6286 111.9476 110.1497 110.3918 107.9079 107.5824 108.7538 111.8961 110.0736 110.4841 107.9201 107.5617 108.8 117.3073 123.319 119.3736 124.6716 107.5631 127.7652 115.4747 122.7602 121.7651 119.2049 120.8926 119.9025 119.2394 119.6975 121.0631 119.2248 117.2131 123.5621 123.1453 118.1406 118.7141 111.3661 111.414 110.7306 106.6201 108.2638 108.2785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 13 13 34 34 12 12 34 34 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 16 16 5 5 15 15 18 18 19 19 17 17 19 19 17 17 17 18 18 18 12 12 35 35 12 12 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 9 9 9 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 17 17 17 17 18 18 18 6 26 27 3 5 9 20 21 9 20 21 10 22 23 10 22 23 11 24 25 11 24 25 15 16 15 16 2 3 2 3 2 26 27 2 26 27 2 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 35 17 35 18 36 18 36 1 15 1 15 16 37 16 37 38 39 40 38 39 40 1 14 1 14 14 37 14 161.8453 -78.3599 40.0598 -2.2618 177.8698 86.9359 -153.8374 -35.1512 -141.8744 -22.6478 96.0384 -152.8196 83.0758 -32.9953 75.976 -48.1286 -164.1997 74.4715 -165.8585 -49.5765 -154.7173 -35.0474 81.2346 179.9777 0.057 0.0789 -179.8418 179.7362 -0.1269 -0.3625 179.7743 -178.5393 62.8928 -58.9946 61.7169 -56.8511 -178.7385 -54.5518 -173.1198 64.9928 -61.3217 58.7437 178.8601 63.5279 -176.4067 -56.2903 179.2794 -60.6552 59.4613 -61.1667 58.8287 179.0127 179.6644 -60.3402 59.8439 63.7599 -176.2447 -56.0606 -179.9107 0.059 0.0133 179.983 179.9005 -0.047 -0.0186 -179.9661 179.9647 -0.0319 -0.0971 179.9063 0.0261 179.9996 -179.9128 0.0607 -59.8935 59.0099 179.5836 120.0409 -121.0557 -0.482 -179.9836 0.0131 0.0464 -179.9569 -0.0018 -179.9751 179.945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.61499999999984 AuxInfo=1/0/N:10,11,19,7,8,18,16,6,9,15,14,12,17,13,1,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:40ClOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s5;s2s3s5;;s12;s12;s1s14s15;s14s16;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.291391 0.000000 6.975115 2.286889 0.000000 10.960859 3.685947 5.056913 0.000000 5.103704 2.245036 2.340977 5.927252 0.000000 9.576079 2.391976 4.183982 1.462522 4.622734 0.000000 11.339778 4.163823 5.115748 1.462404 6.293800 2.402678 0.000000 11.915373 4.794167 6.426722 1.462410 7.020861 2.402580 2.402550 0.000000 8.659763 1.421656 2.688518 2.453647 3.563297 1.520352 2.865528 3.754819 0.000000 12.799246 5.608858 6.341455 2.460169 7.728500 3.758521 1.519243 2.882085 4.244361 0.000000 11.817021 5.033203 6.855688 2.460262 7.138312 2.856873 3.758983 1.519355 4.247638 4.278415 0.000000 3.979769 3.621830 3.005069 7.276521 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AuxInfo=1/0/N:10,11,19,7,8,18,16,6,9,15,14,12,17,13,1,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:40ClOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s5;s2s3s5;;s12;s12;s1s14s15;s14s16;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.357253 0.000000 7.124796 2.358964 0.000000 11.062720 3.745376 5.139108 0.000000 5.188190 2.254276 2.373761 5.984700 0.000000 9.641427 2.426822 4.242294 1.482817 4.654298 0.000000 11.613267 4.469023 5.482709 1.488828 6.563258 2.475690 0.000000 12.020234 4.836361 6.476133 1.486757 7.080500 2.485320 2.489929 0.000000 8.804512 1.489917 2.789348 2.465835 3.636089 1.534140 3.223993 3.710692 0.000000 12.846284 5.664745 6.283786 2.526781 7.722089 3.799664 1.540394 3.185852 4.273444 0.000000 12.100032 5.107022 6.751254 2.521647 7.267658 3.162588 3.816200 1.540467 4.078081 4.304591 0.000000 4.103835 3.640622 3.024546 7.337419 1.420042 6.045226 7.831351 8.476910 4.942788 8.925157 8.644797 0.000000 6.524101 1.406756 1.255501 4.887376 1.387407 3.711592 5.415735 6.101570 2.455671 6.461693 6.347581 2.518419 0.000000 2.809440 6.508882 5.417830 10.164227 4.297912 8.908214 10.560423 11.342499 7.746889 11.570465 11.481628 2.879258 5.291603 0.000000 2.771369 4.637497 4.420401 8.367021 2.425330 6.984276 8.918019 9.397567 6.057302 10.109363 9.524299 1.419796 3.753016 2.483643 0.000000 4.632661 4.403522 2.950876 7.885845 2.498708 6.746481 8.246306 9.141388 5.456938 9.164557 9.331008 1.418941 3.046075 2.488024 2.450622 0.000000 1.832538 5.961832 5.397407 9.690195 3.712242 8.335491 10.184767 10.761588 7.336536 11.326048 10.879801 2.435236 4.945473 1.415106 1.403534 2.800645 0.000000 4.102218 5.791710 4.311315 9.293145 3.765279 8.147697 9.621121 10.549583 6.866310 10.516159 10.720675 2.440103 4.450867 1.419611 2.803868 1.409544 2.397066 0.000000 3.146013 8.019641 6.825084 11.659533 5.811804 10.416610 12.021763 12.850916 9.238272 12.998580 12.979930 4.393194 6.783799 1.513961 3.876669 3.874528 2.571621 2.563250 0.000000 9.560301 2.661943 4.771571 2.124731 4.784716 1.104228 3.381549 2.513444 2.158749 4.636096 2.760883 6.202455 4.049667 9.078953 6.996580 7.054599 8.382103 8.435498 10.592157 0.000000 9.403778 2.616979 4.471847 2.171528 4.618062 1.115252 2.613869 3.082251 2.176074 4.122536 4.022992 5.977451 3.840431 8.799755 6.824397 6.748576 8.170695 8.114793 10.296462 1.781550 0.000000 11.977995 5.045521 6.272900 2.162401 7.091967 2.951388 1.119541 2.691322 3.992891 2.190189 4.201247 8.375316 6.071498 11.108473 9.361133 8.891414 10.646861 10.251343 12.570715 3.726222 2.740588 0.000000 10.874998 3.965017 4.693282 2.107930 5.875226 2.515560 1.106244 3.404433 2.851594 2.162442 4.617600 7.060343 4.716527 9.703752 8.186270 7.391105 9.398843 8.736371 11.138678 3.588217 2.454492 1.780722 0.000000 13.025006 5.767063 7.207902 2.104074 8.019583 3.400859 2.542340 1.104976 4.526188 2.740689 2.162082 9.395502 6.963554 12.240336 10.371955 9.975029 11.719774 11.383794 13.740716 3.591734 3.906241 2.647103 3.616803 0.000000 11.946874 5.040122 6.926798 2.163200 7.211324 2.701067 2.953444 1.119532 4.159591 3.902147 2.189874 8.625821 6.387200 11.501203 9.421426 9.420651 10.809391 10.814733 13.013867 2.548706 2.957004 2.751249 3.797767 1.781131 0.000000 9.148561 2.123247 3.026172 2.753990 4.048120 2.186016 3.738660 3.806738 1.103777 4.511053 3.786842 5.280791 2.868292 8.009984 6.418121 5.703610 7.657791 7.089022 9.478530 2.486854 3.099347 4.630973 3.555156 4.595047 4.446942 0.000000 9.064133 2.124007 2.499488 2.747906 3.912506 2.206933 2.996182 4.185862 1.104163 3.880413 4.770528 5.068445 2.596595 7.737183 6.301707 5.345061 7.490546 6.729802 9.189091 3.099963 2.580510 3.850564 2.326129 4.807184 4.704047 1.793353 0.000000 13.650371 6.359899 7.171631 2.830487 8.509954 4.271335 2.205960 2.945361 4.947409 1.105012 3.969275 9.767126 7.273703 12.472601 10.915664 10.073510 12.171241 11.444824 13.920615 4.917508 4.674138 2.577212 3.099958 2.166020 3.681164 5.061359 4.738282 0.000000 12.647381 5.508282 5.812153 2.782841 7.487113 3.956669 2.182323 3.615109 4.058685 1.103780 4.426869 8.626267 6.153768 11.199228 9.883502 8.741606 11.052799 10.073566 12.601907 4.792720 4.472958 3.107053 2.503331 3.303203 4.508868 4.093255 3.583719 1.785907 0.000000 13.314040 6.341261 6.773538 3.476263 8.277498 4.610734 2.187086 4.153662 5.032619 1.106014 5.368101 9.412955 7.030567 11.963052 10.607588 9.576103 11.777637 10.884473 13.354741 5.525500 4.731394 2.507703 2.500263 3.641662 4.723008 5.388156 4.470173 1.784009 1.796266 0.000000 11.202306 4.489181 6.291189 2.823118 6.533012 2.914285 4.275410 2.205717 3.714236 5.009473 1.105456 7.900846 5.747188 10.719015 8.694238 8.676087 10.051624 10.042147 12.211918 2.196303 3.799642 4.683596 4.889394 3.099265 2.577844 3.386202 4.598217 4.855020 5.061669 6.070560 0.000000 12.384359 5.327039 6.639440 2.776674 7.453903 3.585579 3.980059 2.181420 4.154311 4.143645 1.103788 8.774794 6.420271 11.550660 9.755160 9.317068 11.065080 10.695297 13.026579 3.374373 4.574828 4.586764 4.736244 2.500154 3.106098 3.634729 4.727569 3.801763 4.017900 5.241261 1.786410 0.000000 12.942397 6.109199 7.836887 3.472820 8.237270 4.134822 4.631596 2.188375 5.152944 5.019711 1.106079 9.621736 7.384457 12.459485 10.432616 10.363506 11.799844 11.746055 13.957949 3.629527 4.880663 4.839359 5.528976 2.504244 2.507322 4.873207 5.857328 4.484041 5.242825 6.035843 1.784184 1.796845 0.000000 5.160910 2.278417 3.220315 5.922477 1.022183 4.492269 6.606235 6.865913 3.767151 7.882502 7.025304 2.099783 2.039450 4.828231 2.570723 3.394526 3.969167 4.539753 6.318462 4.437391 4.377788 7.020769 6.023470 7.866376 6.859826 4.232428 4.253722 8.592805 7.758323 8.483585 6.215808 7.347183 7.919929 0.000000 2.869341 4.616794 4.939367 8.265610 2.653160 6.821201 8.897614 9.169610 6.098658 10.184131 9.273093 2.193597 4.039089 3.463183 1.095161 3.450861 2.168374 3.898804 4.739880 6.700069 6.606674 9.249247 8.250155 10.187130 9.081724 6.500229 6.490806 10.925596 10.049209 10.724175 8.391033 9.613053 10.110983 2.352145 0.000000 5.724021 4.166359 2.236684 7.355213 2.750044 6.359646 7.638747 8.676056 4.966988 8.426195 8.896249 2.176931 2.760542 3.473572 3.439519 1.091409 3.892053 2.183014 4.745934 6.786166 6.445619 8.364622 6.764684 9.435442 9.059737 5.159260 4.701093 9.357627 7.928132 8.812132 8.337142 8.786056 9.963628 3.759404 4.355701 0.000000 4.971826 6.516055 4.736100 9.844468 4.654064 8.800311 10.090218 11.154494 7.444575 10.862864 11.337870 3.427964 5.125394 2.164417 3.900009 2.161715 3.393278 1.096158 2.752342 9.166234 8.807409 10.773317 9.172013 11.930092 11.494844 7.614486 7.187241 11.820725 10.348612 11.177044 10.718125 11.227003 12.389298 5.506750 4.994962 2.499469 0.000000 3.060629 8.512275 7.435777 12.202744 6.294415 10.934497 12.674320 13.330330 9.762887 13.665130 13.346365 4.906725 7.326236 2.175852 4.238562 4.524128 2.905705 3.295290 1.105678 11.014278 10.873516 13.241505 11.841948 14.255804 13.491601 9.920862 9.810357 14.546881 13.247179 14.086727 12.522695 13.389782 14.292337 6.719471 4.984261 5.421360 3.521482 0.000000 3.047035 8.515361 7.443428 12.144828 6.297200 10.869638 12.438857 13.336399 9.776492 13.471352 13.552933 4.908841 7.331338 2.176392 4.236222 4.529735 2.900811 3.301505 1.105600 11.061189 10.642376 12.909266 11.529997 14.227145 13.426360 10.118318 9.708253 14.411321 13.145166 13.775328 12.789458 13.665565 14.520814 6.720945 4.979987 5.429103 3.530818 1.773181 0.000000 4.244163 8.415010 6.943389 11.947876 6.295036 10.786291 12.240983 13.199793 9.522890 13.115029 13.345279 4.889290 7.098283 2.165672 4.649222 4.066202 3.473292 2.657474 1.102769 11.041623 10.706817 12.844702 11.324110 14.040077 13.438123 9.723812 9.369989 14.065961 12.654674 13.428097 12.630946 13.313143 14.356958 6.929767 5.607390 4.744688 2.383685 1.789656 1.789758 0.000000 0.9413631 0.0865749 0.0819372 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= 221 223 223 223 223 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 9941 LenP2D= 30773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.12D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 220 220 222 222 222 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1264.47186063069 -1264.47308990161 -0.001229270922 -1264.79351596551 -0.320426063898 -1264.69753971064 0.095976254872 -1264.91664453022 -0.219104819575 -1264.94098144804 -0.024336917827 -1264.94191077579 -0.000929327743 -1264.94206703297 -0.000156257186 -1264.94208458683 -0.000017553861 -1264.94207861279 0.000005974041 -1264.94207854316 0.000000069631 -1264.94207911716 -0.000000573998 -1264.94207923948 -0.000000122322 -1264.94207927472 -0.000000035243 -1264.94207927694 -0.000000002217 -1264.94207927719 -0.000000000253 -1264.94207927727 -0.000000000078 -1264.94207927722 0.000000000051 -1264.94207928 18 1.261087133126e+03 -5.920295344083e+03 1.918706423035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 2818572288 MDV= 2400179839 LenX= 2400179839 LenY= 2400121798 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.86925204e-01 4.30462883e-01 4.14875836e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 8 7 7 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 0.030158890 0.029884061 0.008328563 0.012387362 0.039947731 0.006902399 0.000853730 -0.046368566 -0.012062643 0.004901992 -0.001427262 -0.003197277 -0.000113876 0.014194478 0.003913075 0.014262480 0.001076516 -0.007667112 -0.008583042 -0.017705155 -0.009777740 -0.006198755 0.006060551 -0.017725597 -0.014970954 -0.016087785 0.000277269 -0.010001153 -0.006834016 0.007166800 -0.004696500 0.012781342 -0.000708843 -0.031618298 -0.007431304 -0.002439474 0.011529592 0.025888444 0.006612693 0.024515359 -0.013122936 -0.003097956 0.004882619 0.016999189 0.004579702 0.012535203 -0.030141287 -0.007770101 -0.029892173 -0.018986497 -0.005439991 -0.010188478 0.004589786 0.001081706 0.007178969 -0.002279692 -0.000489744 -0.004098233 0.003575693 -0.004251119 0.002039856 0.004165783 0.013999131 0.001766691 0.004468280 0.014444221 0.009225543 0.000621512 -0.001651469 -0.002520933 -0.007671022 0.001433767 -0.001054371 0.003967800 0.014692037 -0.003177295 -0.004729729 -0.004227319 -0.003401871 -0.008437803 0.000855456 -0.006189704 0.002440725 0.000497296 0.000723675 0.001138583 -0.005787725 -0.000253347 -0.005934310 0.003374704 0.005039769 0.004119969 -0.000073140 0.002227072 -0.003552638 -0.004264018 -0.005745150 0.004038843 -0.000226329 -0.005118778 0.003383398 0.000760744 -0.000833240 0.005652897 0.001466456 -0.012125494 0.002003999 0.000331915 0.003930699 -0.003600901 -0.000908760 0.007069693 0.004757553 -0.001614809 0.007018904 0.003265508 0.003927234 -0.001466450 -0.004711737 -0.001264003 0.046368566 0.011380034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1264.96929057179 -1264.96933324774 -0.000042675945 -1264.96933321405 0.000000033692 -1264.96933337845 -0.000000164403 -1264.96933339225 -0.000000013801 -1264.96933340061 -0.000000008363 -1264.96933340080 -0.000000000186 -1264.96933340081 -0.000000000011 -1264.96933340082 -0.000000000012 -1264.96933340 9 1.259664220939e+03 -5.860408043221e+03 1.889736328947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 2818572288 MDV= 2400179839 LenX= 2400179839 LenY= 2400121798 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.702571 -18.804656 -18.756337 -14.053411 -13.990661 -10.055252 -9.967779 -9.967334 -9.951296 -9.926975 -9.925917 -9.922979 -9.922034 -9.921485 -9.914433 -9.907220 -9.895866 -9.884546 -9.883575 -9.181608 -7.007196 -6.993777 -6.993361 -1.014137 -0.933727 -0.880284 -0.838682 -0.809310 -0.758530 -0.717153 -0.695493 -0.688616 -0.673349 -0.651008 -0.628738 -0.587346 -0.570396 -0.561882 -0.553439 -0.517523 -0.511970 -0.502859 -0.472500 -0.445726 -0.434152 -0.426881 -0.422019 -0.418717 -0.407921 -0.396509 -0.392293 -0.391000 -0.382727 -0.380777 -0.378426 -0.363610 -0.348719 -0.343696 -0.340971 -0.336493 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1.854857 1.879295 2.649254 2.125990 1.979603 2.005148 2.547168 2.116168 1.575906 2.866271 2.597827 2.317469 2.227268 2.154167 3.171201 2.445110 2.650032 2.702575 2.973623 2.583922 2.555640 2.392654 2.645071 2.529134 2.560613 2.447213 2.774790 2.596523 2.896112 2.722469 2.911833 3.049669 2.915884 2.968306 2.833088 2.891495 2.822652 3.032154 2.964228 2.920779 2.924225 2.922216 2.801224 2.794815 2.593337 2.625711 2.535691 2.758737 2.857992 2.616115 2.612940 2.658751 2.601875 2.589199 2.972844 2.843512 2.950340 2.708233 2.713152 3.202970 2.761226 2.826472 2.763773 3.097287 2.715339 2.965544 3.231212 3.634026 3.847099 4.948938 5.255332 16.519266 16.578244 16.514458 34.871140 57.408451 57.395344 57.404025 57.406103 57.409583 57.411032 57.407622 57.400821 57.381443 57.382739 57.382488 57.386545 57.397730 57.383758 80.072618 80.072376 105.849145 105.843182 561.945839 1.259664220939D+03 PT5884S Mon May 1 23:00:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O N N 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 -0.002757 -0.280357 -0.249843 -0.047241 -0.470270 -0.365235 -0.323333 -0.321103 -0.310937 -0.742668 -0.745547 0.536653 0.229497 0.613532 -0.470284 -0.369754 -0.341868 -0.451395 -0.814486 0.243424 0.186866 0.184032 0.221568 0.232671 0.180728 0.239847 0.233880 0.222630 0.236638 0.218809 0.224846 0.235923 0.220858 0.324629 0.252804 0.311757 0.245932 0.240579 0.240391 0.228583 0.00000 -10.05525 -9.96778 -9.96733 -9.95130 -9.92698 -9.92592 -9.92298 -9.92203 -9.92149 -9.91443 -9.90722 -9.89587 -9.88455 -9.88357 -9.18161 -7.00720 -6.99378 -6.99336 -1.01414 -0.93373 -0.88028 -0.83868 -0.80931 -0.75853 -0.71715 -0.69549 -0.68862 -0.67335 -0.65101 -0.62874 -0.58735 -0.57040 -0.56188 -0.55344 -0.51752 -0.51197 -0.50286 -0.47250 -0.44573 -0.43415 -0.42688 -0.42202 -0.41872 -0.40792 -0.39651 -0.39229 -0.39100 -0.38273 -0.38078 -0.37843 -0.36361 -0.34872 -0.34370 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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 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 -100.70257 -18.80466 -18.75634 -14.05341 -13.99066 -10.05525 -9.96778 -9.96733 -9.95130 -9.92698 -9.92592 -9.92298 -9.92203 -9.92149 -9.91443 -9.90722 -9.89587 -9.88455 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0.79690 0.09673 0.13399 0.22163 1.17450 0.81384 0.74402 0.71010 0.85851 0.83695 0.83536 0.04869 0.01102 0.21087 1.17441 0.81402 0.75332 0.55644 0.91556 0.90694 0.78421 0.06511 0.18353 0.23863 1.17419 0.81433 0.72291 0.72306 0.86907 0.93205 0.93280 0.14349 0.24883 0.23753 0.51610 0.26403 0.51204 0.27704 0.51274 0.29502 0.51797 0.27342 0.51783 0.27505 0.51311 0.29652 0.51301 0.24933 0.51192 0.25445 0.51231 0.28000 0.50886 0.26187 0.50932 0.28243 0.51242 0.27917 0.50897 0.26194 0.50933 0.28281 0.48985 0.17791 0.51143 0.23602 0.50586 0.19111 0.51520 0.24960 0.50617 0.24966 0.50619 0.24981 0.51167 0.26469 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 Cl O O N N 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 -0.067077 -0.314796 -0.270374 -0.108928 -0.465606 -0.380917 -0.328442 -0.327366 -0.259513 -0.668807 -0.668948 0.507662 0.263626 0.534651 -0.465362 -0.371335 -0.243860 -0.392179 -0.798260 0.219873 0.210916 0.192235 0.208617 0.207117 0.190369 0.237663 0.233629 0.207688 0.229272 0.208248 0.208406 0.229099 0.207865 0.332235 0.252551 0.303037 0.235200 0.244172 0.243999 0.223639 0.00000 -9.05421839e-01 3.50880812e-01 3.84676028e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3014 0.8918 0.9777 2.6547 -110.3986 -120.2867 -124.2060 -9.9830 -6.9758 -0.4244 7.8985 -1.9896 -5.9089 -9.9830 -6.9758 -0.4244 -129.0519 -36.3553 -26.2418 -21.9029 -64.4535 -16.6786 -28.3939 -12.6626 -7.3059 10.2027 -14634.9584 -1255.3075 -455.2426 -568.7915 -301.9351 -184.2075 -40.7995 -80.4349 -54.7201 -2722.6590 -2663.0105 -287.7936 -37.2347 -54.4594 -46.6454 0 -1264.9693334 3.8E-9 6.616E-6 5.8723426,-1.4792056,-4.3931371,-7.4220881,-5.1863429,-0.315532 C01 [X(C14H21Cl1N2O2)] -0.9054218 0.3508808 0.384676 @ 0.000001772 0.000003931 -0.000001725 0.000005968 -0.000000318 0.000003724 0.000004185 0.000012647 0.000007297 -0.000011840 0.000013515 0.000018796 0.000007988 0.000003024 -0.000007304 -0.000013881 -0.000007123 -0.000008777 0.000005421 0.000016158 -0.000010701 0.000014443 -0.000027557 -0.000000310 0.000000780 -0.000004938 -0.000006082 -0.000001797 -0.000000587 0.000003588 0.000003651 0.000002889 -0.000009225 0.000006473 0.000002882 0.000002444 -0.000006132 -0.000017128 -0.000008636 -0.000000775 0.000015441 0.000005341 -0.000009327 0.000001409 -0.000004610 -0.000012638 0.000006043 0.000013374 0.000006123 -0.000009846 -0.000012059 0.000001438 -0.000015173 0.000003436 0.000001686 0.000002253 -0.000004319 0.000002278 0.000002021 -0.000000966 0.000002511 0.000004392 -0.000002492 -0.000001834 0.000003472 0.000001810 -0.000001318 0.000002499 0.000004639 -0.000004176 0.000002825 -0.000002341 0.000000963 0.000004381 -0.000002541 -0.000000948 0.000000197 0.000000198 -0.000001471 0.000002800 0.000004054 -0.000002116 -0.000000033 0.000004544 -0.000000283 0.000000001 0.000003277 -0.000000012 0.000000216 0.000004700 -0.000000289 0.000001909 -0.000002969 0.000000673 -0.000005920 -0.000000453 -0.000000422 -0.000003743 -0.000003755 -0.000000661 -0.000001626 0.000003588 0.000001692 0.000002584 -0.000006410 0.000003078 -0.000004295 -0.000002161 -0.000001499 -0.000001088 0.000003950 -0.000000018 -0.000001093 0.000004928 -0.000000176 -0.000005642 0.000004054 0.000000491 -0.000001380 0.000000095 263.61499999999984 AuxInfo=1/0/N:10,11,19,7,8,18,16,6,9,15,14,12,17,13,1,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:40ClOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s5;s2s3s5;;s12;s12;s1s14s15;s14s16;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000030016 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H21ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61499999999984 0 1 AuxInfo=1/0/N:10,11,19,7,8,18,16,6,9,15,14,12,17,13,1,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:40ClOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s5;s2s3s5;;s12;s12;s1s14s15;s14s16;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11582.inp" -scrdir="/scratch/" chk=000030016-Freq.chk nprocshared=8 mem=21GB #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 000030016 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 2 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 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| 0.000143 0.000036 0.076559 0.027176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.130102e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1446.0381749389 240 552 240 76 76 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 40 40 40 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 0 263.61499999999984 AuxInfo=1/0/N:10,11,19,7,8,18,16,6,9,15,14,12,17,13,1,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:40ClOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s5;s2s3s5;;s12;s12;s1s14s15;s14s16;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.357253 0.000000 7.124795 2.358964 0.000000 11.062720 3.745377 5.139108 0.000000 5.188190 2.254275 2.373761 5.984700 0.000000 9.641427 2.426823 4.242294 1.482816 4.654299 0.000000 11.613266 4.469023 5.482709 1.488828 6.563258 2.475690 0.000000 12.020234 4.836361 6.476133 1.486757 7.080501 2.485320 2.489929 0.000000 8.804512 1.489917 2.789347 2.465835 3.636089 1.534140 3.223994 3.710692 0.000000 12.846284 5.664746 6.283786 2.526782 7.722090 3.799664 1.540395 3.185852 4.273444 0.000000 12.100033 5.107022 6.751254 2.521647 7.267658 3.162588 3.816201 1.540467 4.078081 4.304592 0.000000 4.103835 3.640621 3.024546 7.337419 1.420041 6.045227 7.831351 8.476910 4.942787 8.925157 8.644797 0.000000 6.524100 1.406756 1.255501 4.887376 1.387407 3.711593 5.415735 6.101571 2.455671 6.461694 6.347581 2.518419 0.000000 2.809440 6.508882 5.417829 10.164226 4.297911 8.908214 10.560422 11.342499 7.746889 11.570465 11.481628 2.879257 5.291602 0.000000 2.771369 4.637496 4.420400 8.367020 2.425329 6.984276 8.918018 9.397567 6.057301 10.109362 9.524299 1.419795 3.753015 2.483643 0.000000 4.632661 4.403522 2.950876 7.885845 2.498708 6.746481 8.246305 9.141388 5.456938 9.164557 9.331008 1.418941 3.046074 2.488023 2.450622 0.000000 1.832539 5.961831 5.397406 9.690194 3.712242 8.335491 10.184766 10.761588 7.336536 11.326047 10.879801 2.435235 4.945472 1.415106 1.403534 2.800644 0.000000 4.102218 5.791709 4.311314 9.293144 3.765279 8.147697 9.621120 10.549582 6.866309 10.516159 10.720674 2.440103 4.450866 1.419611 2.803868 1.409543 2.397065 0.000000 3.146012 8.019641 6.825084 11.659533 5.811804 10.416610 12.021763 12.850916 9.238272 12.998581 12.979930 4.393195 6.783799 1.513962 3.876669 3.874527 2.571620 2.563250 0.000000 9.560301 2.661943 4.771571 2.124730 4.784716 1.104228 3.381548 2.513444 2.158749 4.636096 2.760883 6.202455 4.049668 9.078952 6.996580 7.054599 8.382103 8.435497 10.592157 0.000000 9.403778 2.616979 4.471847 2.171527 4.618063 1.115253 2.613868 3.082250 2.176075 4.122536 4.022992 5.977451 3.840432 8.799755 6.824397 6.748576 8.170695 8.114793 10.296462 1.781550 0.000000 11.977995 5.045522 6.272899 2.162401 7.091967 2.951388 1.119541 2.691322 3.992891 2.190189 4.201247 8.375315 6.071499 11.108472 9.361132 8.891414 10.646860 10.251343 12.570715 3.726221 2.740588 0.000000 10.874998 3.965017 4.693283 2.107930 5.875227 2.515560 1.106243 3.404433 2.851595 2.162442 4.617600 7.060344 4.716528 9.703751 8.186270 7.391105 9.398843 8.736371 11.138678 3.588216 2.454492 1.780721 0.000000 13.025006 5.767063 7.207903 2.104075 8.019584 3.400859 2.542340 1.104977 4.526189 2.740689 2.162083 9.395503 6.963555 12.240336 10.371955 9.975029 11.719774 11.383794 13.740717 3.591734 3.906241 2.647103 3.616803 0.000000 11.946874 5.040122 6.926798 2.163200 7.211324 2.701067 2.953444 1.119533 4.159592 3.902147 2.189875 8.625821 6.387200 11.501202 9.421425 9.420651 10.809391 10.814733 13.013867 2.548706 2.957004 2.751249 3.797767 1.781131 0.000000 9.148561 2.123247 3.026172 2.753990 4.048120 2.186016 3.738661 3.806738 1.103777 4.511053 3.786842 5.280791 2.868293 8.009983 6.418120 5.703609 7.657790 7.089021 9.478530 2.486855 3.099347 4.630973 3.555157 4.595047 4.446943 0.000000 9.064134 2.124008 2.499488 2.747905 3.912507 2.206933 2.996182 4.185861 1.104163 3.880412 4.770528 5.068445 2.596596 7.737183 6.301707 5.345061 7.490546 6.729802 9.189091 3.099962 2.580510 3.850563 2.326129 4.807184 4.704046 1.793353 0.000000 13.650371 6.359899 7.171631 2.830487 8.509954 4.271334 2.205960 2.945360 4.947409 1.105012 3.969274 9.767126 7.273704 12.472600 10.915664 10.073510 12.171240 11.444824 13.920615 4.917508 4.674137 2.577212 3.099959 2.166020 3.681164 5.061360 4.738282 0.000000 12.647381 5.508282 5.812153 2.782841 7.487113 3.956668 2.182324 3.615109 4.058685 1.103780 4.426869 8.626266 6.153769 11.199228 9.883502 8.741606 11.052798 10.073566 12.601907 4.792719 4.472957 3.107052 2.503331 3.303203 4.508868 4.093255 3.583719 1.785907 0.000000 13.314040 6.341261 6.773538 3.476262 8.277498 4.610733 2.187086 4.153661 5.032619 1.106013 5.368101 9.412955 7.030567 11.963052 10.607587 9.576103 11.777636 10.884473 13.354741 5.525499 4.731394 2.507702 2.500262 3.641661 4.723008 5.388156 4.470173 1.784010 1.796266 0.000000 11.202306 4.489181 6.291189 2.823118 6.533012 2.914285 4.275410 2.205717 3.714236 5.009473 1.105456 7.900846 5.747188 10.719014 8.694238 8.676087 10.051624 10.042147 12.211918 2.196303 3.799641 4.683596 4.889394 3.099266 2.577844 3.386202 4.598216 4.855020 5.061668 6.070560 0.000000 12.384359 5.327039 6.639440 2.776673 7.453903 3.585579 3.980059 2.181420 4.154311 4.143645 1.103788 8.774794 6.420271 11.550659 9.755160 9.317068 11.065080 10.695297 13.026579 3.374373 4.574827 4.586763 4.736243 2.500154 3.106098 3.634729 4.727568 3.801762 4.017899 5.241261 1.786410 0.000000 12.942397 6.109200 7.836888 3.472820 8.237271 4.134822 4.631596 2.188375 5.152945 5.019712 1.106079 9.621736 7.384457 12.459485 10.432616 10.363507 11.799844 11.746055 13.957949 3.629527 4.880663 4.839359 5.528976 2.504244 2.507323 4.873208 5.857327 4.484040 5.242825 6.035843 1.784185 1.796845 0.000000 5.160910 2.278417 3.220315 5.922477 1.022183 4.492269 6.606235 6.865913 3.767151 7.882503 7.025304 2.099783 2.039450 4.828231 2.570723 3.394526 3.969167 4.539753 6.318462 4.437391 4.377789 7.020769 6.023471 7.866376 6.859826 4.232428 4.253722 8.592805 7.758323 8.483585 6.215808 7.347183 7.919930 0.000000 2.869342 4.616794 4.939366 8.265609 2.653159 6.821202 8.897613 9.169610 6.098658 10.184131 9.273093 2.193597 4.039088 3.463183 1.095161 3.450861 2.168375 3.898804 4.739880 6.700069 6.606674 9.249247 8.250155 10.187130 9.081723 6.500229 6.490806 10.925596 10.049209 10.724174 8.391033 9.613053 10.110983 2.352144 0.000000 5.724021 4.166359 2.236683 7.355213 2.750044 6.359646 7.638746 8.676056 4.966987 8.426195 8.896249 2.176931 2.760541 3.473572 3.439519 1.091410 3.892053 2.183014 4.745934 6.786166 6.445619 8.364622 6.764684 9.435442 9.059737 5.159260 4.701093 9.357627 7.928132 8.812131 8.337142 8.786056 9.963628 3.759404 4.355702 0.000000 4.971826 6.516056 4.736100 9.844468 4.654064 8.800311 10.090218 11.154494 7.444575 10.862865 11.337871 3.427965 5.125394 2.164417 3.900009 2.161715 3.393277 1.096158 2.752341 9.166235 8.807410 10.773317 9.172013 11.930093 11.494844 7.614486 7.187242 11.820726 10.348612 11.177044 10.718125 11.227003 12.389299 5.506750 4.994962 2.499469 0.000000 3.060629 8.512274 7.435777 12.202743 6.294415 10.934497 12.674319 13.330329 9.762887 13.665130 13.346365 4.906724 7.326235 2.175852 4.238562 4.524127 2.905705 3.295290 1.105678 11.014278 10.873516 13.241504 11.841948 14.255804 13.491600 9.920861 9.810357 14.546881 13.247178 14.086726 12.522694 13.389781 14.292337 6.719470 4.984261 5.421360 3.521481 0.000000 3.047035 8.515360 7.443428 12.144828 6.297199 10.869638 12.438857 13.336399 9.776491 13.471353 13.552933 4.908841 7.331337 2.176392 4.236222 4.529735 2.900811 3.301506 1.105600 11.061189 10.642377 12.909265 11.529998 14.227146 13.426360 10.118318 9.708253 14.411321 13.145166 13.775327 12.789458 13.665565 14.520815 6.720945 4.979987 5.429103 3.530818 1.773181 0.000000 4.244163 8.415010 6.943389 11.947876 6.295036 10.786291 12.240983 13.199794 9.522890 13.115030 13.345279 4.889291 7.098283 2.165672 4.649222 4.066202 3.473292 2.657475 1.102769 11.041623 10.706818 12.844702 11.324111 14.040078 13.438124 9.723812 9.369990 14.065962 12.654674 13.428097 12.630946 13.313144 14.356959 6.929768 5.607390 4.744689 2.383685 1.789655 1.789758 0.000000 C14H21ClN2O2 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 0 263.61499999999984 AuxInfo=1/0/N:10,11,19,7,8,18,16,6,9,15,14,12,17,13,1,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:40ClOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s5;s2s3s5;;s12;s12;s1s14s15;s14s16;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9413631 0.0865749 0.0819372 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= 12880 NPrTT= 64007 LenC2= 9941 LenP2D= 30773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.12D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 220 222 222 222 222 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1264.53104133274 -1264.47386296359 0.057178369158 -1264.79494375954 -0.321080795951 -1264.72150530952 0.073438450018 -1264.92176224028 -0.200256930761 -1264.96808401955 -0.046321779269 -1264.96882544242 -0.000741422873 -1264.96915553165 -0.000330089223 -1264.96917913190 -0.000023600255 -1264.96918240085 -0.000003268953 -1264.96923391912 -0.000051518271 -1264.96923412075 -0.000000201630 -1264.96923413048 -0.000000009722 -1264.96923427136 -0.000000140885 -1264.96923429192 -0.000000020562 -1264.96923429233 -0.000000000404 -1264.96923429233 0.000000000000 -1264.96923429234 -0.000000000015 -1264.96923429 18 1.259664775504e+03 -5.860408914374e+03 1.889736729639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391490. IVT= 195190 IEndB= 195190 NGot= 2818572288 MDV= 2400179439 LenX= 2400179439 LenY= 2400121398 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208205. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.16D+02 1.41D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.08D+02 2.69D+00. 120 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 4.62D-01 8.98D-02. 120 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.29D-04 1.60D-03. 69 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 3.95D-08 2.34D-05. 9 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 3.05D-12 1.87D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 8.97D-16 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 560 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.004 -3.677 178.304 -5.227 10.410 117.031 417.761 -15.498 343.246 -12.976 40.612 186.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1951S Mon May 1 23:05:12 2017 -100.70257 -18.80466 -18.75633 -14.05342 -13.99060 -10.05525 -9.96778 -9.96733 -9.95130 -9.92697 -9.92591 -9.92298 -9.92202 -9.92147 -9.91443 -9.90721 -9.89587 -9.88454 -9.88356 -9.18161 -7.00720 -6.99378 -6.99336 -1.01414 -0.93373 -0.88029 -0.83866 -0.80931 -0.75853 -0.71715 -0.69549 -0.68861 -0.67335 -0.65101 -0.62874 -0.58734 -0.57040 -0.56188 -0.55344 -0.51752 -0.51197 -0.50286 -0.47250 -0.44572 -0.43415 -0.42688 -0.42201 -0.41871 -0.40792 -0.39651 -0.39229 -0.39100 -0.38272 -0.38077 -0.37842 -0.36361 -0.34872 -0.34369 -0.34096 -0.33649 -0.33202 -0.32193 -0.31806 -0.31542 -0.31266 -0.30732 -0.30236 -0.29515 -0.28971 -0.26892 -0.26749 -0.25462 -0.23524 -0.22523 -0.19901 -0.16440 -0.04976 -0.04708 -0.01724 0.00093 0.04143 0.05956 0.08044 0.08451 0.08916 0.09387 0.10091 0.10650 0.10951 0.11519 0.11983 0.12714 0.13213 0.13744 0.14248 0.14820 0.15052 0.15809 0.16136 0.16801 0.17156 0.17684 0.17871 0.17936 0.18327 0.18613 0.18969 0.19022 0.20743 0.21076 0.21966 0.22700 0.23103 0.23434 0.24015 0.24251 0.24847 0.25850 0.26753 0.26993 0.27367 0.28022 0.29184 0.29933 0.30256 0.30517 0.31319 0.31597 0.32980 0.33029 0.33455 0.34597 0.35128 0.35781 0.36395 0.37046 0.37931 0.38214 0.38783 0.39798 0.40134 0.41018 0.41918 0.42339 0.42935 0.43493 0.44532 0.44881 0.45886 0.47314 0.48552 0.49141 0.49284 0.49742 0.50789 0.51601 0.54431 0.56843 0.57835 0.58585 0.61670 0.62340 0.65419 0.69113 0.69194 0.69851 0.70687 0.71736 0.72719 0.78100 0.78572 0.79385 0.81613 0.82214 0.83518 0.84848 0.87750 0.89048 0.89631 0.90138 0.91283 0.92338 0.93515 0.94420 0.95483 0.96675 0.97092 1.00056 1.01149 1.02245 1.04867 1.06244 1.06565 1.06978 1.07683 1.08574 1.08923 1.10540 1.11280 1.12681 1.13122 1.14300 1.16370 1.18465 1.19447 1.24435 1.27182 1.28610 1.29287 1.33446 1.36174 1.38674 1.41717 1.45889 1.51188 1.67035 1.72285 5.87865 5.91427 5.93029 8.82870 22.27512 22.37972 22.48875 22.52503 22.53078 22.55198 22.57198 22.61449 22.62121 22.63920 22.64482 22.66181 22.68897 22.77856 31.48713 31.53338 41.50561 41.53352 217.73310 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 Cl O O N N 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 -0.067071 -0.314776 -0.270403 -0.108722 -0.465620 -0.380789 -0.328644 -0.327495 -0.259675 -0.668484 -0.668815 0.507745 0.263674 0.534677 -0.465298 -0.371410 -0.243944 -0.392249 -0.798259 0.219824 0.210900 0.192256 0.208646 0.207084 0.190358 0.237664 0.233665 0.207619 0.229190 0.208192 0.208376 0.229040 0.207859 0.332253 0.252560 0.303029 0.235219 0.244179 0.243998 0.223649 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 Cl O O N N C C C C C C C C C C C C C C -0.067071 -0.314776 -0.270403 -0.108722 -0.133367 0.049936 0.072258 0.069947 0.211654 -0.023483 -0.023541 0.507745 0.263674 0.534677 -0.212739 -0.068380 -0.243944 -0.157030 -0.086433 0.00000 -8.90999627e-01 -4.22659600e-01 -3.43764508e-01 2.90004371e+02 -3.67674731e+00 1.78304326e+02 -5.22708071e+00 1.04104631e+01 1.17031078e+02 -24.9692 -9.7136 -3.8846 -0.0005 0.0006 0.0008 2.4472 12.7572 29.9771 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.6699 8.3530 29.9311 48.9320 56.7776 61.9974 73.1033 84.1922 107.2494 117.6555 145.8922 155.6899 168.3276 183.7082 201.0629 206.2739 227.6449 261.7424 279.0188 281.9210 310.4041 335.7234 361.7933 392.7081 414.8257 441.5867 444.1388 452.5680 487.1091 572.2418 578.9631 641.3865 663.9204 699.8647 701.3531 708.9351 747.8057 771.0804 787.6547 794.1310 802.2898 840.9745 860.2040 868.5136 909.9231 915.8893 975.5056 988.1955 996.1547 1014.4586 1027.2440 1046.5730 1060.2119 1065.0329 1075.3743 1084.9239 1093.4754 1122.7741 1156.4703 1159.7711 1172.0302 1207.4955 1216.3735 1232.8543 1259.3961 1275.5980 1285.7628 1290.7611 1292.8986 1326.2059 1357.1188 1361.3560 1366.0051 1385.0965 1386.6298 1388.9741 1400.9772 1405.2463 1459.8272 1461.9637 1462.1426 1465.8037 1470.4058 1473.5873 1479.1080 1485.6228 1486.5818 1490.6885 1491.6592 1516.3249 1580.6988 1626.8432 1663.6684 2855.8189 2864.3934 2907.4122 2982.7215 2982.9585 2984.2662 3020.0545 3023.3101 3036.1146 3046.9838 3061.3625 3074.8312 3077.0695 3092.3848 3092.7127 3093.1654 3093.5028 3137.0838 3146.2810 3192.5466 3544.7725 3.8689 4.5637 4.3558 3.7749 7.4292 2.7657 3.6163 2.0480 1.1454 2.7403 2.9940 2.6527 2.2841 2.7170 3.5540 1.6905 2.5888 2.7033 3.4803 2.5212 2.8990 3.9595 3.6594 6.6218 3.6471 3.0542 3.6815 2.8375 2.9716 5.6599 3.7775 1.3722 7.4994 3.1958 4.5361 6.2149 2.9682 3.4705 1.1652 1.1446 1.3264 1.2682 1.6250 6.0397 4.7292 2.2654 1.3191 2.3447 1.4953 6.3600 2.9648 1.5079 1.9388 2.3014 1.9054 2.1827 2.9074 1.7118 1.9911 1.5132 1.6579 2.2629 1.6798 1.6196 2.4290 1.1124 1.2144 1.2440 1.7215 1.3511 3.5744 1.3498 1.3732 1.4652 1.2291 1.2470 1.4335 2.8731 1.0575 1.0538 1.0451 1.2418 1.0557 1.0701 1.0515 1.0788 1.0797 1.1915 1.7239 2.7043 4.5150 7.1235 8.5215 1.0720 1.0714 1.0700 1.0357 1.0369 1.0358 1.0585 1.0863 1.0877 1.0906 1.0973 1.0986 1.0981 1.1007 1.1009 1.0995 1.1083 1.0905 1.0926 1.0946 1.0762 0.0008 0.0002 0.0023 0.0053 0.0141 0.0063 0.0114 0.0086 0.0078 0.0224 0.0375 0.0379 0.0381 0.0540 0.0847 0.0424 0.0790 0.1091 0.1596 0.1181 0.1646 0.2629 0.2822 0.6017 0.3698 0.3509 0.4279 0.3424 0.4154 1.0920 0.7460 0.3326 1.9476 0.9223 1.3146 1.8403 0.9780 1.2157 0.4259 0.4253 0.5030 0.5284 0.7084 2.6842 2.3070 1.1197 0.7396 1.3490 0.8743 3.8563 1.8433 0.9731 1.2840 1.5380 1.2982 1.5137 2.0482 1.2714 1.5689 1.1992 1.3418 1.9440 1.4643 1.4504 2.2699 1.0664 1.1828 1.2212 1.6955 1.4001 3.8787 1.4739 1.5097 1.6562 1.3924 1.4174 1.6578 3.3428 1.3278 1.3270 1.3163 1.5720 1.3449 1.3690 1.3553 1.4028 1.4059 1.5599 2.2600 3.6635 6.6468 11.1080 13.8963 5.1510 5.1791 5.3289 5.4289 5.4360 5.4351 5.6879 5.8499 5.9072 5.9658 6.0593 6.1196 6.1261 6.2014 6.2039 6.1980 6.2488 6.3233 6.3726 6.5730 7.9671 0.0404 0.0200 0.0931 0.8813 4.4885 0.5827 0.0736 0.1550 0.3810 1.3779 0.5019 0.3213 1.2246 4.0891 4.1741 2.5499 1.6445 4.5348 12.6864 3.1076 5.4090 0.3933 2.2525 2.8662 15.2254 6.9906 7.8236 15.0794 3.5387 3.1251 17.5525 38.9981 13.3080 30.1891 21.9665 22.2794 8.9721 1.9139 6.3569 3.6589 8.7604 13.0574 64.1728 65.1141 8.9293 6.7512 3.7178 24.0849 49.6375 193.6304 95.5821 8.0479 48.0219 87.6098 25.8390 2.3377 8.5540 10.6864 410.1289 110.1091 107.7254 26.8041 2.5207 22.6102 12.1979 1.6616 10.4250 27.6748 3.7943 7.4167 127.2730 3.7569 15.0184 3.5215 20.7724 20.3447 38.9948 20.2202 1.9660 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