Gaussian 09 GINC-KIMIK2073 CBGUSER 000131364 EM64L-G09RevD.01 16-Jul-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 297.6510999999998 0 1 AuxInfo=1/0/N:13,19,20,15,16,9,8,14,12,6,22,21,11,10,7,5,18,17,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1/rA:40ClOO1NCCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s8;s7s9;s5;s7;s4;s10;s11;s11;s2s12;s1s14s17;s15;s16;s19s20;s3s21;s5;s6;s6;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;s16;s19;s20;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28724.inp" -scrdir="/scratch/" chk=000131364.chk nprocshared=4 mem=3GB #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 000131364 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R41 R42 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 19 19 20 20 21 22 18 17 39 22 6 8 13 6 7 11 23 24 25 10 12 9 26 27 10 28 29 14 15 16 17 30 31 32 33 18 34 19 35 20 36 18 21 37 21 38 22 40 1.7243 1.3633 0.973 1.234 1.4754 1.4696 1.4681 1.5541 1.5313 1.5311 1.1009 1.0983 1.0989 1.4121 1.4082 1.5304 1.0983 1.0983 1.5083 1.0981 1.0972 1.407 1.3896 1.3894 1.3969 1.0867 1.0959 1.096 1.0958 1.3914 1.0886 1.395 1.0855 1.395 1.0864 1.3875 1.3949 1.0871 1.3947 1.0869 1.4546 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 8 6 6 6 7 7 11 4 4 4 5 5 24 5 5 10 4 4 4 9 9 26 8 8 8 10 10 28 7 7 9 5 5 15 7 7 17 4 4 4 31 31 32 10 10 18 11 11 19 11 11 20 2 2 12 1 1 14 15 15 21 16 16 21 19 19 20 3 3 21 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 39 8 13 13 7 11 23 11 23 23 5 24 25 24 25 25 10 12 12 9 26 27 26 27 27 10 28 29 28 29 29 9 14 14 15 16 16 17 30 30 31 32 33 32 33 33 18 34 34 19 35 35 20 36 36 12 18 18 14 17 17 21 37 37 21 38 38 20 22 22 21 40 40 108.2891 113.6292 109.5657 109.44 111.6243 111.6114 107.057 114.8178 106.8146 104.2193 114.1501 105.715 110.6116 107.9086 111.0849 106.9363 119.6768 122.3865 117.9367 113.4249 111.309 107.921 111.1329 106.003 106.6206 112.6697 107.7919 111.5974 109.3154 110.0417 105.0988 121.5055 119.9735 118.5202 119.6093 119.6169 120.7738 121.4813 121.0541 117.4642 110.7262 112.0364 110.7828 108.4194 106.2059 108.4573 120.9253 119.5227 119.5513 119.6052 122.2663 118.1099 119.6161 121.0567 119.327 118.6722 121.246 120.0817 119.2106 121.1903 119.5988 120.004 119.1532 120.842 119.9996 118.7168 121.2837 120.0014 120.0369 119.9616 123.0812 120.2654 116.6534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 39 39 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 7 7 7 11 11 11 23 23 23 6 6 11 11 23 23 6 6 7 7 23 23 5 5 12 12 5 5 10 10 4 4 4 26 26 26 27 27 27 8 8 28 28 29 29 7 7 9 9 5 5 16 16 5 5 15 15 7 7 30 30 10 10 34 34 11 11 35 35 11 11 36 36 2 2 12 12 15 15 37 37 16 16 38 38 19 19 20 20 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 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 12 18 5 24 25 5 24 25 9 26 27 9 26 27 31 32 33 31 32 33 4 24 25 4 24 25 4 24 25 10 12 10 12 10 12 15 16 15 16 15 16 9 14 9 14 17 30 17 30 10 28 29 10 28 29 10 28 29 7 14 7 14 7 14 18 34 18 34 19 35 19 35 20 36 20 36 2 18 2 18 1 17 1 17 21 37 21 37 21 38 21 38 1 14 1 14 20 22 20 22 19 22 19 22 3 40 3 40 -179.9836 -0.03 -69.2971 172.2628 56.8497 167.9491 49.509 -65.9041 69.2119 -56.998 -173.6662 -167.9652 65.8248 -50.8434 -176.5178 62.3096 -58.9513 58.2751 -62.8975 175.8416 82.3978 -160.4187 -43.5011 -147.609 -30.4255 86.492 -34.1614 83.0221 -160.0604 -63.6994 116.2678 167.9971 -12.0356 53.007 -127.0258 -33.8784 146.2209 94.4315 -85.4691 -149.0834 31.016 0.9084 -179.417 -179.0603 0.6144 179.5738 -0.6672 -0.4585 179.3005 -83.0535 156.2488 41.3344 43.2497 -77.448 167.6376 158.7094 38.0117 -76.9028 63.8842 -115.795 -176.2947 4.0261 -61.3545 118.9663 -0.3743 179.919 179.31 -0.3967 -179.9107 -1.5113 -0.0113 178.3882 179.914 0.0907 0.0146 -179.8087 -179.9988 0.047 0.2339 -179.7203 -179.8444 -0.0483 -0.1378 179.6583 -0.0046 179.6649 -178.4702 1.1992 -0.002 -179.9694 179.8244 -0.143 0.0512 -179.7408 -179.9958 0.2121 0.017 -179.9271 -179.6468 0.4091 -0.0137 179.9305 179.9529 -0.103 179.9711 -0.0315 0.027 -179.9757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 240 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= 14878 NPrTT= 75206 LenC2= 12871 LenP2D= 40909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.98D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00645 0.00776 0.00793 0.01012 0.01120 0.01306 0.01366 0.01523 0.01653 0.01914 0.02051 0.02056 0.02071 0.02095 0.02154 0.02156 0.02158 0.02172 0.02175 0.02188 0.02191 0.02193 0.02201 0.02233 0.02241 0.03004 0.04027 0.04375 0.04912 0.05364 0.05492 0.05861 0.06196 0.06699 0.07011 0.07195 0.07494 0.08309 0.09037 0.09405 0.09579 0.09655 0.11047 0.13549 0.14787 0.15074 0.15778 0.15950 0.16000 0.16000 0.16000 0.16004 0.16017 0.16024 0.16153 0.16997 0.17637 0.18264 0.19636 0.20580 0.21997 0.22185 0.22880 0.23455 0.23577 0.24095 0.24289 0.24636 0.25013 0.25096 0.25477 0.26390 0.28220 0.29122 0.29524 0.30805 0.32003 0.33365 0.33619 0.33732 0.33829 0.33880 0.33900 0.33949 0.34004 0.34063 0.34121 0.34183 0.34472 0.34924 0.35055 0.35165 0.35218 0.35264 0.35353 0.35534 0.36053 0.38057 0.40482 0.41599 0.42298 0.43045 0.44017 0.45369 0.46012 0.46257 0.46335 0.47023 0.47418 0.49408 0.52607 0.54642 0.89154 RFO step: Lambda=-8.28633637D-08. 1 2 0.00109624 0.00000056 0.00000058 0.00000047 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.47163 2.63667 1.87846 2.38258 2.79659 2.80104 2.79597 2.96368 2.91024 2.88421 2.09695 2.08877 2.11659 2.70338 2.66729 2.92962 2.11741 2.09098 2.87381 2.08925 2.09488 2.67390 2.68601 2.68787 2.67082 2.06520 2.08756 2.11383 2.08724 2.65192 2.06839 2.66180 2.07052 2.65727 2.07195 2.66775 2.68241 2.07419 2.68532 2.07042 2.80242 2.11759 1.92066 2.00328 1.94793 1.94770 1.95525 1.94274 1.82422 1.97832 1.87776 1.87579 1.97445 1.86150 1.95611 1.88267 1.91098 1.87329 2.07572 2.12139 2.08606 1.98374 1.95371 1.86303 1.90390 1.88455 1.86984 2.00680 1.88135 1.86956 1.89744 1.93827 1.86458 2.12512 2.07702 2.08105 2.12420 2.09135 2.06764 2.12046 2.11946 2.04322 1.91172 1.98315 1.91387 1.88325 1.88446 1.88469 2.10012 2.09491 2.08815 2.10677 2.08943 2.08698 2.11427 2.07741 2.09150 2.06104 2.15963 2.06251 2.10340 2.05960 2.12018 2.10099 2.09640 2.08579 2.09443 2.12108 2.06768 2.08225 2.08893 2.11201 2.17899 2.10396 2.00023 3.13200 -0.00743 -1.23054 2.98569 0.94039 2.81455 0.74760 -1.29770 1.16276 -1.00403 -3.04478 -2.88222 1.23417 -0.80658 -3.04347 1.13234 -0.97843 0.97229 -1.13508 3.03734 1.47834 -2.75022 -0.71698 -2.56944 -0.51481 1.51843 -0.54972 1.50490 -2.74504 -1.10871 2.03035 2.95808 -0.18604 0.88669 -2.25743 -0.76752 2.37516 1.45543 -1.68509 -2.75524 0.38744 -0.00115 3.13589 -3.14026 -0.00323 -3.13207 0.02080 0.00698 -3.12334 -1.37564 2.78838 0.78737 0.81785 -1.30131 2.98087 2.84425 0.72509 -1.27592 1.09873 -2.03829 -3.07407 0.07209 -1.02749 2.11867 -0.00208 3.13768 3.13507 -0.00835 3.13546 -0.00895 -0.00720 3.13158 -3.13654 0.00320 0.00610 -3.13735 3.13840 -0.00523 -0.01400 3.12556 3.14106 0.00386 0.00129 -3.13590 0.00392 -3.14158 -3.13486 0.00283 -0.00168 3.13817 -3.14140 -0.00155 0.00190 3.13920 -3.13754 -0.00023 0.00064 -3.14107 -3.13708 0.00439 -0.00175 3.13996 3.14153 0.00006 3.13359 -0.00818 -0.00812 3.13330 0.00000 0.00011 0.00003 0.00002 0.00000 0.00003 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00028 -0.00028 -0.00044 -0.00044 0.00020 0.00009 -0.00004 -0.00015 -0.00016 -0.00009 0.00008 0.00016 -0.00023 -0.00023 -0.00018 -0.00015 -0.00015 -0.00011 -0.00001 -0.00001 0.00003 -0.00014 -0.00002 -0.00015 -0.00004 -0.00013 -0.00001 0.00015 0.00001 0.00004 -0.00010 -0.00001 0.00003 -0.00001 0.00003 0.00009 -0.00001 0.00009 -0.00001 0.00004 -0.00002 -0.00004 -0.00009 -0.00015 -0.00009 -0.00001 0.00005 -0.00003 0.00000 -0.00007 -0.00004 -0.00014 -0.00004 -0.00004 0.00005 0.00002 -0.00004 0.00008 0.00002 -0.00002 -0.00001 -0.00004 -0.00004 0.00010 0.00009 0.00001 0.00000 -0.00008 0.00004 -0.00007 0.00005 -0.00007 0.00025 0.00006 0.00004 -0.00004 0.00007 0.00009 0.00006 0.00001 -0.00006 -0.00001 -0.00001 0.00002 0.00011 -0.00002 -0.00001 0.00003 -0.00003 -0.00004 -0.00001 0.00003 -0.00004 0.00010 0.00007 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00012 0.00003 -0.00006 0.00003 0.00000 0.00006 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00029 0.00007 0.00004 0.00005 0.00028 -0.00038 -0.00010 0.00017 -0.00010 0.00010 0.00007 -0.00007 0.00002 -0.00004 0.00004 -0.00003 -0.00001 0.00010 -0.00009 -0.00016 -0.00001 -0.00014 0.00017 0.00009 0.00005 0.00013 0.00000 -0.00023 -0.00005 0.00007 0.00007 0.00008 0.00003 -0.00010 0.00000 0.00009 -0.00009 -0.00001 0.00013 -0.00012 -0.00004 0.00000 -0.00008 -0.00002 0.00020 -0.00004 0.00010 0.00002 -0.00012 0.00004 -0.00022 0.00018 0.00007 -0.00012 0.00005 -0.00017 0.00002 0.00015 0.00021 -0.00003 -0.00018 0.00000 0.00009 -0.00009 -0.00004 0.00018 -0.00015 0.00001 -0.00012 0.00011 0.00001 0.00001 -0.00002 0.00008 0.00016 0.00005 0.00010 0.00018 -0.00013 -0.00007 0.00000 0.00024 0.00014 0.00017 0.00040 0.00030 0.00033 -0.00014 -0.00008 0.00003 -0.00031 -0.00026 -0.00015 -0.00042 -0.00049 -0.00053 -0.00027 -0.00035 -0.00039 -0.00038 -0.00046 -0.00050 0.00025 0.00063 0.00039 0.00077 0.00022 0.00061 -0.00156 -0.00187 -0.00136 -0.00167 -0.00131 -0.00162 0.00014 0.00023 -0.00023 -0.00014 -0.00028 -0.00014 0.00010 0.00025 -0.00008 -0.00011 -0.00007 -0.00007 -0.00010 -0.00007 0.00013 0.00010 0.00013 -0.00021 -0.00030 -0.00015 -0.00025 -0.00006 -0.00015 0.00011 0.00002 0.00020 0.00011 -0.00022 -0.00007 0.00009 0.00024 0.00023 0.00020 -0.00007 -0.00011 0.00004 -0.00003 -0.00010 -0.00017 -0.00010 -0.00004 -0.00001 0.00005 -0.00002 -0.00003 -0.00017 -0.00018 -0.00002 0.00003 0.00001 0.00006 -0.00002 -0.00008 0.00005 0.00000 -0.00007 -0.00004 -0.00006 -0.00003 0.00009 0.00006 0.00004 0.00001 -0.00008 0.00009 -0.00005 0.00012 3.47156 2.63692 1.87853 2.38262 2.79656 2.80110 2.79606 2.96374 2.91025 2.88415 2.09694 2.08876 2.11662 2.70349 2.66727 2.92961 2.11744 2.09095 2.87377 2.08924 2.09491 2.67386 2.68611 2.68794 2.67080 2.06518 2.08755 2.11387 2.08722 2.65191 2.06841 2.66168 2.07055 2.65721 2.07198 2.66775 2.68247 2.07419 2.68535 2.07042 2.80240 2.11760 1.92037 2.00336 1.94797 1.94776 1.95553 1.94236 1.82412 1.97849 1.87766 1.87589 1.97452 1.86143 1.95613 1.88263 1.91102 1.87326 2.07572 2.12149 2.08597 1.98358 1.95370 1.86289 1.90407 1.88464 1.86988 2.00693 1.88135 1.86933 1.89740 1.93834 1.86465 2.12519 2.07704 2.08094 2.12420 2.09144 2.06755 2.12045 2.11958 2.04310 1.91168 1.98315 1.91378 1.88322 1.88466 1.88465 2.10022 2.09493 2.08803 2.10682 2.08921 2.08715 2.11434 2.07729 2.09155 2.06088 2.15965 2.06266 2.10361 2.05957 2.12000 2.10099 2.09648 2.08570 2.09439 2.12126 2.06753 2.08226 2.08881 2.11212 2.17900 2.10397 2.00021 3.13208 -0.00728 -1.23050 2.98579 0.94057 2.81443 0.74753 -1.29770 1.16300 -1.00389 -3.04461 -2.88182 1.23447 -0.80624 -3.04361 1.13227 -0.97840 0.97198 -1.13533 3.03719 1.47792 -2.75072 -0.71752 -2.56971 -0.51516 1.51804 -0.55011 1.50444 -2.74554 -1.10847 2.03098 2.95847 -0.18527 0.88692 -2.25682 -0.76907 2.37329 1.45407 -1.68676 -2.75654 0.38582 -0.00100 3.13612 -3.14049 -0.00337 -3.13235 0.02066 0.00708 -3.12309 -1.37572 2.78827 0.78730 0.81778 -1.30141 2.98080 2.84438 0.72519 -1.27579 1.09852 -2.03859 -3.07422 0.07185 -1.02755 2.11852 -0.00197 3.13770 3.13527 -0.00824 3.13524 -0.00902 -0.00710 3.13182 -3.13631 0.00340 0.00603 -3.13745 3.13844 -0.00526 -0.01410 3.12539 3.14096 0.00382 0.00128 -3.13585 0.00390 3.14158 -3.13503 0.00265 -0.00170 3.13820 -3.14139 -0.00149 0.00188 3.13912 -3.13748 -0.00023 0.00056 -3.14112 -3.13714 0.00436 -0.00166 3.14003 3.14157 0.00007 3.13351 -0.00809 -0.00818 3.13341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000014 0.005147 0.001096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.073288e-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 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 19 19 20 20 21 22 18 17 39 22 6 8 13 6 7 11 23 24 25 10 12 9 26 27 10 28 29 14 15 16 17 30 31 32 33 18 34 19 35 20 36 18 21 37 21 38 22 40 1.8371 1.3953 0.994 1.2608 1.4799 1.4822 1.4796 1.5683 1.54 1.5263 1.1097 1.1053 1.1201 1.4306 1.4115 1.5503 1.1205 1.1065 1.5208 1.1056 1.1086 1.415 1.4214 1.4224 1.4133 1.0929 1.1047 1.1186 1.1045 1.4033 1.0945 1.4086 1.0957 1.4062 1.0964 1.4117 1.4195 1.0976 1.421 1.0956 1.483 1.1206 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 6 6 8 6 6 6 7 7 11 4 4 4 5 5 24 5 5 10 4 4 4 9 9 26 8 8 8 10 10 28 7 7 9 5 5 15 7 7 17 4 4 4 31 31 32 10 10 18 11 11 19 11 11 20 2 2 12 1 1 14 15 15 21 16 16 21 19 19 20 3 3 21 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 39 8 13 13 7 11 23 11 23 23 5 24 25 24 25 25 10 12 12 9 26 27 26 27 27 10 28 29 28 29 29 9 14 14 15 16 16 17 30 30 31 32 33 32 33 33 18 34 34 19 35 35 20 36 36 12 18 18 14 17 17 21 37 37 21 38 38 20 22 22 21 40 40 110.0457 114.7798 111.6082 111.5952 112.0275 111.3108 104.52 113.3494 107.5875 107.4748 113.1278 106.6563 112.0766 107.8689 109.4911 107.3316 118.9302 121.5469 119.5227 113.6597 111.9392 106.7436 109.0855 107.9765 107.1338 114.9811 107.7931 107.1179 108.7156 111.0549 106.8326 121.7602 119.0042 119.2351 121.7075 119.8256 118.4668 121.4934 121.4359 117.0678 109.5333 113.626 109.6565 107.9022 107.9716 107.9848 120.3282 120.0296 119.6421 120.7092 119.7156 119.575 121.1389 119.0268 119.8341 118.0891 123.7377 118.1731 120.5157 118.0066 121.4772 120.378 120.1146 119.507 120.0017 121.5288 118.4694 119.3041 119.6868 121.009 124.8472 120.5481 114.6048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 39 39 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 7 7 7 11 11 11 23 23 23 6 6 11 11 23 23 6 6 7 7 23 23 5 5 12 12 5 5 10 10 4 4 4 26 26 26 27 27 27 8 8 28 28 29 29 7 7 9 9 5 5 16 16 5 5 15 15 7 7 30 30 10 10 34 34 11 11 35 35 11 11 36 36 2 2 12 12 15 15 37 37 16 16 38 38 19 19 20 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 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 17 17 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 12 18 5 24 25 5 24 25 9 26 27 9 26 27 31 32 33 31 32 33 4 24 25 4 24 25 4 24 25 10 12 10 12 10 12 15 16 15 16 15 16 9 14 9 14 17 30 17 30 10 28 29 10 28 29 10 28 29 7 14 7 14 7 14 18 34 18 34 19 35 19 35 20 36 20 36 2 18 2 18 1 17 1 17 21 37 21 37 21 38 21 38 1 14 1 14 20 22 20 22 19 22 19 22 3 40 3 179.4505 -0.4259 -70.5048 171.0673 53.8804 161.262 42.8341 -74.3528 66.6211 -57.5269 -174.4531 -165.1391 70.7129 -46.2134 -174.3781 64.8786 -56.0597 55.7083 -65.035 174.0267 84.7024 -157.5762 -41.0801 -147.2179 -29.4965 86.9996 -31.4967 86.2247 -157.2792 -63.5246 116.3304 169.4857 -10.6593 50.8038 -129.3411 -43.9754 136.0864 83.3898 -96.5484 -157.8633 22.1984 -0.0658 179.673 -179.9239 -0.185 -179.4543 1.1917 0.3999 -178.9541 -78.8185 159.7624 45.1132 46.8594 -74.5597 170.7911 162.9635 41.5444 -73.1048 62.9528 -116.7855 -176.1311 4.1307 -58.8707 121.391 -0.1191 179.7758 179.6265 -0.4786 179.6487 -0.5127 -0.4123 179.4264 -179.7105 0.1833 0.3493 -179.7569 179.8171 -0.2995 -0.802 179.0815 179.9693 0.2212 0.074 -179.674 0.2244 180.001 -179.6145 0.1621 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.6510999999998 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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 H 1S|2S|24 H 1S|2S|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 0.74381 1.22405 0.97444 1.00971 1.08579 0.92931 1.79258 1.79357 1.80282 0.22772 0.22754 0.22745 0.79848 0.81226 0.92315 0.73057 0.73759 0.96158 1.13224 0.85948 0.94767 0.88396 1.17701 1.02643 1.28109 0.36460 0.23585 0.49386 1.13251 0.85918 0.97699 0.85186 1.23628 0.96351 1.17883 0.36780 0.32628 0.30175 1.15941 0.83082 0.83539 0.74760 0.92768 0.91513 1.17088 0.05605 0.04154 0.35714 1.17424 0.81386 0.71717 0.68329 0.86336 0.87546 0.91992 0.02411 0.04807 0.15456 1.17432 0.81407 0.73044 0.66740 0.88732 0.86509 0.88918 0.15986 0.10532 0.16955 1.17438 0.81376 0.75281 0.41542 0.90085 0.89893 0.79128 -0.12109 -0.13476 0.16734 1.17430 0.81414 0.73454 0.61505 0.81824 0.91101 0.92003 0.09472 0.14052 0.16761 1.17420 0.81408 0.72234 0.68150 0.93351 0.87282 0.89800 0.24005 0.09671 0.16279 1.17433 0.81385 0.75079 0.40241 0.90850 0.89956 0.80202 -0.23235 -0.03804 0.15217 1.17438 0.81376 0.75796 0.40556 0.89656 0.77258 0.92531 -0.10726 0.15980 -0.25303 1.17427 0.81393 0.74589 0.56902 0.93623 0.90382 0.81680 0.20882 0.09932 0.24511 1.17425 0.81426 0.73554 0.68306 0.95518 0.84392 0.90123 0.24208 0.12482 0.17859 1.17433 0.81394 0.74911 0.53052 0.94077 0.89540 0.80072 0.21007 0.12479 0.23204 1.17431 0.81395 0.74969 0.54619 0.91815 0.79650 0.93459 0.04920 0.22861 0.16845 1.17433 0.81395 0.75194 0.54465 0.91827 0.78745 0.93669 0.09737 0.20377 0.19484 1.17433 0.81389 0.77380 0.22875 0.93826 0.81662 0.82722 -0.20102 0.00829 0.15304 1.17424 0.81390 0.73392 0.70407 0.85784 0.87644 0.90832 0.00310 0.14121 0.26294 1.17436 0.81393 0.75186 0.56429 0.91998 0.76837 0.93755 0.14959 0.20991 0.13497 1.17436 0.81393 0.75423 0.56667 0.91852 0.76409 0.94108 0.12050 0.20328 0.12416 1.17430 0.81392 0.75980 0.38395 0.91035 0.81289 0.92547 -0.08801 0.16429 -0.25770 1.17456 0.81388 0.79537 0.47257 0.90490 0.70056 0.91851 0.13033 0.16004 0.15812 0.51273 0.26418 0.51927 0.25001 0.51906 0.27933 0.51889 0.27393 0.52062 0.26382 0.51876 0.25928 0.51295 0.25529 0.51352 0.20931 0.51656 0.25096 0.51847 0.28725 0.51695 0.25063 0.51691 0.22372 0.52132 0.22098 0.51944 0.22622 0.51907 0.23873 0.51401 0.20858 0.48826 0.16103 0.52027 0.30429 4.1685 3.0504 1.8835 5.4981 -154.5515 -134.3769 -131.0484 -5.4541 -11.2392 2.0944 -14.5592 5.6153 8.9439 -5.4541 -11.2392 2.0944 103.8238 36.3587 -12.4684 8.2177 75.4892 56.4912 -50.8694 15.2192 15.7036 2.0916 -8741.7572 -3551.3291 -573.9342 -51.4332 -447.2850 153.0283 -0.3148 1.6697 -6.5626 -1894.6676 -1308.9607 -752.2732 -94.0454 26.6935 79.7750 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 0 297.6510999999998 AuxInfo=1/0/N:13,19,20,15,16,9,8,14,12,6,22,21,11,10,7,5,18,17,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1/rA:40ClOO1NCCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s8;s7s9;s5;s7;s4;s10;s11;s11;s2s12;s1s14s17;s15;s16;s19s20;s3s21;s5;s6;s6;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;s16;s19;s20;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.084043 0.000000 10.837257 8.104855 0.000000 7.290984 6.897899 8.746516 0.000000 6.194421 4.983541 6.666992 2.544197 0.000000 6.928279 5.959090 7.526857 1.479893 1.568314 0.000000 4.654450 3.716117 7.435734 3.311953 1.540031 2.577400 0.000000 6.365607 6.577639 9.766147 1.482244 3.158902 2.495178 3.236618 0.000000 5.347495 5.770001 9.526402 2.538652 2.976525 3.119493 2.578658 1.550288 0.000000 4.143527 4.249313 8.802744 3.284356 2.559239 3.164192 1.430567 2.589868 1.520755 0.000000 6.951038 5.073209 5.167743 3.800129 1.526260 2.555174 2.562096 4.636843 4.482424 3.876799 0.000000 4.108277 2.408580 7.069339 4.620930 2.576526 3.651007 1.411468 4.545416 3.862827 2.455353 2.900283 0.000000 8.539383 8.157478 9.488427 1.479561 3.834527 2.447826 4.699991 2.449583 3.834318 4.675708 4.851011 5.928341 0.000000 2.821787 3.752181 9.677016 4.586613 3.856544 4.469800 2.451861 3.644198 2.533120 1.414967 5.007326 2.812193 5.895041 0.000000 7.397713 5.181597 4.882468 4.469601 2.574910 3.022967 3.373923 5.363858 5.457440 4.738656 1.421373 3.345551 5.259067 5.741389 0.000000 7.593912 5.637966 4.344303 4.774598 2.551867 3.757057 3.465317 5.613017 5.229326 4.684242 1.422362 3.688155 5.844652 5.758890 2.443503 0.000000 2.793483 1.395263 8.139258 5.630603 3.882430 4.836904 2.464550 5.228675 4.375454 2.855021 4.308801 1.413335 6.937124 2.455848 4.669155 4.994538 0.000000 1.837108 2.475403 9.378917 5.589759 4.357407 5.145198 2.817512 4.834625 3.828681 2.444753 5.168777 2.423734 6.897337 1.403335 5.703640 5.877298 1.411713 0.000000 8.378459 5.829410 3.686504 5.789195 3.867561 4.371283 4.632416 6.752864 6.805273 6.039785 2.459515 4.366915 6.481370 6.971517 1.408563 2.818956 5.593899 6.776693 0.000000 8.551679 6.239694 2.941182 6.028948 3.853448 4.910250 4.699899 6.952822 6.622728 5.996674 2.463527 4.635820 6.966921 6.985209 2.827393 1.406168 5.868839 6.923233 2.451259 0.000000 8.920436 6.333825 2.434249 6.469107 4.378353 5.168099 5.189597 7.454362 7.316514 6.587055 2.852266 4.931345 7.252759 7.529308 2.453805 2.448441 6.142306 7.333205 1.419470 1.421011 0.000000 10.112652 7.349413 1.260809 7.905374 5.861298 6.601817 6.629743 8.926448 8.795832 8.035918 4.335158 6.246077 8.606701 8.920382 3.805637 3.812523 7.356506 8.618693 2.509818 2.527798 1.482975 0.000000 6.613875 5.680620 6.919826 2.531248 1.109657 2.136255 2.153083 3.142146 2.763917 2.757510 2.139614 3.318281 3.866129 4.109144 3.427477 2.610251 4.517804 4.807182 4.578208 4.002406 4.817510 6.273689 0.000000 7.940668 6.699537 7.037562 2.085559 2.178341 1.105329 3.478067 3.405095 4.128630 4.224392 2.566476 4.402746 2.521932 5.542839 2.801175 3.661635 5.688193 6.144240 3.969112 4.620364 4.753851 6.107135 2.624699 0.000000 6.557936 5.574865 7.900051 2.165774 2.210507 1.120053 2.688671 2.757298 3.478833 3.256701 3.035304 3.496474 2.860229 4.344024 3.088196 4.402099 4.536780 4.867402 4.449793 5.448030 5.476205 6.865716 3.048062 1.792733 0.000000 6.005434 6.309006 10.137132 2.166469 3.588894 2.782485 3.399202 1.120486 2.189716 2.751958 4.992144 4.503101 2.829908 3.529779 5.477949 6.136390 5.026237 4.594474 6.882872 7.418914 7.750768 9.204188 3.873455 3.727916 2.572651 0.000000 7.104539 7.596650 10.663231 2.089587 4.140915 3.409507 4.284685 1.106498 2.164846 3.493359 5.602362 5.611352 2.549431 4.407736 6.368065 6.486668 6.230357 5.698050 7.737539 7.835384 8.396099 9.860769 3.937048 4.163161 3.732985 1.791741 0.000000 5.200640 6.206503 10.557920 3.434885 4.063006 4.167290 3.467930 2.161762 1.105581 2.148017 5.555005 4.602635 4.549780 2.574718 6.519258 6.254756 4.829340 3.976428 7.867824 7.648629 8.373296 9.847855 3.816985 5.181028 4.419072 2.592045 2.351311 0.000000 6.043134 6.260462 9.163011 2.653939 2.926506 3.294792 2.896274 2.154993 1.108561 2.180121 4.333443 4.224407 3.969942 3.276905 5.501162 4.819134 4.894453 4.487827 6.767419 6.223681 7.085697 8.545767 2.309626 4.136832 3.955300 3.080476 2.549882 1.777928 0.000000 4.937537 2.580536 6.115191 5.110483 2.813057 3.914956 2.189881 5.301478 4.763661 3.457857 2.528802 1.092857 6.329095 3.904439 2.683072 3.230115 2.144190 3.399888 3.470573 3.911372 4.020570 5.259558 3.636874 4.429633 3.767777 5.279212 6.388157 5.593104 5.009648 0.000000 9.007789 8.925466 10.378805 2.121891 4.628853 3.399838 5.404102 2.664573 4.025023 5.141226 5.745926 6.712825 1.104691 6.299171 6.283388 6.626868 7.642030 7.437387 7.506759 7.797688 8.197039 9.556767 4.458523 3.540643 3.859888 3.173113 2.280775 4.536722 4.078319 7.208195 0.000000 8.527595 8.173255 9.931256 2.183323 4.325946 2.803752 5.006287 2.806261 4.305739 4.976974 5.296025 6.101564 1.118590 6.057413 5.456856 6.450336 7.016545 6.973387 6.682074 7.518170 7.627579 8.953436 4.596326 2.918482 2.769594 2.732412 2.966431 4.944957 4.683933 6.496103 1.797576 0.000000 9.303949 8.612354 8.944305 2.123323 4.007668 2.667981 5.146939 3.402463 4.633529 5.369413 4.723734 6.312977 1.104521 6.672285 5.044529 5.610193 7.458480 7.588603 6.115910 6.592688 6.822301 8.093179 4.010942 2.262694 3.221737 3.839421 3.558436 5.449312 4.592759 6.545861 1.786969 1.798381 0.000000 2.945961 4.636717 10.722112 5.033595 4.736628 5.192772 3.448319 3.847857 2.731950 2.179517 5.992368 3.906646 6.250306 1.094546 6.766667 6.717225 3.440543 2.164890 8.027471 7.984679 8.580588 9.984429 4.851856 6.289522 5.083502 3.715362 4.376861 2.304960 3.512742 4.998688 6.486276 6.399247 7.128963 0.000000 7.202156 5.140006 5.830119 4.242750 2.788347 2.771204 3.398705 5.055167 5.355971 4.642385 2.182831 3.390146 4.893785 5.581002 1.095673 3.439649 4.602268 5.554897 2.169792 3.923038 3.443152 4.678328 3.799544 2.638270 2.462193 4.966392 6.071478 6.376891 5.598749 2.887891 5.968187 4.877378 4.780113 6.569154 0.000000 7.551996 5.932498 5.025354 4.783535 2.737967 4.054009 3.548881 5.501581 4.921086 4.532081 2.176853 3.967496 5.946212 5.604047 3.435547 1.096429 5.170610 5.862087 3.915379 2.171057 3.441963 4.696247 2.362875 4.094232 4.844542 6.173511 6.276552 5.873817 4.324317 3.752326 6.582088 6.683297 5.781515 6.468685 4.344503 0.000000 8.909393 6.254849 3.975378 6.483307 4.750320 5.038466 5.427071 7.445547 7.617774 6.816202 3.453324 5.049865 7.030135 7.676571 2.177203 3.916560 6.169329 7.393261 1.097612 3.444934 2.180458 2.715046 5.548709 4.582866 4.929525 7.450295 8.435254 8.666619 7.675853 4.119288 8.096929 7.085072 6.638590 8.734130 2.500056 5.012984 0.000000 9.207981 6.928250 2.632510 6.868963 4.739239 5.859767 5.539661 7.776113 7.340364 6.760977 3.463705 5.467075 7.817440 7.711446 3.922800 2.188367 6.616000 7.641605 3.435609 1.095617 2.168859 2.724724 4.705293 5.564951 6.472302 8.322593 8.605588 8.325683 6.825766 4.774296 8.579012 8.446909 7.409000 8.678014 5.018396 2.524618 4.337774 0.000000 2.485400 0.994041 9.030759 7.564123 5.805569 6.734892 4.432525 7.081296 6.205809 4.709755 6.015164 3.243803 8.824862 3.926639 6.155689 6.567767 1.971214 2.531473 6.818776 7.193674 7.316505 8.305080 6.450537 7.540799 6.312375 6.751886 8.046262 6.485252 6.759199 3.553797 9.536431 8.804551 9.358687 4.636540 6.063867 6.788583 7.217219 7.843715 0.000000 10.482095 7.622371 2.069185 8.345030 6.404790 6.975735 7.131082 9.376156 9.362219 8.557218 4.900937 6.666045 8.941911 9.403526 4.067596 4.647706 7.728845 9.035108 2.661202 3.491994 2.199708 1.120581 6.952466 6.440093 7.089647 9.542266 10.333762 10.420302 9.215719 5.635685 9.945023 9.164034 8.415344 10.482277 4.742171 5.618118 2.389301 3.825215 8.567120 0.000000 0.3081952 0.1574742 0.1118775 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= 251 251 251 251 253 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 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= 14878 NPrTT= 75206 LenC2= 12825 LenP2D= 40617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.34D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 250 250 251 251 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1360.28734330396 -1360.32255602177 -0.035212717808 -1360.55771423036 -0.235158208588 -1360.56005300093 -0.002338770570 -1360.65818608300 -0.098133082069 -1360.66231766643 -0.004131583427 -1360.66284395717 -0.000526290746 -1360.66295911734 -0.000115160167 -1360.66297365290 -0.000014535557 -1360.66302680733 -0.000053154434 -1360.66303160367 -0.000004796336 -1360.66302853509 0.000003068572 -1360.66303240651 -0.000003871419 -1360.66303254635 -0.000000139835 -1360.66303254804 -0.000000001693 -1360.66303254817 -0.000000000132 -1360.66303254816 0.000000000016 -1360.66303254814 0.000000000012 -1360.66303255 18 1.356257764359e+03 -6.886817823783e+03 2.321735279171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64002052e+00 1.20011811e+00 7.41039248e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032562545 -0.037174980 0.004585995 -0.021294901 -0.013480731 0.009426067 -0.026451641 -0.016097774 -0.028886149 -0.001899543 0.002522320 -0.003403464 -0.002642119 -0.001648088 -0.001290964 -0.004580575 0.005777660 -0.011167164 -0.007453996 -0.007540394 0.003417878 0.000060960 0.008341849 -0.016159941 0.004229588 -0.008959434 0.002131904 0.009717985 0.001995207 -0.006782633 0.039056453 0.010092641 0.003949349 -0.008543909 0.009432409 -0.000403821 -0.003927950 0.006219669 -0.006764313 -0.000320287 0.008455942 -0.002000863 -0.009955712 -0.002459637 0.016051633 -0.009934958 -0.006344611 -0.010835309 -0.007673165 0.005344494 0.000233005 -0.009295936 0.034883864 -0.009110172 0.002801946 0.004038232 0.012169409 0.007816889 -0.002059883 -0.019438771 -0.006298276 -0.000671975 0.004554907 0.005424571 0.005675602 0.016047908 0.004811161 0.006362539 -0.003964177 -0.004486358 0.002042690 0.000514292 0.003047120 -0.007428131 0.011240302 0.005240165 -0.007314503 0.010369515 0.001053265 0.007370457 0.000589591 0.005317476 -0.001892357 -0.000169981 -0.005640087 0.007701192 -0.002391786 -0.004525075 -0.001722418 0.000754985 0.005322536 0.001940432 -0.002681751 0.003901236 0.000177639 0.014236950 -0.006493130 0.000365591 0.000616479 0.003893196 0.000837805 -0.001459536 0.005530272 0.003034053 0.002547246 0.004684446 0.000515088 -0.004633892 -0.005300782 -0.000620046 0.005268504 -0.007399846 -0.002715953 -0.001102050 0.011625352 -0.016939653 0.002852531 -0.001978915 0.001943195 0.011088286 0.039056453 0.010305163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1360.68275437904 -1360.68282449653 -0.000070117490 -1360.68282642165 -0.000001925118 -1360.68287092993 -0.000044508276 -1360.68287409090 -0.000003160972 -1360.68287109854 0.000002992354 -1360.68287542824 -0.000004329696 -1360.68287558091 -0.000000152668 -1360.68287558214 -0.000000001234 -1360.68287558224 -0.000000000098 -1360.68287558228 -0.000000000042 -1360.68287558228 0.000000000002 -1360.68287558 12 1.354897748679e+03 -6.835531233622e+03 2.296921059093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.722260 -18.801592 -18.761901 -14.000541 -9.985018 -9.984400 -9.972029 -9.937278 -9.932968 -9.930203 -9.929815 -9.929433 -9.927190 -9.926969 -9.924950 -9.924107 -9.923129 -9.922867 -9.921609 -9.919937 -9.913617 -9.910045 -9.201062 -7.026472 -7.013529 -7.012737 -0.983558 -0.951157 -0.851254 -0.816364 -0.801669 -0.779740 -0.740298 -0.720083 -0.695557 -0.690550 -0.679049 -0.653622 -0.616369 -0.603922 -0.581721 -0.571062 -0.556905 -0.542840 -0.524617 -0.517132 -0.491351 -0.466100 -0.457995 -0.446844 -0.437399 -0.426849 -0.420224 -0.413153 -0.410327 -0.401519 -0.393661 -0.390959 -0.386632 -0.381117 -0.372732 -0.368417 -0.363613 -0.359409 -0.347895 -0.342962 -0.335585 -0.331786 -0.323067 -0.317689 -0.313442 -0.312061 -0.309914 -0.307295 -0.300675 -0.289607 -0.281241 -0.246795 -0.238646 -0.229564 -0.206487 -0.203111 -0.174260 -0.104151 -0.057459 -0.051025 -0.038530 -0.034925 -0.014210 0.045937 0.060556 0.073922 0.077717 0.083818 0.088889 0.092487 0.105077 0.107802 0.109683 0.114567 0.118305 0.127195 0.128547 0.134926 0.138371 0.144477 0.148466 0.149258 0.162365 0.166726 0.174513 0.178589 0.181041 0.185446 0.191235 0.195825 0.201859 0.209868 0.217936 0.219344 0.228180 0.235703 0.241714 0.253360 0.255785 0.263996 0.267657 0.271290 0.282094 0.291485 0.296553 0.302710 0.312035 0.312311 0.318595 0.323591 0.331285 0.336818 0.339274 0.343726 0.348822 0.351909 0.358193 0.363475 0.370195 0.377099 0.379531 0.382242 0.384688 0.388914 0.398756 0.399182 0.410119 0.413198 0.420235 0.431696 0.432522 0.438007 0.442150 0.450007 0.454023 0.467632 0.478450 0.483420 0.499540 0.504461 0.512634 0.522600 0.529078 0.537602 0.551443 0.564128 0.576571 0.583979 0.597755 0.607878 0.612333 0.625990 0.639567 0.642135 0.659020 0.669930 0.675534 0.684373 0.700224 0.719908 0.723425 0.729838 0.738977 0.740350 0.747668 0.769236 0.774877 0.813189 0.837995 0.841541 0.849267 0.877243 0.880325 0.895921 0.905586 0.920526 0.931752 0.938239 0.957008 0.977797 0.983620 0.990099 1.000524 1.002204 1.022838 1.045651 1.056723 1.063196 1.073341 1.078247 1.100031 1.115541 1.126784 1.137366 1.149781 1.157213 1.166425 1.185784 1.206274 1.223103 1.251870 1.268123 1.319420 1.359186 1.365920 1.417342 1.431295 1.481933 1.510790 1.524439 1.668630 1.730490 5.859864 5.897887 5.904477 8.812236 22.269173 22.365540 22.493454 22.509488 22.550870 22.559176 22.569927 22.582031 22.595875 22.612120 22.639078 22.672120 22.696312 22.705462 22.717329 22.732166 22.771786 22.802172 31.534442 41.513971 41.527065 217.715953 137.016922 29.116680 29.117507 22.049280 15.955670 15.955652 15.954999 15.954615 15.957707 15.958336 15.954479 15.954387 15.953740 15.955714 15.953525 15.954567 15.954193 15.953962 15.954258 15.957409 15.952643 15.955919 21.398431 20.479968 20.496708 20.498348 2.566260 2.667728 1.702726 2.031334 1.568378 2.079439 1.608480 1.622449 1.620548 1.742885 1.659302 1.697648 1.589397 1.562482 1.636338 1.409896 1.572077 1.716202 1.436296 1.396018 1.510946 1.277287 1.307727 1.237694 1.289225 1.353241 1.542087 1.385932 1.375392 1.287001 1.308592 1.182362 1.241617 1.320676 1.360721 1.624154 1.488875 1.487760 1.587087 1.323396 1.541278 1.333999 1.567864 1.570366 1.490210 1.798609 1.603896 1.674552 1.596493 2.223846 1.624680 1.157931 1.422473 1.432728 2.256228 1.742907 1.667539 1.780378 1.392261 1.491341 1.739118 2.639163 1.744978 1.725843 1.209707 1.156815 1.227359 1.767821 1.671979 1.430079 1.349215 1.329885 1.283227 1.305269 1.231966 1.209158 1.262722 1.380679 1.322547 1.247367 1.351060 1.436762 1.796916 1.446219 1.164135 1.322592 1.238523 1.469935 1.273827 1.316511 1.409908 1.364515 1.285685 1.379095 1.429701 1.409840 1.822478 1.491099 1.400142 1.556208 1.500782 1.484130 1.514939 1.533990 1.337731 1.562039 1.571578 1.483986 2.181659 2.039750 1.783059 1.887550 1.631239 1.689945 2.103138 1.838238 1.773063 2.065994 2.145953 2.051124 2.064411 1.775085 1.852742 1.864849 1.832095 1.772948 2.153961 2.146892 1.858485 2.221448 2.177925 1.843850 1.822258 1.878953 1.971554 2.363236 2.386418 1.831748 2.060189 1.942825 2.469900 2.365336 1.865069 2.100059 2.149302 2.293931 2.006867 2.369525 2.502857 2.572945 3.095155 2.562622 2.372606 2.652876 2.376281 2.955865 2.507535 1.979951 2.361039 2.599737 2.536458 2.484556 2.302402 2.537276 2.227946 2.721817 2.615332 2.341251 2.685403 2.833132 2.935336 2.685274 2.933931 2.554839 2.856085 2.874839 2.908077 3.005728 2.835609 2.935995 2.842583 2.776965 2.944952 2.983119 2.738005 3.037737 2.789690 2.795926 2.882378 2.785099 2.786877 2.846769 2.922816 2.882430 3.319425 2.788132 2.879387 2.703836 2.681167 2.723041 2.682079 2.912919 2.848194 2.775802 2.951122 2.911121 2.995892 3.111474 3.209610 3.880811 5.035428 5.040833 16.517068 16.577077 16.515139 34.870152 57.409129 57.408162 57.406385 57.405762 57.400498 57.405307 57.408781 57.405616 57.402520 57.400413 57.393306 57.391917 57.397857 57.397961 57.399078 57.393801 57.382524 57.390313 80.071032 105.845660 105.844755 561.948457 1.354897748679D+03 PT5320.500S 2017-07-16T14:33:18.000+02:00 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.002412 -0.402192 -0.194995 -0.041638 -0.274024 -0.462543 0.341088 -0.390171 -0.595994 0.366767 0.454360 -0.513219 -0.652915 -0.471715 -0.379634 -0.423270 0.466830 -0.475969 -0.424811 -0.380831 0.400736 -0.228836 0.223094 0.230714 0.201603 0.207181 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1.26812 1.31942 1.35919 1.36592 1.41734 1.43130 1.48193 1.51079 1.52444 1.66863 1.73049 5.85986 5.89789 5.90448 8.81224 22.26917 22.36554 22.49345 22.50949 22.55087 22.55918 22.56993 22.58203 22.59587 22.61212 22.63908 22.67212 22.69631 22.70546 22.71733 22.73217 22.77179 22.80217 31.53444 41.51397 41.52707 217.71595 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|24 H 1S|2S|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 0.74383 1.22402 0.97473 1.01018 1.08623 0.93371 1.79304 1.79165 1.80270 0.22820 0.22820 0.22782 0.79777 0.78131 0.91733 0.78792 0.75675 0.97968 1.13230 0.85944 0.94918 0.89717 1.17035 1.00793 1.27823 0.37648 0.24229 0.49826 1.13257 0.85913 0.97989 0.86276 1.20201 0.96335 1.18953 0.35352 0.34888 0.31599 1.15940 0.83089 0.83181 0.74060 0.92652 0.90277 1.18193 0.06665 0.03874 0.38139 1.17426 0.81387 0.71642 0.69881 0.85951 0.87255 0.91515 0.02338 0.04250 0.17631 1.17436 0.81411 0.72977 0.66886 0.88400 0.85750 0.87880 0.15694 0.10342 0.16708 1.17441 0.81378 0.75266 0.43362 0.89526 0.89549 0.78535 -0.11281 -0.12887 0.17860 1.17436 0.81418 0.73288 0.62932 0.80534 0.90352 0.91304 0.09111 0.12940 0.17508 1.17424 0.81410 0.72138 0.69270 0.92872 0.86244 0.89217 0.23429 0.09336 0.16685 1.17436 0.81388 0.75052 0.41960 0.90079 0.89177 0.79927 -0.23898 -0.04235 0.15899 1.17444 0.81381 0.75593 0.45027 0.89203 0.75333 0.91888 -0.10726 0.18672 -0.27196 1.17430 0.81394 0.74675 0.57651 0.93681 0.89674 0.80943 0.19646 0.07984 0.24233 1.17429 0.81431 0.73428 0.69244 0.94945 0.81752 0.90870 0.23708 0.11175 0.19527 1.17436 0.81398 0.75012 0.54540 0.94190 0.88731 0.79676 0.20016 0.13244 0.23664 1.17436 0.81398 0.74931 0.55681 0.91102 0.78082 0.93051 0.05651 0.22524 0.15461 1.17439 0.81398 0.75238 0.56195 0.90802 0.77288 0.93272 0.09668 0.22370 0.18186 1.17440 0.81393 0.77013 0.29243 0.92286 0.80609 0.81693 -0.17661 0.02438 0.16704 1.17442 0.81392 0.73231 0.73467 0.82402 0.83833 0.89332 -0.02678 0.10266 0.25064 1.17440 0.81398 0.75160 0.57982 0.90977 0.75516 0.93789 0.12895 0.22818 0.12351 1.17441 0.81397 0.75426 0.57974 0.91458 0.74602 0.94094 0.12419 0.20289 0.11392 1.17437 0.81398 0.75710 0.42681 0.89580 0.79439 0.91930 -0.08953 0.19498 -0.26679 1.17463 0.81392 0.79398 0.49038 0.88386 0.68089 0.92195 0.12131 0.17347 0.15219 0.50872 0.26454 0.51556 0.25892 0.51067 0.29234 0.51030 0.29289 0.51666 0.27335 0.51481 0.26663 0.50846 0.26807 0.50985 0.21173 0.51321 0.26001 0.50962 0.29705 0.51337 0.25733 0.51259 0.22822 0.51596 0.23791 0.51523 0.24191 0.51384 0.25119 0.50982 0.21914 0.47528 0.16496 0.51234 0.32162 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.065059 -0.411633 -0.207625 -0.060687 -0.292768 -0.434850 0.312509 -0.368225 -0.580246 0.372134 0.433799 -0.473109 -0.635081 -0.479056 -0.353170 -0.418556 0.388410 -0.337508 -0.403267 -0.364919 0.379590 -0.206575 0.226743 0.225515 0.196984 0.196814 0.209993 0.218561 0.223470 0.278419 0.226780 0.193329 0.229297 0.259191 0.246133 0.242854 0.234969 0.271047 0.359762 0.166032 0.00000 1.66560607e+00 1.29432610e+00 7.10069023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2335 3.2898 1.8048 5.6572 -159.8495 -133.4548 -131.5518 -1.6401 -11.7367 -0.0822 -18.2308 8.1639 10.0669 -1.6401 -11.7367 -0.0822 126.8063 46.4761 -18.1996 2.0862 78.0887 53.0734 -52.2808 16.8806 12.5452 4.4079 -9156.5482 -3663.3742 -585.8253 51.6702 -506.3842 191.5796 36.2149 -29.6085 47.4617 -1959.5082 -1334.8496 -783.0394 -82.0854 15.4229 87.4730 0 -1360.6828756 4.478E-9 3.006E-5 -13.5541606,6.0696673,7.4844933,-1.2193954,-8.7259334,-0.061093 C01 [X(C18H18Cl1N1O2)] 1.6656061 1.2943261 0.710069 @ -0.000013672 -0.000012252 -0.000002459 -0.000101380 -0.000084857 0.000040508 -0.000015431 0.000007916 -0.000010495 -0.000024586 -0.000025486 -0.000014872 -0.000005541 -0.000011137 -0.000011829 -0.000027435 -0.000007751 -0.000000008 -0.000038235 -0.000024207 0.000014438 0.000063157 -0.000009117 -0.000009232 -0.000002623 -0.000037848 -0.000004956 0.000035763 0.000005712 -0.000018450 0.000080654 0.000034775 0.000020698 -0.000015320 0.000003884 0.000001991 -0.000004641 0.000057921 -0.000003786 -0.000047429 0.000023993 0.000000464 -0.000084853 -0.000035028 0.000021631 -0.000089076 -0.000021084 0.000003178 0.000078169 0.000116412 -0.000055723 0.000037693 -0.000016110 -0.000011266 0.000050158 0.000023438 0.000016872 0.000068764 0.000028884 -0.000038159 -0.000037724 -0.000005270 -0.000020519 0.000030933 -0.000004569 0.000034779 0.000009862 0.000001720 0.000007886 0.000007106 0.000003256 0.000000162 -0.000000497 0.000005526 0.000002273 -0.000004072 0.000002974 0.000004433 -0.000015080 -0.000000122 0.000004135 -0.000003265 -0.000003727 0.000004372 -0.000004765 0.000018862 0.000003938 0.000009686 -0.000015244 -0.000003439 0.000010446 -0.000015749 0.000009494 0.000005012 -0.000002783 0.000009492 0.000006539 -0.000017215 0.000009411 0.000003683 -0.000011056 -0.000003265 0.000021452 0.000014085 -0.000006110 0.000013961 0.000009997 0.000000321 -0.000008336 -0.000003464 -0.000002278 -0.000020424 0.000000163 0.000016113 0.000032735 -0.000005129 -0.000009987 -0.000001387 0.000009684 0.000000246 297.6510999999998 AuxInfo=1/0/N:13,19,20,15,16,9,8,14,12,6,22,21,11,10,7,5,18,17,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1/rA:40ClOO1NCCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s8;s7s9;s5;s7;s4;s10;s11;s11;s2s12;s1s14s17;s15;s16;s19s20;s3s21;s5;s6;s6;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;s16;s19;s20;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000131364 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6510999999998 0 1 AuxInfo=1/0/N:13,19,20,15,16,9,8,14,12,6,22,21,11,10,7,5,18,17,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1/rA:40ClOO1NCCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s8;s7s9;s5;s7;s4;s10;s11;s11;s2s12;s1s14s17;s15;s16;s19s20;s3s21;s5;s6;s6;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;s16;s19;s20;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29412.inp" -scrdir="/scratch/" chk=000131364-Freq.chk nprocshared=4 mem=3GB #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 000131364 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000257 0.000072 0.059066 0.014877 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.273303e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1823.0296198155 264 612 264 83 83 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 0 297.6510999999998 AuxInfo=1/0/N:13,19,20,15,16,9,8,14,12,6,22,21,11,10,7,5,18,17,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1/rA:40ClOO1NCCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s8;s7s9;s5;s7;s4;s10;s11;s11;s2s12;s1s14s17;s15;s16;s19s20;s3s21;s5;s6;s6;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;s16;s19;s20;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.084043 0.000000 10.837257 8.104854 0.000000 7.290984 6.897900 8.746515 0.000000 6.194421 4.983541 6.666991 2.544197 0.000000 6.928278 5.959090 7.526857 1.479892 1.568313 0.000000 4.654450 3.716117 7.435733 3.311953 1.540030 2.577399 0.000000 6.365606 6.577640 9.766147 1.482245 3.158902 2.495178 3.236618 0.000000 5.347494 5.770001 9.526402 2.538653 2.976525 3.119492 2.578658 1.550288 0.000000 4.143526 4.249313 8.802744 3.284356 2.559240 3.164191 1.430567 2.589868 1.520755 0.000000 6.951038 5.073209 5.167743 3.800129 1.526260 2.555174 2.562096 4.636843 4.482424 3.876799 0.000000 4.108276 2.408580 7.069339 4.620931 2.576527 3.651007 1.411469 4.545416 3.862827 2.455353 2.900284 0.000000 8.539382 8.157478 9.488427 1.479561 3.834527 2.447826 4.699991 2.449583 3.834318 4.675708 4.851011 5.928342 0.000000 2.821786 3.752181 9.677016 4.586613 3.856544 4.469800 2.451861 3.644197 2.533120 1.414966 5.007326 2.812192 5.895041 0.000000 7.397713 5.181597 4.882468 4.469601 2.574910 3.022968 3.373923 5.363858 5.457440 4.738656 1.421373 3.345552 5.259067 5.741389 0.000000 7.593912 5.637966 4.344303 4.774597 2.551866 3.757057 3.465317 5.613017 5.229325 4.684242 1.422362 3.688155 5.844652 5.758890 2.443503 0.000000 2.793483 1.395263 8.139257 5.630603 3.882430 4.836904 2.464550 5.228675 4.375454 2.855021 4.308801 1.413334 6.937123 2.455848 4.669155 4.994538 0.000000 1.837108 2.475403 9.378916 5.589758 4.357407 5.145197 2.817512 4.834624 3.828681 2.444753 5.168777 2.423733 6.897337 1.403334 5.703640 5.877298 1.411713 0.000000 8.378459 5.829410 3.686504 5.789194 3.867560 4.371283 4.632415 6.752864 6.805273 6.039785 2.459515 4.366916 6.481370 6.971517 1.408562 2.818957 5.593898 6.776693 0.000000 8.551678 6.239694 2.941182 6.028948 3.853448 4.910250 4.699898 6.952822 6.622728 5.996674 2.463526 4.635821 6.966921 6.985208 2.827392 1.406168 5.868839 6.923232 2.451259 0.000000 8.920435 6.333825 2.434249 6.469106 4.378353 5.168099 5.189596 7.454362 7.316514 6.587055 2.852266 4.931345 7.252758 7.529307 2.453804 2.448441 6.142305 7.333204 1.419470 1.421011 0.000000 10.112652 7.349413 1.260809 7.905374 5.861299 6.601817 6.629743 8.926448 8.795832 8.035919 4.335158 6.246077 8.606701 8.920382 3.805637 3.812524 7.356505 8.618693 2.509819 2.527799 1.482976 0.000000 6.613875 5.680620 6.919826 2.531249 1.109657 2.136255 2.153082 3.142146 2.763917 2.757511 2.139615 3.318282 3.866129 4.109144 3.427477 2.610250 4.517804 4.807182 4.578209 4.002406 4.817510 6.273689 0.000000 7.940668 6.699537 7.037562 2.085558 2.178341 1.105329 3.478067 3.405095 4.128630 4.224392 2.566476 4.402747 2.521932 5.542839 2.801175 3.661635 5.688193 6.144240 3.969112 4.620364 4.753851 6.107136 2.624699 0.000000 6.557935 5.574865 7.900051 2.165773 2.210507 1.120053 2.688671 2.757298 3.478833 3.256701 3.035304 3.496475 2.860228 4.344024 3.088196 4.402099 4.536780 4.867401 4.449793 5.448031 5.476205 6.865716 3.048063 1.792733 0.000000 6.005433 6.309006 10.137132 2.166469 3.588894 2.782485 3.399202 1.120486 2.189716 2.751958 4.992144 4.503101 2.829908 3.529779 5.477950 6.136390 5.026237 4.594473 6.882872 7.418914 7.750767 9.204188 3.873455 3.727915 2.572651 0.000000 7.104538 7.596650 10.663230 2.089587 4.140915 3.409506 4.284685 1.106497 2.164847 3.493360 5.602361 5.611352 2.549430 4.407736 6.368065 6.486667 6.230357 5.698049 7.737539 7.835384 8.396098 9.860768 3.937048 4.163161 3.732984 1.791740 0.000000 5.200640 6.206504 10.557920 3.434885 4.063006 4.167289 3.467930 2.161761 1.105581 2.148017 5.555005 4.602636 4.549780 2.574719 6.519259 6.254755 4.829341 3.976429 7.867824 7.648629 8.373295 9.847855 3.816985 5.181028 4.419072 2.592045 2.351311 0.000000 6.043134 6.260462 9.163011 2.653940 2.926506 3.294791 2.896274 2.154993 1.108561 2.180121 4.333443 4.224406 3.969943 3.276905 5.501162 4.819133 4.894453 4.487827 6.767419 6.223681 7.085696 8.545767 2.309626 4.136831 3.955300 3.080476 2.549883 1.777928 0.000000 4.937537 2.580536 6.115191 5.110483 2.813057 3.914956 2.189881 5.301478 4.763661 3.457857 2.528802 1.092857 6.329095 3.904438 2.683072 3.230115 2.144189 3.399888 3.470573 3.911372 4.020569 5.259558 3.636874 4.429633 3.767777 5.279211 6.388157 5.593104 5.009648 0.000000 9.007788 8.925466 10.378805 2.121891 4.628853 3.399838 5.404101 2.664573 4.025023 5.141226 5.745925 6.712825 1.104691 6.299171 6.283388 6.626868 7.642030 7.437386 7.506759 7.797688 8.197038 9.556767 4.458523 3.540642 3.859887 3.173112 2.280775 4.536721 4.078319 7.208195 0.000000 8.527594 8.173255 9.931255 2.183322 4.325946 2.803752 5.006287 2.806262 4.305739 4.976974 5.296025 6.101564 1.118590 6.057413 5.456856 6.450335 7.016544 6.973386 6.682073 7.518169 7.627578 8.953436 4.596326 2.918481 2.769593 2.732412 2.966430 4.944956 4.683933 6.496103 1.797575 0.000000 9.303949 8.612355 8.944305 2.123323 4.007668 2.667982 5.146939 3.402464 4.633530 5.369414 4.723734 6.312977 1.104522 6.672285 5.044530 5.610193 7.458480 7.588603 6.115910 6.592688 6.822301 8.093180 4.010942 2.262694 3.221737 3.839421 3.558436 5.449312 4.592759 6.545861 1.786969 1.798380 0.000000 2.945961 4.636717 10.722112 5.033596 4.736628 5.192772 3.448320 3.847856 2.731949 2.179516 5.992368 3.906645 6.250306 1.094547 6.766667 6.717225 3.440543 2.164890 8.027471 7.984679 8.580588 9.984429 4.851856 6.289522 5.083502 3.715362 4.376861 2.304961 3.512742 4.998688 6.486276 6.399247 7.128963 0.000000 7.202156 5.140007 5.830118 4.242750 2.788347 2.771205 3.398705 5.055167 5.355971 4.642386 2.182831 3.390147 4.893785 5.581002 1.095673 3.439649 4.602268 5.554897 2.169792 3.923038 3.443152 4.678328 3.799544 2.638270 2.462193 4.966392 6.071477 6.376891 5.598749 2.887892 5.968186 4.877377 4.780113 6.569154 0.000000 7.551996 5.932498 5.025354 4.783535 2.737967 4.054009 3.548881 5.501582 4.921086 4.532081 2.176853 3.967496 5.946212 5.604047 3.435546 1.096428 5.170609 5.862087 3.915378 2.171057 3.441962 4.696247 2.362875 4.094231 4.844542 6.173511 6.276552 5.873817 4.324317 3.752326 6.582088 6.683296 5.781515 6.468685 4.344502 0.000000 8.909392 6.254849 3.975378 6.483307 4.750320 5.038466 5.427071 7.445548 7.617774 6.816202 3.453323 5.049865 7.030135 7.676571 2.177203 3.916560 6.169328 7.393260 1.097612 3.444933 2.180458 2.715046 5.548710 4.582867 4.929526 7.450295 8.435254 8.666619 7.675853 4.119289 8.096929 7.085072 6.638590 8.734130 2.500056 5.012983 0.000000 9.207980 6.928250 2.632510 6.868963 4.739238 5.859766 5.539660 7.776113 7.340363 6.760976 3.463704 5.467075 7.817439 7.711445 3.922799 2.188367 6.615999 7.641604 3.435609 1.095617 2.168859 2.724724 4.705292 5.564951 6.472302 8.322593 8.605587 8.325683 6.825766 4.774295 8.579011 8.446908 7.409000 8.678013 5.018395 2.524618 4.337774 0.000000 2.485399 0.994041 9.030759 7.564122 5.805569 6.734892 4.432525 7.081296 6.205809 4.709754 6.015164 3.243803 8.824862 3.926638 6.155690 6.567768 1.971214 2.531473 6.818776 7.193675 7.316505 8.305080 6.450538 7.540799 6.312375 6.751885 8.046262 6.485252 6.759199 3.553797 9.536430 8.804551 9.358687 4.636540 6.063868 6.788583 7.217219 7.843715 0.000000 10.482094 7.622372 2.069184 8.345030 6.404790 6.975736 7.131082 9.376157 9.362220 8.557218 4.900937 6.666045 8.941912 9.403526 4.067596 4.647707 7.728845 9.035108 2.661202 3.491994 2.199709 1.120582 6.952466 6.440093 7.089648 9.542266 10.333762 10.420302 9.215720 5.635685 9.945023 9.164034 8.415344 10.482278 4.742171 5.618118 2.389301 3.825215 8.567120 0.000000 C18H18ClNO2 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 0 297.6510999999998 AuxInfo=1/0/N:13,19,20,15,16,9,8,14,12,6,22,21,11,10,7,5,18,17,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1/rA:40ClOO1NCCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s8;s7s9;s5;s7;s4;s10;s11;s11;s2s12;s1s14s17;s15;s16;s19s20;s3s21;s5;s6;s6;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;s16;s19;s20;s2;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3081952 0.1574743 0.1118776 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= 14878 NPrTT= 75206 LenC2= 12825 LenP2D= 40617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.34D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1360.33639557877 -1360.23877924411 0.097616334669 -1360.54345342906 -0.304674184951 -1360.63804712434 -0.094593695281 -1360.67509211552 -0.037044991180 -1360.68149520646 -0.006403090939 -1360.68266232709 -0.001167120637 -1360.68274069194 -0.000078364842 -1360.68277546032 -0.000034768380 -1360.68274970212 0.000025758197 -1360.68275254535 -0.000002843231 -1360.68275040534 0.000002140008 -1360.68275510542 -0.000004700082 -1360.68275535357 -0.000000248148 -1360.68275535683 -0.000000003264 -1360.68275535739 -0.000000000559 -1360.68275535748 -0.000000000086 -1360.68275535747 0.000000000010 -1360.68275536 18 1.354898407394e+03 -6.835532471736e+03 2.296921689170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 5.91D+02 1.35D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.45D+02 2.26D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.78D-01 5.80D-02. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 6.02D-04 2.60D-03. 87 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 7.87D-08 2.57D-05. 13 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 7.76D-12 5.22D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 4.08D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 583 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.044 -21.511 226.681 -4.363 9.197 155.136 510.562 -65.597 394.959 -0.599 33.628 319.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5906S 2017-07-16T14:58:06.000+02:00 -100.72226 -18.80159 -18.76190 -14.00055 -9.98502 -9.98439 -9.97202 -9.93726 -9.93296 -9.93021 -9.92979 -9.92943 -9.92719 -9.92694 -9.92494 -9.92409 -9.92312 -9.92286 -9.92160 -9.91995 -9.91360 -9.91004 -9.20106 -7.02647 -7.01353 -7.01273 -0.98355 -0.95116 -0.85126 -0.81636 -0.80166 -0.77973 -0.74029 -0.72008 -0.69555 -0.69055 -0.67905 -0.65362 -0.61637 -0.60392 -0.58171 -0.57106 -0.55690 -0.54284 -0.52461 -0.51713 -0.49134 -0.46609 -0.45799 -0.44684 -0.43740 -0.42685 -0.42022 -0.41315 -0.41033 -0.40151 -0.39366 -0.39096 -0.38662 -0.38112 -0.37273 -0.36842 -0.36361 -0.35941 -0.34789 -0.34296 -0.33558 -0.33178 -0.32306 -0.31769 -0.31344 -0.31206 -0.30991 -0.30729 -0.30067 -0.28961 -0.28123 -0.24679 -0.23865 -0.22956 -0.20649 -0.20310 -0.17426 -0.10415 -0.05745 -0.05101 -0.03853 -0.03492 -0.01421 0.04595 0.06057 0.07393 0.07772 0.08383 0.08890 0.09249 0.10507 0.10781 0.10970 0.11457 0.11830 0.12720 0.12855 0.13494 0.13838 0.14449 0.14847 0.14927 0.16237 0.16673 0.17452 0.17859 0.18103 0.18545 0.19125 0.19581 0.20186 0.20988 0.21796 0.21934 0.22818 0.23572 0.24173 0.25337 0.25582 0.26403 0.26770 0.27128 0.28212 0.29149 0.29658 0.30270 0.31206 0.31232 0.31860 0.32359 0.33129 0.33685 0.33927 0.34374 0.34881 0.35190 0.35820 0.36352 0.37020 0.37711 0.37952 0.38229 0.38469 0.38894 0.39881 0.39921 0.41011 0.41322 0.42026 0.43170 0.43252 0.43800 0.44214 0.45003 0.45401 0.46766 0.47845 0.48343 0.49953 0.50445 0.51263 0.52260 0.52907 0.53761 0.55145 0.56415 0.57657 0.58399 0.59778 0.60789 0.61233 0.62597 0.63959 0.64215 0.65898 0.66991 0.67553 0.68435 0.70020 0.71990 0.72342 0.72985 0.73899 0.74036 0.74768 0.76921 0.77487 0.81318 0.83798 0.84156 0.84931 0.87724 0.88034 0.89592 0.90558 0.92055 0.93176 0.93825 0.95701 0.97781 0.98365 0.99011 1.00053 1.00221 1.02283 1.04566 1.05671 1.06320 1.07335 1.07826 1.10005 1.11554 1.12677 1.13737 1.14980 1.15720 1.16640 1.18579 1.20629 1.22310 1.25186 1.26814 1.31944 1.35918 1.36590 1.41736 1.43131 1.48191 1.51079 1.52443 1.66865 1.73052 5.85985 5.89789 5.90454 8.81225 22.26919 22.36555 22.49346 22.50949 22.55087 22.55918 22.56993 22.58204 22.59587 22.61212 22.63909 22.67213 22.69633 22.70548 22.71734 22.73219 22.77180 22.80219 31.53444 41.51398 41.52707 217.71596 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.064998 -0.411650 -0.207639 -0.060804 -0.292265 -0.434767 0.312500 -0.368449 -0.580250 0.371977 0.433944 -0.472951 -0.635037 -0.478973 -0.353379 -0.418440 0.388469 -0.337703 -0.403320 -0.364873 0.379538 -0.206537 0.226571 0.225481 0.196928 0.196858 0.210062 0.218568 0.223444 0.278367 0.226790 0.193338 0.229282 0.259154 0.246111 0.242842 0.234978 0.271029 0.359762 0.166043 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 Cl O O N C C C C C C C C C C C C C C C C C C -0.064998 -0.051889 -0.207639 -0.060804 -0.065694 -0.012358 0.312500 0.038471 -0.138239 0.371977 0.433944 -0.194584 0.014372 -0.219819 -0.107268 -0.175598 0.388469 -0.337703 -0.168342 -0.093843 0.379538 -0.040494 0.00000 -1.47435155e+00 1.49640677e+00 -7.36197438e-01 2.94044282e+02 -2.15109280e+01 2.26680909e+02 -4.36266656e+00 9.19672605e+00 1.55135696e+02 -10.9461 -7.8246 -5.1790 -0.0010 0.0014 0.0016 21.0646 38.0167 49.6703 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 21.0059 38.0131 49.6502 55.3155 86.5529 107.3704 136.2936 149.8337 165.5974 188.3672 193.2469 202.4552 224.2604 232.4479 251.5753 283.5262 290.1217 319.7966 340.8069 350.6955 384.9315 400.5686 411.4986 439.2415 445.5250 448.7213 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