Gaussian 09 GINC-KIMIK2023 CBGUSER 000176671 EM64L-G09RevD.01 15-Sep-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 311.6577999999998 0 1 AuxInfo=1/0/N:8,9,22,23,17,13,19,20,21,12,11,7,16,15,14,18,10,6,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:40ClOO1NN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s6;s6;s6;s3s4;s10;s7;s7;s5s11;s14;s1s12;s13;s2s15;s16s17;s15;s18;s20;s21s22;s4;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19455.inp" -scrdir="/scratch/" chk=000176671.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000176671 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 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 19 20 20 21 21 22 22 23 16 5 18 10 6 10 24 14 7 8 9 12 13 25 26 27 28 29 30 11 14 31 32 16 33 17 34 15 18 20 19 19 35 21 36 22 37 23 38 23 39 40 1.721 1.3894 1.3611 1.2285 1.4449 1.388 1.016 1.3364 1.5344 1.5399 1.5398 1.374 1.3739 1.0965 1.0969 1.0962 1.0982 1.0958 1.0962 1.5278 1.4729 1.0964 1.0975 1.3948 1.0856 1.3949 1.0829 1.4082 1.384 1.4027 1.3948 1.3948 1.0862 1.3916 1.087 1.4021 1.0855 1.3989 1.0832 1.3987 1.087 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 10 2 4 4 4 7 7 8 6 6 12 6 6 6 25 25 26 6 6 6 28 28 29 3 3 4 10 10 10 14 14 31 7 7 16 7 7 17 5 5 11 14 14 18 1 1 12 13 13 19 2 2 15 16 16 17 15 15 22 18 18 23 20 20 23 21 21 22 2 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 10 24 24 14 7 8 9 8 9 9 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 4 11 11 14 31 32 31 32 32 16 33 33 17 34 34 11 15 15 18 20 20 12 19 19 19 35 35 15 21 21 17 36 36 22 37 37 23 38 38 23 39 39 22 40 40 109.4005 122.9774 118.1204 118.9017 105.2873 112.0721 107.4887 107.4881 110.1784 110.1975 109.3187 118.4776 118.4207 123.1017 111.275 111.3378 111.4694 107.3356 107.8141 107.4018 110.4831 113.3927 112.3782 106.7423 105.6317 107.7641 125.0189 122.6814 112.2969 113.2719 110.638 106.6961 109.6304 110.6185 105.6841 118.4514 122.4173 119.1084 118.4436 124.1478 117.3883 119.6451 112.3983 127.9565 103.5735 137.3692 119.0573 120.0216 119.9813 119.9971 120.0008 120.0316 119.9666 109.3404 126.3565 124.3032 120.0054 120.8113 119.1832 118.1751 121.4668 120.3579 116.0253 122.144 121.8307 121.1246 119.3723 119.503 121.3146 119.3129 119.3725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 5 5 10 10 10 24 24 24 6 6 24 24 2 2 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 6 6 13 13 6 6 12 12 3 3 3 4 4 4 10 10 31 31 32 32 7 7 33 33 7 7 34 34 5 5 11 11 14 14 20 20 14 14 18 18 1 1 12 12 13 13 35 35 2 2 15 15 15 15 37 37 18 18 38 38 20 20 39 39 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 5 18 18 6 6 6 6 6 6 10 10 10 10 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 14 15 21 7 8 9 7 8 9 3 11 3 11 11 15 12 13 12 13 12 13 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 33 16 33 17 34 17 34 14 31 32 14 31 32 5 15 5 15 5 15 1 19 1 19 19 35 19 35 18 20 18 20 2 21 2 21 22 37 22 37 17 36 17 36 16 36 16 36 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 40 -0.0382 0.0103 -179.9501 -58.8011 179.9989 62.4221 121.4326 0.2326 -117.3442 0.0063 -179.3922 179.7708 0.3723 179.9905 0.0527 -29.5856 150.3612 90.0517 -90.0015 -149.235 30.7118 -58.5119 61.1844 -178.9044 179.1075 -61.1962 58.715 57.8684 177.5646 -62.5242 45.6839 -74.0941 163.3853 168.0757 48.2977 -74.2229 -70.6967 169.5253 47.0047 179.9459 -1.8116 0.0018 178.2444 -179.9532 1.7316 -0.0091 -178.3243 57.2498 -179.193 -64.7019 -123.3354 0.2217 114.7129 -89.9303 89.9968 145.9614 -34.1115 29.8027 -150.2701 179.9829 0.0078 1.681 -178.2942 0.0068 -179.6258 178.4364 -1.1962 -0.0464 179.9412 -179.9779 0.0097 0.0203 179.9817 -179.97 -0.0086 -179.9664 -0.11 0.0197 179.8762 -179.9851 -0.0684 -0.0099 179.9068 0.0025 -179.9155 179.6354 -0.2826 179.9517 -0.0166 -0.003 -179.9713 -0.0198 179.9273 -179.878 0.0692 0.0032 -179.9643 179.9716 0.0041 0.0083 179.9759 -179.9388 0.0288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 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= 15576 NPrTT= 79139 LenC2= 13665 LenP2D= 43023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.49D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00283 0.00325 0.00435 0.00601 0.00815 0.01483 0.01624 0.01916 0.02024 0.02068 0.02080 0.02083 0.02102 0.02108 0.02117 0.02139 0.02157 0.02158 0.02161 0.02164 0.02197 0.02215 0.02229 0.02269 0.02315 0.02597 0.02699 0.04489 0.05028 0.05397 0.05451 0.05573 0.05605 0.05734 0.06221 0.06544 0.07924 0.10144 0.13497 0.15003 0.15903 0.15954 0.15973 0.15979 0.15992 0.15998 0.16000 0.16000 0.16001 0.16011 0.16013 0.16018 0.16065 0.16118 0.16483 0.17489 0.20256 0.21988 0.22030 0.22249 0.22604 0.22930 0.23700 0.23992 0.24634 0.24933 0.24992 0.25459 0.26593 0.27661 0.28616 0.28736 0.29242 0.29518 0.31847 0.32944 0.33850 0.33922 0.33971 0.34079 0.34099 0.34106 0.34193 0.34312 0.35030 0.35125 0.35157 0.35226 0.35275 0.35385 0.35445 0.35619 0.36170 0.36332 0.40527 0.41423 0.41925 0.42609 0.43120 0.43833 0.44979 0.45401 0.45664 0.45795 0.46349 0.46687 0.47569 0.48157 0.48816 0.50062 0.51670 0.55847 0.90137 RFO step: Lambda=-1.34355301D-07. 1 2 0.00141072 0.00000093 0.00000069 0.00000031 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 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 3.46495 2.80283 2.65322 2.38814 2.82721 2.62016 1.93205 2.54745 2.92848 2.93776 2.92845 2.68173 2.67383 2.09099 2.08875 2.08344 2.08667 2.08186 2.08660 2.91828 2.84322 2.09481 2.09088 2.65108 2.06883 2.67073 2.06560 2.74096 2.68262 2.67843 2.65880 2.66951 2.06971 2.65672 2.06626 2.66095 2.06648 2.66711 2.06529 2.69728 2.06894 2.07016 1.87069 2.16094 2.04685 2.07298 1.85158 1.90930 1.85700 1.91076 1.89749 1.97398 1.91162 2.07011 2.14243 2.06963 1.93134 1.94407 1.91773 1.90390 1.88618 1.87897 1.90658 1.93274 1.93808 1.89634 1.87997 1.90890 2.14827 2.14499 1.98982 1.97309 1.92571 1.89472 1.91068 1.88726 1.86902 2.08831 2.09904 2.09567 2.10691 2.09913 2.07683 2.06766 1.95937 2.25540 1.82684 2.36820 2.08812 2.06747 2.07658 2.13903 2.11098 2.09198 2.08015 1.91628 2.21043 2.15647 2.05142 2.11209 2.11964 2.05814 2.12167 2.10308 2.02430 2.12567 2.13321 2.11436 2.08440 2.08438 2.12494 2.07793 2.08030 -0.00109 -0.00099 -3.14094 -1.07435 -3.12118 1.09776 2.14291 0.09608 -1.96817 0.02993 -3.09634 3.09480 -0.03147 -3.10074 0.00277 -0.76462 2.42606 1.25655 -1.83595 -2.89933 0.29135 -1.08698 1.03412 3.11469 3.14154 -1.02055 1.06002 0.97671 3.09781 -1.10481 0.96182 -1.12606 3.03280 3.09572 1.00784 -1.11649 -1.06810 3.12720 1.00287 -3.10850 0.05283 -0.01392 -3.13578 3.09870 -0.07039 0.00618 3.12028 0.53016 2.67625 -1.56380 -2.62672 -0.48064 1.56250 -2.24022 0.94688 1.88857 -1.20752 -0.14199 3.04511 -3.11315 0.01345 0.00874 3.13534 0.00261 3.13065 -3.11184 0.01621 -0.00336 3.13064 3.09501 -0.05417 0.00253 -3.14065 -3.13296 0.00705 3.14029 -0.02733 -0.00975 3.10582 3.12196 -0.01007 -0.00456 -3.13659 -0.00351 3.12847 -3.13165 0.00033 3.14027 0.00178 0.00054 -3.13795 0.00536 3.13656 -3.11049 0.02071 -0.00515 -3.14027 3.13332 -0.00179 0.00226 3.13736 -3.12894 0.00617 0.00003 -0.00008 0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00003 0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00005 -0.00001 0.00006 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00005 0.00002 0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 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-0.00020 -0.00017 0.00001 -0.00009 0.00009 -0.00002 0.00005 0.00008 0.00005 0.00008 0.00000 -0.00008 -0.00003 -0.00011 0.00005 0.00038 0.00009 0.00042 -0.00004 0.00002 -0.00008 -0.00001 0.00012 0.00006 0.00023 0.00016 -0.00004 -0.00012 0.00006 -0.00002 -0.00003 -0.00004 -0.00036 -0.00036 0.00001 0.00001 0.00009 0.00009 -0.00002 -0.00002 -0.00002 -0.00001 0.00027 -0.00052 0.00022 -0.00005 -0.00009 0.00007 -0.00002 0.00005 0.00008 0.00009 -0.00005 -0.00003 0.00006 -0.00004 0.00005 0.00000 0.00004 -0.00003 0.00003 0.00010 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00003 0.00001 0.00007 -0.00003 0.00004 -0.00006 0.00005 0.00001 -0.00005 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00010 0.00008 0.00007 0.00000 0.00009 0.00026 -0.00002 -0.00002 -0.00010 0.00000 -0.00013 0.00016 -0.00014 -0.00002 -0.00005 0.00000 -0.00005 0.00005 0.00012 -0.00006 -0.00003 0.00007 -0.00005 0.00002 -0.00005 0.00003 0.00008 -0.00010 0.00001 0.00007 0.00020 -0.00029 0.00022 -0.00012 -0.00010 -0.00002 0.00006 -0.00004 0.00001 0.00006 -0.00007 -0.00010 -0.00008 0.00018 0.00001 0.00012 -0.00013 -0.00006 -0.00002 0.00008 0.00000 0.00002 -0.00002 -0.00012 -0.00003 0.00016 -0.00005 0.00009 -0.00004 0.00002 0.00003 -0.00004 -0.00006 0.00005 0.00000 0.00004 -0.00003 -0.00001 -0.00004 0.00000 0.00004 0.00010 -0.00005 0.00004 -0.00090 -0.00090 -0.00073 -0.00334 -0.00334 -0.00317 0.00015 0.00038 0.00262 0.00286 -0.00010 -0.00011 0.00066 0.00068 0.00072 0.00074 0.00049 0.00051 0.00043 0.00046 0.00035 0.00019 0.00022 0.00011 0.00033 0.00036 0.00025 -0.00150 -0.00156 -0.00162 -0.00118 -0.00124 -0.00129 -0.00140 -0.00145 -0.00151 0.00030 0.00032 0.00028 0.00030 -0.00022 -0.00028 -0.00021 -0.00026 0.00041 0.00089 0.00071 0.00018 0.00066 0.00048 0.00004 0.00006 -0.00043 -0.00041 -0.00036 -0.00034 -0.00016 -0.00014 -0.00018 -0.00016 0.00000 -0.00006 0.00005 -0.00001 0.00007 0.00008 0.00005 0.00006 -0.00001 -0.00010 -0.00001 -0.00010 0.00004 0.00031 0.00005 0.00032 -0.00005 -0.00005 -0.00007 -0.00007 0.00014 0.00014 0.00020 0.00020 -0.00003 -0.00013 0.00008 -0.00002 0.00003 0.00007 -0.00024 -0.00019 -0.00001 -0.00003 0.00010 0.00007 -0.00005 -0.00002 -0.00009 -0.00007 3.46522 2.80231 2.65344 2.38809 2.82712 2.62023 1.93203 2.54749 2.92855 2.93785 2.92840 2.68170 2.67389 2.09095 2.08880 2.08344 2.08671 2.08183 2.08663 2.91838 2.84321 2.09482 2.09089 2.65111 2.06882 2.67076 2.06561 2.74104 2.68259 2.67848 2.65874 2.66956 2.06972 2.65667 2.06627 2.66096 2.06649 2.66714 2.06529 2.69726 2.06895 2.07017 1.87079 2.16103 2.04692 2.07298 1.85167 1.90957 1.85698 1.91074 1.89739 1.97398 1.91149 2.07027 2.14229 2.06961 1.93129 1.94406 1.91767 1.90395 1.88630 1.87891 1.90656 1.93281 1.93803 1.89636 1.87992 1.90894 2.14835 2.14490 1.98983 1.97316 1.92590 1.89443 1.91090 1.88715 1.86892 2.08829 2.09909 2.09563 2.10692 2.09919 2.07676 2.06755 1.95929 2.25557 1.82685 2.36832 2.08799 2.06741 2.07657 2.13911 2.11099 2.09199 2.08012 1.91616 2.21040 2.15662 2.05136 2.11218 2.11960 2.05815 2.12170 2.10304 2.02424 2.12572 2.13321 2.11441 2.08437 2.08436 2.12491 2.07792 2.08034 -0.00099 -0.00105 -3.14090 -1.07525 -3.12208 1.09703 2.13957 0.09274 -1.97134 0.03008 -3.09595 3.09742 -0.02861 -3.10083 0.00266 -0.76396 2.42674 1.25728 -1.83521 -2.89884 0.29186 -1.08654 1.03458 3.11504 -3.14145 -1.02033 1.06013 0.97704 3.09817 -1.10456 0.96032 -1.12762 3.03118 3.09454 1.00661 -1.11778 -1.06950 3.12575 1.00136 -3.10820 0.05315 -0.01364 -3.13547 3.09848 -0.07067 0.00597 3.12001 0.53058 2.67714 -1.56309 -2.62654 -0.47998 1.56298 -2.24018 0.94694 1.88814 -1.20793 -0.14235 3.04477 -3.11331 0.01331 0.00856 3.13518 0.00261 3.13059 -3.11179 0.01619 -0.00329 3.13072 3.09506 -0.05412 0.00252 -3.14075 -3.13297 0.00694 3.14034 -0.02701 -0.00970 3.10613 3.12192 -0.01011 -0.00463 -3.13665 -0.00338 3.12861 -3.13145 0.00054 3.14024 0.00165 0.00062 -3.13797 0.00539 3.13664 -3.11073 0.02051 -0.00516 -3.14030 3.13342 -0.00172 0.00221 3.13734 -3.12903 0.00610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000016 0.006946 0.001410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.111198e-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 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 19 20 20 21 21 22 22 23 16 5 18 10 6 10 24 14 7 8 9 12 13 25 26 27 28 29 30 11 14 31 32 16 33 17 34 15 18 20 19 19 35 21 36 22 37 23 38 23 39 40 1.8336 1.4832 1.404 1.2637 1.4961 1.3865 1.0224 1.3481 1.5497 1.5546 1.5497 1.4191 1.4149 1.1065 1.1053 1.1025 1.1042 1.1017 1.1042 1.5443 1.5046 1.1085 1.1064 1.4029 1.0948 1.4133 1.0931 1.4505 1.4196 1.4174 1.407 1.4126 1.0952 1.4059 1.0934 1.4081 1.0935 1.4114 1.0929 1.4273 1.0948 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 10 2 4 4 4 7 7 8 6 6 12 6 6 6 25 25 26 6 6 6 28 28 29 3 3 4 10 10 10 14 14 31 7 7 16 7 7 17 5 5 11 14 14 18 1 1 12 13 13 19 2 2 15 16 16 17 15 15 22 18 18 23 20 20 23 21 21 22 2 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 10 24 24 14 7 8 9 8 9 9 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 4 11 11 14 31 32 31 32 32 16 33 33 17 34 34 11 15 15 18 20 20 12 19 19 19 35 35 15 21 21 17 36 36 22 37 37 23 38 38 23 39 39 22 40 40 107.1828 123.813 117.2759 118.7729 106.0877 109.3951 106.3983 109.4784 108.7184 113.1005 109.5275 118.6084 122.7523 118.5813 110.6574 111.3869 109.8776 109.0856 108.0701 107.6569 109.2392 110.738 111.0437 108.6521 107.7146 109.372 123.0865 122.899 114.0083 113.05 110.3349 108.5592 109.4739 108.1322 107.0872 119.6513 120.266 120.073 120.7169 120.2711 118.9937 118.468 112.2637 129.2247 104.6704 135.6878 119.6405 118.4574 118.9795 122.5576 120.9505 119.8614 119.1836 109.795 126.6486 123.5564 117.5374 121.0137 121.4465 117.9225 121.5629 120.4977 115.9839 121.7919 122.2239 121.1442 119.4272 119.426 121.7501 119.0564 119.1925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 5 5 10 10 10 24 24 24 6 6 24 24 2 2 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 6 6 13 13 6 6 12 12 3 3 3 4 4 4 10 10 31 31 32 32 7 7 33 33 7 7 34 34 5 5 11 11 14 14 20 20 14 14 18 18 1 1 12 12 13 13 35 35 2 2 15 15 15 15 37 37 18 18 38 38 20 20 39 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 5 18 18 6 6 6 6 6 6 10 10 10 10 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 14 15 21 7 8 9 7 8 9 3 11 3 11 11 15 12 13 12 13 12 13 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 33 16 33 17 34 17 34 14 31 32 14 31 32 5 15 5 15 5 15 1 19 1 19 19 35 19 35 18 20 18 20 2 21 2 21 22 37 22 37 17 36 17 36 16 36 16 36 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 -0.0623 -0.0569 -179.9626 -61.5556 -178.8302 62.8969 122.7796 5.505 -112.768 1.7151 -177.407 177.3191 -1.803 -177.6592 0.1585 -43.8094 139.0031 71.9952 -105.1923 -166.1194 16.6931 -62.2793 59.2506 178.4585 -180.003 -58.4731 60.7348 55.9612 177.4912 -63.3009 55.1085 -64.5184 173.7664 177.3719 57.7451 -63.9702 -61.1977 179.1755 57.4602 -178.104 3.0268 -0.7975 -179.6667 177.5423 -4.0331 0.3541 178.7787 30.3761 153.3377 -89.5991 -150.4999 -27.5384 89.5248 -128.355 54.2523 108.2071 -69.1856 -8.1355 174.4719 -178.3704 0.7704 0.501 179.6418 0.1493 179.373 -178.2952 0.9285 -0.1925 179.3727 177.3308 -3.104 0.1449 -179.9458 -179.5056 0.4037 179.9255 -1.5658 -0.5585 177.9502 178.8753 -0.5767 -0.2612 -179.7132 -0.2014 179.2481 -179.4303 0.0192 179.9244 0.1022 0.0308 -179.7914 0.3074 179.7118 -178.2179 1.1865 -0.2953 -179.9241 179.526 -0.1028 0.1294 179.7576 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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 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 0 311.6577999999998 AuxInfo=1/0/N:8,9,22,23,17,13,19,20,21,12,11,7,16,15,14,18,10,6,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:40ClOO1NN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s6;s6;s6;s3s4;s10;s7;s7;s5s11;s14;s1s12;s13;s2s15;s16s17;s15;s18;s20;s21s22;s4;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.939342 0.000000 5.189478 4.435121 0.000000 5.260655 5.527870 2.322193 0.000000 6.081594 1.389433 3.353828 4.526685 0.000000 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1.17439 0.81412 0.75763 0.51100 0.85383 0.87356 0.89095 0.14506 0.17852 -0.00342 0.50006 0.19576 0.51406 0.26139 0.51381 0.25610 0.51235 0.23995 0.51361 0.26102 0.50896 0.20641 0.51681 0.27601 0.51698 0.27141 0.50623 0.22285 0.51669 0.21372 0.52134 0.23546 0.52033 0.24617 0.51629 0.23105 0.52033 0.24323 0.51503 0.22078 0.51873 0.24677 0.51825 0.24147 -1.9769 -0.1570 6.3745 6.6759 -125.0691 -137.0567 -143.3198 10.2640 6.3928 -11.6708 10.0794 -1.9082 -8.1713 10.2640 6.3928 -11.6708 0.0978 -71.2368 21.0032 15.9948 32.0048 -7.3895 0.3063 -1.5934 5.9826 12.2320 -6223.3503 -2882.9672 -1110.6445 190.8026 86.5285 -16.5895 -17.6383 42.6826 2.0118 -1494.6464 -1313.1173 -663.6035 -62.1368 70.7361 33.4178 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 0 311.6577999999998 AuxInfo=1/0/N:8,9,22,23,17,13,19,20,21,12,11,7,16,15,14,18,10,6,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:40ClOO1NN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s6;s6;s6;s3s4;s10;s7;s7;s5s11;s14;s1s12;s13;s2s15;s16s17;s15;s18;s20;s21s22;s4;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.816114 0.000000 5.671505 4.704131 0.000000 5.404764 5.960036 2.330798 0.000000 7.655629 1.483194 3.846892 4.831451 0.000000 5.332958 7.210163 2.914996 1.496093 6.155981 0.000000 4.119052 7.330692 3.069025 2.485890 6.536650 1.549683 0.000000 5.718850 8.380900 4.400989 2.443006 7.265442 1.554595 2.522805 0.000000 6.655943 7.645603 3.119618 2.487157 6.523092 1.549669 2.586005 2.535503 0.000000 5.598422 4.697924 1.263748 1.386529 3.617425 2.543516 3.098520 3.783136 3.111424 0.000000 6.285501 3.698477 2.470210 2.459607 2.452457 3.891837 4.513520 4.852399 4.484677 1.544288 0.000000 2.789540 7.078557 3.562732 2.904688 6.450198 2.553705 1.419111 3.166772 3.883502 3.407952 4.526291 0.000000 4.623503 8.104526 3.685921 3.721518 7.414152 2.603088 1.414929 3.524371 2.956915 4.113865 5.613386 2.436620 0.000000 6.365936 2.263895 2.908457 3.721537 1.348050 5.037262 5.310326 6.134715 5.614257 2.543225 1.504567 5.127470 6.262825 0.000000 5.527117 2.310078 3.345617 4.355551 2.324363 5.493967 5.358359 6.617423 6.250239 3.251985 2.669751 4.888791 6.212789 1.450456 0.000000 1.833574 7.627326 4.457072 4.259108 7.239099 3.847711 2.439633 4.424296 5.016885 4.549305 5.609870 1.402890 2.790209 5.931442 5.375122 0.000000 4.105205 8.593323 4.574936 4.863939 8.116985 3.897558 2.458107 4.696604 4.364935 5.112142 6.526091 2.815925 1.413288 6.942496 6.605252 2.411007 0.000000 6.620957 1.404023 4.432834 5.692306 2.324121 6.838145 6.691031 8.006844 7.466613 4.494545 3.750688 6.242525 7.435571 2.271998 1.419582 6.602024 7.742778 0.000000 2.800248 8.382869 4.928367 5.105098 8.052402 4.411034 2.862554 5.090055 5.250204 5.316294 6.544288 2.464167 2.458964 6.810939 6.238123 1.406978 1.412643 7.363553 0.000000 4.185519 3.640994 3.573842 4.368222 3.722894 5.266840 4.781539 6.312027 6.239159 3.540446 3.421072 4.028743 5.592595 2.656091 1.417366 4.250135 5.753696 2.452407 5.156001 0.000000 6.721790 2.510817 5.478281 6.811901 3.696817 7.845007 7.469598 9.014189 8.535640 5.665150 5.069510 6.873151 8.097881 3.633669 2.489584 6.962673 8.174584 1.405875 7.637466 2.898297 0.000000 4.269663 4.169706 4.770567 5.712333 4.679720 6.482143 5.774410 7.511532 7.454437 4.902906 4.795545 4.892181 6.403544 3.846660 2.420926 4.727571 6.275372 2.778860 5.483772 1.408112 2.479799 0.000000 5.643211 3.732234 5.587626 6.786218 4.665521 7.657523 7.038600 8.762822 8.499905 5.799941 5.463797 6.259939 7.608043 4.217978 2.810216 6.108867 7.481935 2.388955 6.760293 2.469623 1.411374 1.427338 0.000000 5.742922 6.209073 3.227583 1.022396 5.010630 2.164612 3.247684 2.475653 3.185121 2.081449 2.559471 3.439239 4.567211 3.952599 4.685194 4.816856 5.683772 6.010861 5.810044 4.753513 7.168241 6.114947 7.178640 0.000000 6.706608 8.575459 4.802678 2.711751 7.336757 2.203359 3.497151 1.106504 2.752871 4.046412 4.913672 4.167510 4.472471 6.326480 7.017517 5.478288 5.723368 8.368150 6.171594 6.903659 9.480704 8.184111 9.366758 2.470079 0.000000 5.094018 8.359661 4.774315 2.696891 7.322031 2.211722 2.767786 1.105319 3.510669 4.025541 4.908429 2.881267 3.936462 6.118666 6.463564 4.087593 4.891701 7.877803 4.977723 6.022876 8.813358 7.162262 8.464985 2.500668 1.801639 0.000000 5.994488 9.315900 5.094578 3.411905 8.237419 2.190394 2.762358 1.102510 2.799537 4.672864 5.863766 3.542638 3.373718 7.096484 7.501682 4.589268 4.472102 8.889694 5.010780 7.095964 9.837646 8.215681 9.504370 3.565978 1.787925 1.782279 0.000000 7.484724 7.770994 3.598902 2.685831 6.513952 2.179100 3.527876 2.771650 1.104218 3.348640 4.463512 4.704097 4.048234 5.735823 6.589579 5.941432 5.458834 7.768267 6.293337 6.762503 8.945219 8.060132 9.045134 3.115712 2.529273 3.776591 3.169140 0.000000 6.750873 7.065838 2.493534 2.783434 6.030018 2.196407 2.831423 3.503675 1.101674 2.889566 4.296337 4.098874 2.969639 5.212739 5.812942 5.098690 4.273910 6.918298 5.209520 5.891652 7.958053 7.053778 7.988876 3.654875 3.779352 4.371368 3.802748 1.791955 0.000000 6.983286 8.681029 4.058352 3.452466 7.598774 2.202168 2.885889 2.768497 1.104183 4.159889 5.569605 4.270075 2.848975 6.670797 7.219341 5.250476 4.206247 8.443362 5.264695 7.088218 9.449031 8.229884 9.323655 4.091776 3.058194 3.804477 2.578889 1.783395 1.799972 0.000000 6.077622 4.244477 3.319742 2.562845 3.099080 4.047628 4.698786 4.693330 4.906370 2.191673 1.108525 4.491795 5.957828 2.145832 3.051524 5.611316 6.844483 4.185438 6.715442 3.585073 5.425556 4.939623 5.703353 2.262723 4.714268 4.535047 5.765108 4.841227 4.940322 5.950773 0.000000 7.353584 3.948376 2.980223 2.955820 2.500074 4.329979 5.203712 5.230311 4.617671 2.167194 1.106445 5.423621 6.242337 2.126993 3.517329 6.576573 7.276103 4.356631 7.442690 4.450211 5.744052 5.789856 6.322662 2.954575 5.076403 5.433500 6.238880 4.355192 4.416712 5.720694 1.781520 0.000000 2.902337 6.714763 3.716390 2.623977 6.036294 2.745117 2.185977 3.125154 4.238738 3.210116 4.027080 1.094777 3.434883 4.694928 4.521044 2.169303 3.910545 5.915045 3.447841 3.722002 6.613775 4.695798 6.061985 2.871428 3.979847 2.571236 3.752775 4.859200 4.543068 4.784525 3.758626 4.962793 0.000000 5.716007 8.527276 3.915130 4.065927 7.755552 2.828325 2.180847 3.753825 2.579762 4.441478 5.984925 3.433901 1.093069 6.709084 6.822755 3.882866 2.165589 7.996820 3.438648 6.372034 8.733825 7.238268 8.363425 4.936194 4.539214 4.417239 3.474294 3.657052 2.522379 2.203378 6.435779 6.449920 4.349650 0.000000 4.968616 9.341256 5.325143 5.816153 8.917168 4.777622 3.447050 5.569511 4.984392 6.001030 7.443544 3.911145 2.176775 7.805603 7.451223 3.406162 1.095244 8.503595 2.168863 6.626248 8.868063 7.044829 8.169070 6.672638 6.558816 5.856660 5.214420 6.084558 4.803049 4.662476 7.839197 8.142403 5.005755 2.488494 0.000000 2.935498 8.983162 5.850321 6.159241 8.799433 5.504231 3.955890 6.141673 6.315566 6.296128 7.457316 3.452500 3.456016 7.583315 6.853441 2.181850 2.191524 7.871014 1.093419 5.672896 7.962283 5.742497 6.953471 6.847879 7.232723 5.970412 6.013571 7.370550 6.227027 6.285239 7.621728 8.391406 4.344954 4.347164 2.517242 0.000000 3.372787 4.506940 3.251204 3.630398 4.288642 4.396190 3.835693 5.349104 5.515460 3.088278 3.299270 2.973064 4.745354 3.028837 2.197117 3.292026 4.950478 3.454591 4.331705 1.093533 3.991459 2.177502 3.460946 4.025800 6.014555 5.008772 6.098184 6.094417 5.307367 6.305914 3.333827 4.394691 2.637360 5.594280 5.903752 4.951449 0.000000 7.747914 2.826636 6.386891 7.809907 4.228566 8.864400 8.516235 10.058112 9.481599 6.614840 5.938719 7.954923 9.100265 4.452700 3.480356 8.020002 9.158066 2.188580 8.641034 3.991148 1.092906 3.479736 2.198051 8.156826 10.491905 9.879583 10.889330 9.857825 8.852455 10.404352 6.324378 6.498701 7.704976 9.696002 9.801321 8.919338 5.084267 0.000000 3.538647 5.264005 5.326171 6.100741 5.720345 6.683521 5.771558 7.615112 7.747159 5.475739 5.562430 4.739161 6.310394 4.789871 3.417147 4.288214 5.972819 3.873466 4.993630 2.167100 3.459955 1.094835 2.184368 6.513475 8.391210 7.187083 8.220000 8.446442 7.414156 8.418505 5.618765 6.610276 4.628454 7.231512 6.713563 5.089669 2.501098 4.373007 0.000000 6.029533 4.655436 6.575011 7.794249 5.701933 8.591204 7.855496 9.678731 9.448967 6.843052 6.554927 7.013289 8.331912 5.310789 3.905487 6.679264 8.048829 3.388924 7.234030 3.450758 2.166537 2.182356 1.095483 8.197910 10.333923 9.344384 10.372577 10.045112 8.925476 10.225206 6.768509 7.417905 6.867663 9.115592 8.664617 7.269756 4.351040 2.526402 2.499554 0.000000 0.3202853 0.1757611 0.1283147 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= 265 265 265 265 265 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 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= 15576 NPrTT= 79139 LenC2= 13572 LenP2D= 42626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.16D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 268 268 268 268 268 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1414.28831337340 -1413.89328172330 0.395031650105 -1414.44485598553 -0.551574262231 -1414.64156353758 -0.196707552047 -1414.70012218970 -0.058558652121 -1414.73861572692 -0.038493537222 -1414.74186458032 -0.003248853402 -1414.74281309985 -0.000948519531 -1414.74291086702 -0.000097767170 -1414.74291883116 -0.000007964142 -1414.74293660692 -0.000017775752 -1414.74293691983 -0.000000312917 -1414.74293714446 -0.000000224631 -1414.74293740358 -0.000000259120 -1414.74293745743 -0.000000053848 -1414.74293745994 -0.000000002506 -1414.74293746025 -0.000000000307 -1414.74293746024 0.000000000001 -1414.74293746026 -0.000000000018 -1414.74293746 19 1.410486113798e+03 -7.376510002334e+03 2.521815554862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.77779159e-01 -6.17618944e-02 2.50792622e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 8 7 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 0.035093058 0.030623033 0.004020856 0.035147153 0.015511635 -0.038431315 -0.014758681 0.009220454 -0.039724023 0.018386771 0.001338111 -0.001969407 -0.019765668 -0.028515156 -0.005741094 -0.021675367 -0.005324029 -0.003537384 0.005723199 -0.044079829 0.018490792 0.000143812 0.002078760 0.004320676 -0.010415837 -0.012040197 -0.003025710 0.011030535 -0.007560013 0.040900095 -0.003067996 -0.013542398 0.006417644 0.015460953 0.022324076 0.003497709 -0.023437542 0.015170093 -0.012795125 -0.019267527 -0.023736002 -0.000050102 -0.004703069 0.008708448 0.019413250 -0.024141730 -0.020106036 -0.002327032 -0.006970859 0.002922059 -0.003169289 0.020242618 0.022646403 -0.000720833 -0.003275126 0.014760612 -0.008575809 -0.003472435 0.002241714 0.008855125 0.005772738 0.004953785 -0.002054844 -0.012874875 -0.006221683 0.013408115 0.012049591 0.008150594 -0.007922423 0.002129799 -0.001216507 0.002820364 -0.000573098 -0.007337058 0.001147519 0.003287895 0.005680269 0.002724023 -0.003362162 0.001454932 -0.001753178 0.002877859 -0.003608205 0.003950268 0.003549910 0.003512809 -0.002528253 -0.005293259 0.002559798 0.001373808 0.001140224 -0.000055394 0.006465780 0.001837455 -0.003069287 -0.005220337 0.004550224 -0.004251304 0.001381108 -0.001283947 -0.007760293 0.000499051 -0.004397110 0.002755290 -0.003487732 0.001872251 0.005470419 -0.001950768 -0.004455863 -0.002078810 0.004838106 0.004126889 0.001592170 -0.005046273 -0.000505484 0.002667190 0.004748509 0.003274701 0.004159545 0.000758132 0.044079829 0.013120384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1414.77507546036 -1414.77509833556 -0.000022875194 -1414.77509765593 0.000000679625 -1414.77509852115 -0.000000865215 -1414.77509854617 -0.000000025027 -1414.77509855408 -0.000000007907 -1414.77509855463 -0.000000000550 -1414.77509855467 -0.000000000036 -1414.77509855463 0.000000000030 -1414.77509855 9 1.408793572547e+03 -7.295908630580e+03 2.482552704314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709204 -18.833694 -18.742705 -14.053073 -14.040972 -10.014031 -9.979393 -9.974119 -9.966828 -9.956169 -9.935215 -9.934949 -9.925684 -9.925477 -9.924629 -9.924023 -9.920247 -9.919929 -9.919684 -9.917732 -9.913336 -9.911946 -9.896188 -9.188144 -7.013731 -7.000350 -6.999905 -1.023599 -0.958378 -0.863858 -0.815329 -0.812702 -0.788055 -0.771076 -0.740145 -0.700860 -0.692650 -0.688888 -0.679129 -0.671877 -0.641785 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0.75369 0.53478 0.88194 0.93383 0.79150 0.04514 0.12326 0.20749 1.17444 0.81415 0.75750 0.52608 0.88710 0.92815 0.77734 0.04256 0.09570 0.19094 0.49726 0.19580 0.50986 0.27113 0.51056 0.25639 0.50911 0.24441 0.51032 0.27018 0.50591 0.21509 0.51165 0.28043 0.50782 0.25873 0.50255 0.22454 0.51214 0.22309 0.51701 0.23765 0.51490 0.25348 0.51137 0.23067 0.51490 0.23604 0.51094 0.23322 0.51381 0.24822 0.51492 0.25283 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 C C C C H H H H H H H H H H H H H H H H H -0.078806 -0.220054 -0.230427 -0.440540 -0.055369 0.162858 0.536037 -0.748130 -0.738347 0.261934 -0.658068 -0.348715 -0.412169 0.218506 0.079715 -0.112425 -0.217495 0.198222 -0.249614 -0.319012 -0.367056 -0.260160 -0.193956 0.306939 0.219010 0.233051 0.246475 0.219504 0.278996 0.207918 0.233445 0.272913 0.264771 0.245347 0.231615 0.257963 0.249063 0.255840 0.237969 0.232252 0.00000 -1.85474858e+00 1.04960615e-01 1.24426303e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7143 0.2668 3.1626 5.6831 -134.8135 -136.6613 -141.8506 18.5300 3.1104 -16.1156 2.9617 1.1138 -4.0755 18.5300 3.1104 -16.1156 -23.6687 -21.9600 -126.3479 -27.7710 49.6024 -68.5010 -5.1277 -30.1242 -40.4541 5.2308 -6624.9724 -3394.8028 -1059.8392 515.7431 400.8180 291.8956 -326.3961 407.0286 -260.1208 -1735.0951 -1307.1774 -777.7029 -201.4020 189.2031 74.6470 0 -1414.7750986 4.869E-9 2.152E-5 2.2019343,0.8280908,-3.030025,13.7765835,2.3125389,-11.9815855 C01 [X(C18H17Cl1N2O2)] -1.8547486 0.1049606 1.244263 @ 0.000011985 0.000019770 0.000024700 -0.000069224 -0.000068098 0.000020712 0.000022684 0.000006735 0.000022685 -0.000079109 -0.000070718 -0.000006330 0.000083119 0.000018359 -0.000017586 0.000038256 -0.000021484 -0.000023592 0.000003740 0.000033684 0.000019529 -0.000016902 -0.000030290 -0.000007468 0.000015055 0.000004319 0.000009653 -0.000014981 -0.000008260 -0.000045447 0.000033105 0.000024044 0.000007420 -0.000012685 -0.000004623 -0.000008354 -0.000000235 -0.000007670 0.000002644 -0.000035593 0.000005366 -0.000020965 -0.000002563 -0.000003673 0.000000909 -0.000032655 -0.000016468 -0.000028255 -0.000004678 0.000010758 -0.000002104 0.000006746 0.000049193 0.000011965 0.000018294 0.000003129 0.000020137 0.000008829 0.000008480 -0.000014487 0.000004143 -0.000011502 -0.000007794 0.000006047 -0.000005869 0.000006749 -0.000003501 0.000005153 0.000012258 0.000018520 0.000052665 0.000015099 0.000008936 0.000003502 -0.000005758 -0.000003769 0.000003658 0.000006467 0.000000442 0.000003870 -0.000004474 0.000001611 -0.000011436 -0.000006035 -0.000008815 0.000014289 -0.000004484 0.000000826 -0.000003556 0.000000963 0.000008056 -0.000029495 0.000003940 -0.000014961 -0.000004013 -0.000017850 0.000000815 0.000000223 0.000004957 0.000001384 0.000013331 -0.000004492 0.000003449 0.000006520 0.000000682 -0.000004971 0.000003780 0.000000758 0.000006072 0.000002043 0.000018405 0.000002313 0.000002465 0.000006392 -0.000002868 0.000000221 0.000002988 0.000003081 0.000001599 0.000005462 311.6577999999998 AuxInfo=1/0/N:8,9,22,23,17,13,19,20,21,12,11,7,16,15,14,18,10,6,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:40ClOO1NN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s6;s6;s6;s3s4;s10;s7;s7;s5s11;s14;s1s12;s13;s2s15;s16s17;s15;s18;s20;s21s22;s4;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000176671 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H17ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.6577999999998 0 1 AuxInfo=1/0/N:8,9,22,23,17,13,19,20,21,12,11,7,16,15,14,18,10,6,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:40ClOO1NN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s6;s6;s6;s3s4;s10;s7;s7;s5s11;s14;s1s12;s13;s2s15;s16s17;s15;s18;s20;s21s22;s4;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23493.inp" -scrdir="/scratch/" chk=000176671-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000176671 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 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000048 0.097505 0.027133 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.345330e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1989.7872269250 272 632 272 86 86 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 0 311.6577999999998 AuxInfo=1/0/N:8,9,22,23,17,13,19,20,21,12,11,7,16,15,14,18,10,6,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:40ClOO1NN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s6;s6;s6;s3s4;s10;s7;s7;s5s11;s14;s1s12;s13;s2s15;s16s17;s15;s18;s20;s21s22;s4;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.816113 0.000000 5.671505 4.704132 0.000000 5.404763 5.960037 2.330798 0.000000 7.655629 1.483195 3.846892 4.831451 0.000000 5.332958 7.210164 2.914997 1.496093 6.155982 0.000000 4.119053 7.330692 3.069025 2.485890 6.536650 1.549683 0.000000 5.718851 8.380901 4.400989 2.443005 7.265442 1.554594 2.522805 0.000000 6.655942 7.645604 3.119618 2.487158 6.523093 1.549669 2.586004 2.535503 0.000000 5.598422 4.697925 1.263748 1.386529 3.617425 2.543515 3.098520 3.783136 3.111424 0.000000 6.285501 3.698477 2.470211 2.459608 2.452457 3.891837 4.513520 4.852399 4.484677 1.544289 0.000000 2.789539 7.078557 3.562733 2.904688 6.450198 2.553706 1.419112 3.166773 3.883502 3.407952 4.526291 0.000000 4.623503 8.104526 3.685921 3.721518 7.414152 2.603088 1.414929 3.524371 2.956915 4.113864 5.613387 2.436621 0.000000 6.365935 2.263895 2.908458 3.721538 1.348050 5.037262 5.310326 6.134715 5.614258 2.543226 1.504568 5.127471 6.262825 0.000000 5.527117 2.310078 3.345617 4.355551 2.324363 5.493967 5.358359 6.617423 6.250239 3.251985 2.669751 4.888791 6.212788 1.450456 0.000000 1.833574 7.627326 4.457072 4.259108 7.239099 3.847711 2.439634 4.424296 5.016884 4.549305 5.609871 1.402890 2.790209 5.931442 5.375122 0.000000 4.105205 8.593323 4.574937 4.863939 8.116986 3.897558 2.458107 4.696604 4.364935 5.112143 6.526092 2.815925 1.413289 6.942496 6.605252 2.411007 0.000000 6.620957 1.404023 4.432834 5.692306 2.324122 6.838146 6.691031 8.006845 7.466614 4.494546 3.750689 6.242526 7.435571 2.271998 1.419583 6.602025 7.742778 0.000000 2.800248 8.382870 4.928367 5.105098 8.052403 4.411035 2.862555 5.090055 5.250204 5.316294 6.544289 2.464167 2.458965 6.810939 6.238123 1.406978 1.412643 7.363554 0.000000 4.185518 3.640994 3.573843 4.368223 3.722894 5.266841 4.781539 6.312028 6.239159 3.540447 3.421073 4.028744 5.592596 2.656091 1.417366 4.250135 5.753696 2.452407 5.156002 0.000000 6.721789 2.510817 5.478280 6.811900 3.696817 7.845006 7.469597 9.014189 8.535640 5.665150 5.069510 6.873150 8.097880 3.633669 2.489584 6.962672 8.174584 1.405874 7.637466 2.898296 0.000000 4.269662 4.169706 4.770567 5.712333 4.679721 6.482143 5.774410 7.511532 7.454437 4.902906 4.795545 4.892181 6.403544 3.846660 2.420926 4.727571 6.275372 2.778860 5.483772 1.408111 2.479798 0.000000 5.643210 3.732233 5.587626 6.786218 4.665521 7.657522 7.038600 8.762821 8.499905 5.799941 5.463797 6.259938 7.608043 4.217977 2.810215 6.108867 7.481935 2.388954 6.760293 2.469622 1.411373 1.427338 0.000000 5.742922 6.209074 3.227583 1.022396 5.010631 2.164612 3.247684 2.475652 3.185122 2.081450 2.559472 3.439239 4.567211 3.952599 4.685194 4.816856 5.683772 6.010861 5.810044 4.753514 7.168241 6.114947 7.178639 0.000000 6.706608 8.575460 4.802678 2.711751 7.336758 2.203359 3.497151 1.106503 2.752872 4.046412 4.913672 4.167510 4.472471 6.326480 7.017517 5.478287 5.723367 8.368150 6.171594 6.903660 9.480703 8.184111 9.366758 2.470079 0.000000 5.094018 8.359661 4.774315 2.696891 7.322031 2.211722 2.767786 1.105319 3.510669 4.025541 4.908429 2.881267 3.936461 6.118666 6.463563 4.087592 4.891701 7.877803 4.977723 6.022876 8.813357 7.162262 8.464984 2.500667 1.801638 0.000000 5.994488 9.315901 5.094578 3.411905 8.237419 2.190393 2.762358 1.102510 2.799537 4.672864 5.863766 3.542637 3.373717 7.096485 7.501681 4.589268 4.472102 8.889695 5.010780 7.095964 9.837646 8.215681 9.504369 3.565978 1.787925 1.782279 0.000000 7.484724 7.770994 3.598902 2.685831 6.513951 2.179100 3.527876 2.771650 1.104219 3.348639 4.463512 4.704097 4.048234 5.735823 6.589579 5.941431 5.458835 7.768267 6.293337 6.762503 8.945219 8.060132 9.045133 3.115712 2.529274 3.776591 3.169140 0.000000 6.750873 7.065838 2.493533 2.783434 6.030018 2.196407 2.831422 3.503675 1.101674 2.889566 4.296336 4.098874 2.969638 5.212739 5.812941 5.098689 4.273910 6.918298 5.209519 5.891652 7.958052 7.053777 7.988875 3.654875 3.779352 4.371367 3.802748 1.791955 0.000000 6.983286 8.681029 4.058352 3.452466 7.598774 2.202169 2.885889 2.768497 1.104182 4.159888 5.569605 4.270075 2.848974 6.670797 7.219340 5.250475 4.206247 8.443362 5.264694 7.088218 9.449030 8.229884 9.323654 4.091776 3.058194 3.804477 2.578889 1.783396 1.799972 0.000000 6.077621 4.244477 3.319741 2.562845 3.099081 4.047627 4.698785 4.693330 4.906370 2.191673 1.108524 4.491795 5.957828 2.145832 3.051524 5.611316 6.844483 4.185439 6.715442 3.585073 5.425556 4.939623 5.703352 2.262723 4.714268 4.535047 5.765108 4.841227 4.940321 5.950772 0.000000 7.353583 3.948376 2.980223 2.955820 2.500074 4.329979 5.203712 5.230311 4.617672 2.167194 1.106444 5.423621 6.242337 2.126993 3.517329 6.576573 7.276103 4.356631 7.442690 4.450211 5.744052 5.789856 6.322662 2.954575 5.076403 5.433500 6.238880 4.355191 4.416712 5.720694 1.781520 0.000000 2.902337 6.714763 3.716390 2.623977 6.036294 2.745118 2.185978 3.125155 4.238739 3.210116 4.027081 1.094777 3.434884 4.694928 4.521044 2.169303 3.910546 5.915045 3.447841 3.722002 6.613774 4.695798 6.061984 2.871428 3.979847 2.571237 3.752776 4.859200 4.543069 4.784525 3.758625 4.962793 0.000000 5.716007 8.527277 3.915130 4.065926 7.755552 2.828325 2.180847 3.753824 2.579761 4.441477 5.984925 3.433902 1.093069 6.709084 6.822755 3.882866 2.165589 7.996821 3.438649 6.372035 8.733824 7.238268 8.363425 4.936194 4.539213 4.417238 3.474293 3.657052 2.522379 2.203377 6.435778 6.449920 4.349650 0.000000 4.968616 9.341256 5.325143 5.816153 8.917167 4.777622 3.447050 5.569511 4.984391 6.001029 7.443544 3.911145 2.176775 7.805603 7.451222 3.406162 1.095244 8.503595 2.168863 6.626248 8.868062 7.044829 8.169070 6.672638 6.558816 5.856660 5.214420 6.084558 4.803049 4.662476 7.839196 8.142403 5.005755 2.488495 0.000000 2.935498 8.983162 5.850321 6.159241 8.799433 5.504232 3.955890 6.141673 6.315566 6.296128 7.457317 3.452500 3.456016 7.583315 6.853441 2.181851 2.191524 7.871014 1.093419 5.672897 7.962283 5.742497 6.953472 6.847879 7.232723 5.970413 6.013570 7.370550 6.227027 6.285238 7.621728 8.391406 4.344954 4.347164 2.517242 0.000000 3.372786 4.506940 3.251204 3.630398 4.288643 4.396190 3.835693 5.349104 5.515461 3.088279 3.299271 2.973064 4.745354 3.028837 2.197117 3.292026 4.950479 3.454591 4.331705 1.093534 3.991459 2.177502 3.460945 4.025800 6.014555 5.008771 6.098184 6.094417 5.307367 6.305914 3.333827 4.394692 2.637359 5.594280 5.903752 4.951449 0.000000 7.747914 2.826636 6.386891 7.809908 4.228566 8.864401 8.516235 10.058113 9.481600 6.614841 5.938720 7.954923 9.100266 4.452700 3.480357 8.020003 9.158067 2.188580 8.641035 3.991148 1.092907 3.479736 2.198051 8.156827 10.491906 9.879583 10.889330 9.857825 8.852455 10.404352 6.324378 6.498701 7.704976 9.696002 9.801320 8.919339 5.084267 0.000000 3.538646 5.264005 5.326172 6.100742 5.720346 6.683522 5.771559 7.615113 7.747159 5.475739 5.562431 4.739161 6.310395 4.789871 3.417147 4.288214 5.972819 3.873466 4.993631 2.167100 3.459955 1.094835 2.184368 6.513476 8.391211 7.187083 8.220000 8.446442 7.414156 8.418505 5.618765 6.610276 4.628454 7.231512 6.713563 5.089670 2.501098 4.373007 0.000000 6.029532 4.655435 6.575011 7.794249 5.701933 8.591204 7.855496 9.678731 9.448966 6.843052 6.554927 7.013288 8.331912 5.310789 3.905487 6.679264 8.048829 3.388923 7.234030 3.450757 2.166536 2.182355 1.095483 8.197909 10.333923 9.344383 10.372576 10.045111 8.925475 10.225205 6.768509 7.417905 6.867663 9.115592 8.664617 7.269756 4.351039 2.526402 2.499553 0.000000 C18H17ClN2O2 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 0 311.6577999999998 AuxInfo=1/0/N:8,9,22,23,17,13,19,20,21,12,11,7,16,15,14,18,10,6,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.1/rA:40ClOO1NN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s6;s6;s6;s3s4;s10;s7;s7;s5s11;s14;s1s12;s13;s2s15;s16s17;s15;s18;s20;s21s22;s4;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3202853 0.1757611 0.1283147 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= 15576 NPrTT= 79139 LenC2= 13572 LenP2D= 42626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.16D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 268 268 268 268 268 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1414.35444679711 -1413.74557107348 0.608875723633 -1414.48189433344 -0.736323259957 -1414.66482066129 -0.182926327853 -1414.71555997633 -0.050739315042 -1414.77093845564 -0.055378479305 -1414.77397805414 -0.003039598505 -1414.77476265245 -0.000784598313 -1414.77492141280 -0.000158760346 -1414.77493431298 -0.000012900179 -1414.77510131815 -0.000167005167 -1414.77510062681 0.000000691332 -1414.77510191435 -0.000001287537 -1414.77510200539 -0.000000091040 -1414.77510208605 -0.000000080654 -1414.77510209612 -0.000000010074 -1414.77510209639 -0.000000000268 -1414.77510209639 -0.000000000004 -1414.77510209638 0.000000000010 -1414.77510210 19 1.408793656470e+03 -7.295908685057e+03 2.482552699566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447755. 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= 37128 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= 1.60D-14 1.00D-09 XBig12= 5.35D+02 1.07D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.85D+02 2.78D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 8.87D-01 9.73D-02. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 5.26D-04 2.24D-03. 91 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.05D-07 2.97D-05. 12 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.08D-11 2.98D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.63D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 586 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.150 -13.882 254.726 4.447 8.317 158.207 387.174 -5.776 514.443 -1.367 14.138 324.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4600.600S 2017-09-15T16:16:59.000+02:00 -100.70921 -18.83370 -18.74270 -14.05307 -14.04097 -10.01403 -9.97940 -9.97412 -9.96682 -9.95617 -9.93522 -9.93494 -9.92568 -9.92548 -9.92462 -9.92402 -9.92025 -9.91992 -9.91968 -9.91773 -9.91334 -9.91193 -9.89619 -9.18815 -7.01374 -7.00036 -6.99991 -1.02360 -0.95838 -0.86386 -0.81533 -0.81270 -0.78805 -0.77108 -0.74015 -0.70086 -0.69265 -0.68889 -0.67913 -0.67188 -0.64179 -0.58838 -0.57880 -0.56943 -0.55586 -0.55134 -0.52529 -0.51967 -0.48471 -0.47127 -0.46224 -0.45070 -0.44451 -0.43329 -0.41824 -0.41665 -0.41219 -0.40719 -0.39886 -0.39352 -0.39160 -0.38688 -0.37923 -0.36782 -0.36105 -0.35431 -0.34994 -0.34669 -0.33910 -0.33662 -0.32916 -0.32837 -0.31635 -0.31534 -0.31268 -0.30536 -0.29313 -0.27519 -0.27417 -0.25919 -0.24322 -0.23211 -0.22891 -0.22784 -0.21726 -0.20866 -0.07684 -0.05794 -0.05104 -0.03597 -0.03372 -0.02281 -0.00682 0.00656 0.03507 0.06894 0.07999 0.08252 0.09229 0.09545 0.09754 0.10460 0.10887 0.11347 0.11454 0.12563 0.13029 0.13346 0.13775 0.14089 0.14689 0.15316 0.15712 0.15992 0.16519 0.17622 0.17833 0.18617 0.19047 0.19537 0.20752 0.21498 0.21712 0.22148 0.23056 0.23321 0.23725 0.24396 0.25196 0.25384 0.26450 0.27380 0.27680 0.28128 0.28508 0.29509 0.30664 0.31190 0.31812 0.32527 0.32794 0.33505 0.34056 0.34988 0.35098 0.35469 0.35624 0.36177 0.36942 0.37026 0.37564 0.38360 0.38646 0.39045 0.39360 0.39672 0.39973 0.40519 0.40744 0.41332 0.41992 0.42818 0.43737 0.45028 0.45250 0.45459 0.46205 0.46747 0.48131 0.48784 0.50209 0.50683 0.51075 0.51642 0.52356 0.53703 0.54034 0.56424 0.57032 0.57591 0.59635 0.60041 0.60601 0.61121 0.62343 0.62581 0.63358 0.64083 0.65484 0.67262 0.68769 0.69472 0.70161 0.71456 0.74166 0.74383 0.75565 0.76625 0.78234 0.78913 0.82483 0.83003 0.84837 0.86518 0.86955 0.89170 0.91342 0.91553 0.92725 0.93489 0.94463 0.96453 0.97813 0.98292 0.99154 1.01209 1.01950 1.03433 1.04454 1.05359 1.06898 1.07906 1.09421 1.11074 1.12045 1.13484 1.13648 1.14781 1.15615 1.17404 1.18320 1.21698 1.23486 1.23788 1.27337 1.33217 1.35850 1.35928 1.39039 1.43458 1.46658 1.48877 1.51574 1.74225 1.77915 5.88486 5.90619 5.90859 8.81146 22.28239 22.31949 22.46391 22.50928 22.52534 22.53977 22.55317 22.58261 22.58911 22.62013 22.63712 22.64731 22.67071 22.67690 22.69115 22.70333 22.77170 22.77897 31.48305 31.50673 41.51424 41.58862 217.71362 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 C C C C H H H H H H H H H H H H H H H H H -0.078798 -0.220039 -0.230498 -0.440596 -0.055378 0.162611 0.536318 -0.748107 -0.738358 0.262110 -0.657996 -0.348648 -0.412242 0.218529 0.079667 -0.112578 -0.217470 0.198214 -0.249611 -0.319003 -0.367168 -0.260226 -0.193874 0.306950 0.219015 0.233054 0.246491 0.219506 0.279003 0.207926 0.233439 0.272904 0.264733 0.245351 0.231607 0.257957 0.249074 0.255871 0.238033 0.232224 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O N N C C C C C C C C C C C C C C C C C C -0.078798 -0.220039 -0.230498 -0.133646 -0.055378 0.162611 0.536318 -0.049546 -0.031923 0.262110 -0.151652 -0.083915 -0.166891 0.218529 0.079667 -0.112578 0.014137 0.198214 0.008346 -0.069929 -0.111297 -0.022192 0.038350 0.00000 2.01089194e+00 9.48303997e-03 -9.77291119e-01 2.24150443e+02 -1.38822033e+01 2.54725571e+02 4.44674032e+00 8.31708101e+00 1.58207073e+02 -3.5835 -0.0001 0.0006 0.0014 5.0271 7.7749 20.9495 24.0992 33.2341 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 20.8621 24.0197 33.1822 38.3442 57.6270 82.3256 128.0620 139.1429 158.5669 182.4880 187.1353 213.0373 221.6655 239.9903 248.7569 274.4221 293.3766 307.4585 331.4176 339.9017 344.4808 393.5174 406.5077 423.0288 442.2788 448.1395 487.9088 496.7602 518.1503 545.6224 546.3394 574.5917 589.9363 609.0837 617.7381 656.3913 693.5246 703.3068 740.0271 747.9958 758.3061 761.8235 785.5815 789.0294 808.2161 854.5402 860.3655 888.3576 897.2279 905.0921 911.1504 932.6882 941.1106 947.5353 976.2699 979.3912 985.5233 986.8726 1008.4573 1012.6686 1071.4444 1074.0246 1084.3172 1119.1721 1127.7015 1157.9967 1160.2926 1181.0703 1184.5398 1191.3669 1200.1156 1227.3171 1245.2440 1271.3332 1289.3669 1317.9328 1373.8842 1376.3156 1377.5638 1395.0375 1405.7625 1414.2085 1417.0095 1433.6557 1454.9993 1464.5738 1466.5338 1474.3944 1474.6051 1479.6630 1486.7370 1494.9002 1574.7786 1600.2155 1609.1586 1618.1185 1628.9509 2979.4147 2979.7032 2995.4395 3046.2562 3073.8061 3086.9602 3100.1562 3113.9604 3139.4350 3142.1034 3147.7630 3156.1098 3169.4400 3173.9367 3179.3188 3182.8769 3529.5340 5.4185 6.1480 6.4276 7.8753 5.7843 7.7964 3.8123 4.2395 6.0644 3.5883 4.4495 4.9364 5.5027 1.7876 1.7787 2.3342 1.5705 1.8796 3.2003 5.6605 5.8388 6.7501 3.1078 3.0144 4.0997 3.4115 2.6500 2.5119 2.2022 3.8952 4.5351 4.7220 4.4574 3.8829 4.7603 6.7323 3.0511 3.1612 5.3179 4.8970 1.4546 5.1199 3.9344 1.5287 7.2801 3.6565 1.7855 2.1794 1.7213 1.7741 2.2823 1.4633 2.2991 1.4294 2.0213 1.6790 3.6227 1.4287 2.1256 1.3472 3.4352 3.1383 1.6104 1.9147 1.6258 1.6922 1.4785 1.5827 1.2633 2.1347 1.9187 2.3649 2.7318 1.5076 1.3768 1.6884 8.1022 1.7171 1.8041 1.2200 3.5468 4.4994 2.7208 1.1126 1.5681 1.6192 1.2103 1.6271 1.8576 4.9321 1.1358 1.0696 6.5853 7.5012 6.9315 7.7675 6.8344 1.0409 1.0577 1.0359 1.0968 1.1001 1.0994 1.0986 1.1009 1.0866 1.0876 1.0912 1.0907 1.0922 1.0962 1.0983 1.0984 1.0778 0.0014 0.0021 0.0042 0.0068 0.0113 0.0311 0.0368 0.0484 0.0898 0.0704 0.0918 0.1320 0.1593 0.0607 0.0649 0.1036 0.0796 0.1047 0.2071 0.3853 0.4082 0.6159 0.3026 0.3178 0.4725 0.4037 0.3717 0.3652 0.3484 0.6832 0.7976 0.9185 0.9140 0.8487 1.0703 1.7090 0.8646 0.9213 1.7159 1.6143 0.4928 1.7507 1.4306 0.5608 2.8018 1.5732 0.7787 1.0133 0.8164 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