Gaussian 09 GINC-KIMIK2031 CBGUSER 000293581 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.5941999999999 0 1 AuxInfo=1/0/N:11,7,12,13,5,9,10,16,15,6,8,14,1,4,3,2/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s8;s7;s9;s10s12;s2s3s4;s4;s1s15;s5;s5;s7;s7;s9;s10;s11;s11;s11;s3;s12;s13;s15;s15;s4;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7325.inp" -scrdir="/scratch/" chk=000293581.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293581 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 35 16 14 14 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 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 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 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 11 12 12 13 15 15 15 16 16 16 14 8 14 26 14 15 31 6 7 17 18 8 9 11 19 20 10 12 21 13 22 23 24 25 13 27 28 16 29 30 32 33 1.793 1.22 1.4348 1.4133 1.0252 1.4291 1.4827 1.0225 1.5046 1.5379 1.109 1.1103 1.4201 1.4001 1.5254 1.1089 1.1076 1.4048 1.3974 1.0901 1.3952 1.0961 1.0953 1.0965 1.0967 1.3967 1.0874 1.0896 1.5268 1.1212 1.1153 1.106 1.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 14 14 15 6 6 6 7 7 17 5 5 8 5 5 5 11 11 19 3 3 6 6 6 12 8 8 13 7 7 7 23 23 24 9 9 13 10 10 12 2 2 3 4 4 4 16 16 29 1 1 1 15 15 32 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 26 26 15 31 31 7 17 18 17 18 18 8 9 9 11 19 20 19 20 20 6 10 10 12 21 21 13 22 22 23 24 25 24 25 25 13 27 27 12 28 28 3 4 4 16 29 30 29 30 30 15 32 33 32 33 33 124.9713 115.3731 118.7652 116.1804 118.7261 113.5359 111.2323 111.0315 110.1605 110.5108 109.4884 104.1888 122.5101 119.0034 118.4852 111.7612 109.3088 110.2417 109.9834 110.1371 105.2011 118.2557 121.4962 120.2337 121.2426 119.352 119.4053 119.9196 120.371 119.7088 112.0159 111.6794 111.0682 107.3387 107.3202 107.1607 119.7112 120.0331 120.2557 120.4031 119.458 120.1389 124.8334 121.4861 113.6312 113.1537 108.8563 107.3129 109.2129 110.982 107.1215 109.1208 107.8124 107.7506 111.7947 112.0505 108.1446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 26 26 8 8 26 26 15 15 31 31 14 14 14 31 31 31 7 7 17 17 18 18 6 6 6 17 17 17 18 18 18 5 5 9 9 5 5 8 8 5 5 5 19 19 19 20 20 20 3 3 6 6 6 6 21 21 8 8 22 22 9 9 27 27 4 4 4 29 29 29 30 30 30 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 6 10 6 10 2 4 2 4 2 3 2 3 16 29 30 16 29 30 8 9 8 9 8 9 11 19 20 11 19 20 11 19 20 3 10 3 10 12 21 12 21 23 24 25 23 24 25 23 24 25 13 22 13 22 13 27 13 27 12 28 12 28 10 28 10 28 1 32 33 1 32 33 1 32 33 -170.7721 10.6071 -1.7562 179.623 -4.3644 173.1059 -173.0383 4.4319 -12.334 170.1009 -153.3096 29.1253 -80.1541 41.4641 157.0787 62.814 -175.5678 -59.9532 -84.7769 94.7968 38.7352 -141.6911 153.6278 -26.7985 176.3408 -61.6697 53.5015 52.5321 174.5215 -70.3073 -61.673 60.3165 175.4877 1.7613 -179.5998 -177.8145 0.8244 179.8537 -0.1005 -0.5552 179.4906 -60.6743 59.7681 179.3323 177.7247 -61.8328 57.7313 62.2246 -177.333 -57.7688 178.031 -2.2407 -0.563 179.1653 0.0198 -179.8889 179.9739 0.0653 0.0149 -179.9786 -179.7152 0.2913 0.2587 -179.7479 -179.8328 0.1606 -62.636 178.1997 56.6105 175.9464 56.7821 -64.8071 58.071 -61.0933 177.3175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 8021 LenP2D= 25765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.87D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00270 0.00347 0.00431 0.00530 0.00716 0.00819 0.01229 0.01380 0.01486 0.01735 0.01916 0.02088 0.02106 0.02126 0.02131 0.02146 0.02192 0.02322 0.03508 0.03978 0.04215 0.04832 0.04886 0.05330 0.05471 0.05509 0.05545 0.05653 0.05827 0.08381 0.09446 0.09537 0.12237 0.12881 0.13193 0.15739 0.15909 0.15982 0.15997 0.16000 0.16001 0.16001 0.16009 0.16011 0.16035 0.16168 0.20895 0.21664 0.21989 0.22015 0.22087 0.22457 0.22650 0.23108 0.24005 0.24521 0.25085 0.25377 0.27099 0.29066 0.29953 0.30418 0.31643 0.32070 0.32487 0.32617 0.32709 0.32730 0.32856 0.32903 0.33043 0.34005 0.34081 0.34138 0.34314 0.34721 0.34834 0.34969 0.35357 0.37373 0.40668 0.41419 0.41540 0.43427 0.43646 0.44067 0.44345 0.45762 0.46140 0.50443 0.57887 0.87493 RFO step: Lambda=-1.22624614D-07. 1 2 3 0.00140771 0.00000156 0.00000000 0.00000489 0.00000474 0.00000474 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 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 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 3.60175 2.39851 2.69396 2.64958 1.92943 2.64841 2.76206 1.93099 2.88103 2.94313 2.10329 2.09063 2.70792 2.67289 2.91638 2.09134 2.09467 2.68361 2.66884 2.07346 2.66495 2.06242 2.09209 2.09045 2.08806 2.66878 2.06950 2.07079 2.88819 2.09217 2.09128 2.07880 2.07735 2.24068 2.00550 2.03675 2.10820 2.12623 2.04327 1.98082 1.95126 1.90168 1.90480 1.88702 1.83120 2.13182 2.08759 2.06335 1.96334 1.89075 1.92186 1.91947 1.91904 1.84550 2.05216 2.13171 2.09929 2.12721 2.06631 2.08966 2.09217 2.07628 2.11473 1.94435 1.93790 1.94213 1.87600 1.87964 1.88082 2.07767 2.09976 2.10575 2.10665 2.07840 2.09813 2.18295 2.12698 1.97325 1.97235 1.85714 1.93247 1.89694 1.91492 1.88704 1.91724 1.83186 1.83462 1.95925 1.96506 1.94654 3.11471 -0.03292 -0.05222 3.08333 0.01942 -3.12579 -3.09645 0.04152 -0.01338 3.13170 -3.03923 0.10585 -1.99150 0.08896 2.13551 1.03967 3.12013 -1.11650 -1.37141 1.73828 0.79236 -2.38114 2.80830 -0.36519 3.12362 -1.03403 0.97647 0.93479 3.06034 -1.21235 -1.04783 1.07771 3.08821 -0.04083 3.10668 3.13224 -0.00344 -3.10390 0.03759 0.00704 -3.13465 -1.06228 1.02809 3.12307 3.11176 -1.08106 1.01392 1.08644 -3.10637 -1.01140 -3.13809 0.00287 -0.00269 3.13827 -0.00438 3.14154 3.13731 0.00005 0.00548 -3.13977 -3.13546 0.00247 -0.00201 -3.13990 3.13523 -0.00266 -1.09309 -3.12421 0.94501 3.13278 1.10166 -1.11230 1.07274 -0.95839 3.11084 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00008 -0.00001 0.00000 0.00004 0.00003 0.00002 -0.00001 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00004 0.00000 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00008 -0.00004 -0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00005 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00007 0.00002 0.00005 -0.00001 0.00012 0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00008 -0.00008 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00011 -0.00007 0.00009 0.00000 -0.00002 0.00007 -0.00006 0.00004 -0.00003 0.00000 0.00006 -0.00002 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00019 -0.00020 -0.00007 -0.00001 0.00006 0.00003 -0.00001 0.00000 0.00001 0.00012 -0.00004 -0.00008 -0.00034 -0.00051 -0.00028 -0.00046 -0.00023 -0.00026 -0.00029 -0.00032 -0.00028 -0.00025 -0.00023 -0.00020 0.00130 0.00126 0.00114 0.00125 0.00121 0.00109 -0.00011 0.00006 -0.00012 0.00004 -0.00015 0.00002 -0.00002 0.00000 -0.00001 -0.00007 -0.00005 -0.00006 -0.00002 0.00000 -0.00001 -0.00002 0.00015 -0.00018 -0.00001 -0.00012 -0.00006 0.00004 0.00010 -0.00012 -0.00008 -0.00009 -0.00013 -0.00010 -0.00010 -0.00017 -0.00013 -0.00014 0.00014 0.00044 -0.00004 0.00026 -0.00002 -0.00001 -0.00008 -0.00007 0.00006 0.00009 -0.00024 -0.00022 -0.00003 -0.00006 -0.00004 -0.00007 -0.00049 -0.00055 -0.00051 -0.00035 -0.00041 -0.00037 -0.00041 -0.00047 -0.00043 0.00012 0.00000 -0.00006 -0.00003 0.00001 0.00003 0.00003 0.00004 0.00006 0.00008 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00003 0.00002 0.00003 0.00003 0.00002 0.00001 -0.00010 0.00009 -0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00004 0.00000 0.00014 -0.00004 0.00005 -0.00004 -0.00006 0.00009 0.00001 0.00004 -0.00003 -0.00002 0.00011 -0.00002 -0.00013 -0.00003 -0.00002 0.00007 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00003 0.00004 0.00001 -0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00005 0.00002 0.00003 -0.00010 0.00005 0.00011 0.00010 -0.00001 -0.00007 -0.00008 -0.00003 0.00097 0.00131 0.00098 0.00133 -0.00268 -0.00197 -0.00270 -0.00198 -0.00019 -0.00088 -0.00213 -0.00282 -0.00049 -0.00044 -0.00034 0.00136 0.00140 0.00151 -0.00023 -0.00040 -0.00030 -0.00047 -0.00029 -0.00045 -0.00028 -0.00025 -0.00024 -0.00027 -0.00024 -0.00024 -0.00030 -0.00027 -0.00026 0.00012 -0.00021 0.00028 -0.00005 0.00003 0.00005 -0.00013 -0.00010 -0.00055 -0.00050 -0.00051 -0.00058 -0.00053 -0.00055 -0.00064 -0.00059 -0.00061 -0.00015 -0.00010 0.00020 0.00025 0.00015 0.00009 0.00013 0.00007 -0.00018 -0.00021 -0.00023 -0.00026 0.00000 0.00003 0.00006 0.00010 0.00065 0.00050 0.00066 0.00059 0.00044 0.00060 0.00056 0.00041 0.00057 0.00008 -0.00007 -0.00004 0.00003 0.00000 0.00015 0.00005 0.00001 0.00008 0.00007 0.00003 -0.00001 0.00004 0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00002 0.00005 -0.00001 0.00004 0.00004 0.00004 0.00005 0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00010 0.00002 0.00006 -0.00011 0.00014 -0.00005 -0.00008 0.00016 -0.00005 0.00008 -0.00006 -0.00002 0.00017 -0.00004 -0.00020 -0.00003 -0.00002 0.00010 0.00005 -0.00006 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00005 0.00005 0.00003 -0.00004 0.00002 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00001 0.00013 -0.00014 -0.00005 0.00002 -0.00004 0.00008 0.00010 0.00010 0.00000 0.00005 -0.00012 -0.00011 0.00063 0.00080 0.00070 0.00087 -0.00291 -0.00223 -0.00298 -0.00230 -0.00047 -0.00113 -0.00236 -0.00302 0.00081 0.00082 0.00081 0.00261 0.00261 0.00260 -0.00034 -0.00034 -0.00043 -0.00042 -0.00044 -0.00043 -0.00030 -0.00025 -0.00025 -0.00034 -0.00029 -0.00029 -0.00032 -0.00027 -0.00027 0.00010 -0.00006 0.00010 -0.00007 -0.00009 -0.00001 -0.00008 0.00000 -0.00066 -0.00058 -0.00060 -0.00071 -0.00063 -0.00065 -0.00081 -0.00073 -0.00075 -0.00001 0.00034 0.00016 0.00051 0.00013 0.00008 0.00005 0.00000 -0.00011 -0.00012 -0.00047 -0.00048 -0.00003 -0.00002 0.00002 0.00003 0.00016 -0.00005 0.00015 0.00025 0.00003 0.00023 0.00016 -0.00006 0.00014 3.60183 2.39844 2.69391 2.64960 1.92943 2.64856 2.76211 1.93099 2.88111 2.94319 2.10331 2.09062 2.70796 2.67294 2.91639 2.09132 2.09466 2.68362 2.66890 2.07348 2.66501 2.06241 2.09213 2.09050 2.08810 2.66883 2.06953 2.07081 2.88817 2.09218 2.09126 2.07879 2.07735 2.24067 2.00547 2.03679 2.10830 2.12625 2.04333 1.98071 1.95140 1.90163 1.90472 1.88717 1.83115 2.13190 2.08753 2.06333 1.96351 1.89072 1.92166 1.91944 1.91902 1.84560 2.05221 2.13165 2.09931 2.12723 2.06629 2.08967 2.09218 2.07633 2.11467 1.94440 1.93794 1.94209 1.87603 1.87959 1.88081 2.07766 2.09977 2.10575 2.10664 2.07840 2.09814 2.18293 2.12701 1.97324 1.97247 1.85700 1.93242 1.89696 1.91488 1.88712 1.91734 1.83196 1.83462 1.95930 1.96495 1.94644 3.11534 -0.03212 -0.05152 3.08421 0.01651 -3.12802 -3.09943 0.03922 -0.01386 3.13057 -3.04159 0.10283 -1.99069 0.08978 2.13632 1.04228 3.12274 -1.11390 -1.37176 1.73794 0.79193 -2.38156 2.80786 -0.36563 3.12332 -1.03428 0.97622 0.93445 3.06005 -1.21264 -1.04815 1.07744 3.08793 -0.04073 3.10662 3.13234 -0.00350 -3.10399 0.03759 0.00696 -3.13465 -1.06294 1.02751 3.12247 3.11105 -1.08169 1.01327 1.08563 -3.10710 -1.01214 -3.13810 0.00321 -0.00253 3.13878 -0.00425 -3.14156 3.13736 0.00005 0.00537 -3.13989 -3.13594 0.00199 -0.00204 -3.13992 3.13525 -0.00263 -1.09293 -3.12427 0.94516 3.13303 1.10169 -1.11207 1.07289 -0.95845 3.11098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000019 0.008816 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.676811e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 11 12 12 13 15 15 15 16 16 16 14 8 14 26 14 15 31 6 7 17 18 8 9 11 19 20 10 12 21 13 22 23 24 25 13 27 28 16 29 30 32 33 1.906 1.2692 1.4256 1.4021 1.021 1.4015 1.4616 1.0218 1.5246 1.5574 1.113 1.1063 1.433 1.4144 1.5433 1.1067 1.1085 1.4201 1.4123 1.0972 1.4102 1.0914 1.1071 1.1062 1.105 1.4123 1.0951 1.0958 1.5284 1.1071 1.1067 1.1001 1.0993 -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 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 8 8 14 14 14 15 6 6 6 7 7 17 5 5 8 5 5 5 11 11 19 3 3 6 6 6 12 8 8 13 7 7 7 23 23 24 9 9 13 10 10 12 2 2 3 4 4 4 16 16 29 1 1 1 15 15 32 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 26 26 15 31 31 7 17 18 17 18 18 8 9 9 11 19 20 19 20 20 6 10 10 12 21 21 13 22 22 23 24 25 24 25 25 13 27 27 12 28 28 3 4 4 16 29 30 29 30 30 15 32 33 32 33 33 128.3814 114.9067 116.6973 120.7908 121.8239 117.0706 113.4927 111.7989 108.9582 109.137 108.118 104.92 122.1445 119.61 118.2212 112.4912 108.3321 110.1144 109.9772 109.953 105.7391 117.5803 122.1381 120.2807 121.8803 118.3911 119.7286 119.8726 118.9623 121.1651 111.4028 111.0337 111.276 107.487 107.6956 107.7629 119.0416 120.3073 120.6506 120.7021 119.0834 120.2141 125.0739 121.8669 113.059 113.007 106.4065 110.7223 108.6867 109.7166 108.1194 109.8498 104.9577 105.1161 112.2569 112.5899 111.5288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 26 26 8 8 26 26 15 15 31 31 14 14 14 31 31 31 7 7 17 17 18 18 6 6 6 17 17 17 18 18 18 5 5 9 9 5 5 8 8 5 5 5 19 19 19 20 20 20 3 3 6 6 6 6 21 21 8 8 22 22 9 9 27 27 4 4 4 29 29 29 30 30 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 6 10 6 10 2 4 2 4 2 3 2 3 16 29 30 16 29 30 8 9 8 9 8 9 11 19 20 11 19 20 11 19 20 3 10 3 10 12 21 12 21 23 24 25 23 24 25 23 24 25 13 22 13 22 13 27 13 27 12 28 12 28 10 28 10 28 1 32 33 1 32 33 1 32 178.4596 -1.8862 -2.9921 176.6621 1.1127 -179.0948 -177.4135 2.379 -0.7669 179.4331 -174.1351 6.0649 -114.1044 5.097 122.356 59.5688 178.7701 -63.9709 -78.5763 99.5961 45.3986 -136.4291 160.9036 -20.924 178.97 -59.2453 55.9478 53.5597 175.3444 -69.4625 -60.0364 61.7482 176.9413 -2.3393 177.9997 179.464 -0.1969 -177.8405 2.1539 0.4032 -179.6023 -60.864 58.9052 178.9386 178.2907 -61.9401 58.0933 62.2487 -177.9821 -57.9487 -179.7994 0.1645 -0.1544 179.8096 -0.2512 -180.0027 179.7544 0.0029 0.3142 -179.8956 -179.6489 0.1413 -0.1152 -179.903 179.6354 -0.1524 -62.6294 -179.0042 54.1453 179.4951 63.1203 -63.7302 61.4632 -54.9116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.5941999999999 AuxInfo=1/0/N:11,7,12,13,5,9,10,16,15,6,8,14,1,4,3,2/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s8;s7;s9;s10s12;s2s3s4;s4;s1s15;s5;s5;s7;s7;s9;s10;s11;s11;s11;s3;s12;s13;s15;s15;s4;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.624384 0.000000 4.858575 2.335788 0.000000 3.143214 2.313432 2.378867 0.000000 7.076966 5.164861 2.908295 4.947861 0.000000 7.100792 4.338615 2.450438 4.802709 1.504609 0.000000 6.712465 5.705872 3.437923 5.249637 1.537891 2.510962 0.000000 6.143423 2.938933 1.434788 3.747093 2.564652 1.420141 3.340081 0.000000 8.360076 5.276954 3.725201 6.094535 2.503411 1.400128 3.370151 2.423592 0.000000 6.703358 2.799659 2.477512 4.398364 3.844972 2.449343 4.578732 1.404783 2.795359 0.000000 7.058282 6.793285 4.495644 5.871547 2.535978 3.866888 1.525351 4.680739 4.721952 6.000221 0.000000 8.776653 5.202705 4.236863 6.514221 3.801439 2.437722 4.595531 2.802733 1.397360 2.422727 6.026592 0.000000 8.031010 4.127112 3.747009 5.786297 4.319900 2.815840 5.086883 2.423863 2.416190 1.395182 6.565934 1.396690 0.000000 4.092970 1.220039 1.413347 1.429064 4.304259 3.778366 4.768319 2.526016 4.944380 2.986999 5.719922 5.195255 4.380299 0.000000 2.709133 2.747536 3.723282 1.482706 6.416499 6.169075 6.663668 4.988786 7.397562 5.363002 7.265583 7.654358 6.749353 2.471909 0.000000 1.792998 3.342003 4.381822 2.511931 7.070160 6.769110 7.032589 5.568357 7.944976 5.828754 7.668269 8.128313 7.172889 3.219166 1.526804 0.000000 6.626420 4.889358 2.651574 4.321668 1.109041 2.165995 2.188675 2.771036 3.350293 4.132972 2.739629 4.539230 4.845085 3.910621 5.801333 6.620398 0.000000 8.145992 6.126125 3.937167 5.949864 1.110333 2.155980 2.176533 3.432595 2.625361 4.577262 2.795551 4.005070 4.797860 5.313043 7.424286 8.147214 1.751140 0.000000 7.479183 6.311460 4.166084 6.139715 2.173177 2.769303 1.108942 3.754979 3.183141 4.784859 2.170852 4.345064 5.022416 5.504868 7.516960 7.773655 3.097925 2.506307 0.000000 5.729842 5.037796 2.912058 4.542026 2.184148 2.719223 1.107584 3.075462 3.743132 4.259872 2.171793 4.759196 4.967435 4.100277 5.875051 6.084663 2.601158 3.097630 1.760855 0.000000 9.162872 6.318102 4.602030 6.956886 2.688969 2.155182 3.449941 3.413776 1.090057 3.885383 4.611835 2.153271 3.401005 5.898160 8.316682 8.877077 3.639010 2.386034 3.070732 4.085211 0.000000 6.288713 2.070434 2.723104 4.087031 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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 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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74381 1.22407 0.97351 1.01258 1.07877 0.92295 1.80268 1.78442 1.80165 0.22762 0.22860 0.22763 0.91928 0.69281 0.90687 0.96824 0.55750 0.95437 1.13241 0.85929 0.96700 0.83835 1.29606 1.05648 1.07413 0.42727 0.21471 0.39125 1.15910 0.83118 0.81587 0.75893 0.95852 0.99063 1.17424 0.14427 0.19727 0.46834 1.15924 0.83109 0.82675 0.73888 0.92683 0.95934 1.19620 0.12131 0.13490 0.49620 1.17424 0.81414 0.72027 0.69156 0.92579 0.87494 0.88441 0.28396 0.07463 0.13648 1.17431 0.81390 0.75054 0.36998 0.91598 0.89126 0.80748 -0.14315 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1.524577 0.000000 6.523959 5.619267 3.401954 4.984700 1.557436 2.577400 0.000000 6.591741 3.017672 1.425581 3.719828 2.588912 1.432968 3.358766 0.000000 8.728224 5.391986 3.731915 6.069541 2.540846 1.414434 3.496846 2.443544 0.000000 7.422598 2.911809 2.490553 4.428845 3.885519 2.474327 4.619930 1.420103 2.817962 0.000000 6.604368 6.771357 4.531654 5.674525 2.578034 3.945630 1.543284 4.744560 4.833274 6.079103 0.000000 9.377276 5.346472 4.263704 6.536973 3.855019 2.470877 4.720602 2.838669 1.412292 2.452948 6.146054 0.000000 8.784103 4.263075 3.768847 5.827514 4.368825 2.845096 5.170104 2.449572 2.434233 1.410232 6.665969 1.412256 0.000000 4.508781 1.269236 1.402095 1.401478 4.287665 3.790957 4.621713 2.545630 4.981888 3.053558 5.642984 5.270357 4.461140 0.000000 2.819019 2.825411 3.709996 1.461619 6.312841 6.152018 6.380667 5.013459 7.424204 5.483531 7.004813 7.758843 6.891724 2.489512 0.000000 1.905966 3.865447 4.636484 2.493679 7.029186 6.991048 6.762279 5.930899 8.274357 6.436961 7.255808 8.652446 7.819773 3.538401 1.528365 0.000000 6.428238 5.049244 2.711247 4.323243 1.113011 2.196223 2.191105 2.840937 3.372557 4.215200 2.769703 4.592833 4.917119 3.981217 5.766929 6.576339 0.000000 7.980686 6.245369 3.948023 5.902482 1.106314 2.155037 2.172824 3.459714 2.621925 4.617682 2.801859 4.027062 4.833038 5.338094 7.363570 8.105687 1.759770 0.000000 7.370160 6.151046 4.080781 5.820255 2.175911 2.805857 1.106687 3.723230 3.315495 4.773809 2.184835 4.460813 5.069810 5.299886 7.188859 7.507811 3.092879 2.494785 0.000000 5.622948 4.864395 2.852195 4.173074 2.200371 2.809369 1.108451 3.101076 3.908022 4.318264 2.185842 4.931286 5.087406 3.874012 5.501810 5.768906 2.593692 3.095993 1.766049 0.000000 9.414934 6.432089 4.605210 6.914100 2.713786 2.163425 3.600084 3.434415 1.097229 3.915176 4.726245 2.176087 3.430039 5.926512 8.314283 9.124203 3.625462 2.349566 3.270291 4.271211 0.000000 7.139357 2.169208 2.718673 4.131339 4.756260 3.455638 5.389265 2.169984 3.909242 1.091387 6.807686 3.447255 2.184691 2.737673 4.947398 5.921304 4.938529 5.576755 5.617823 4.911493 5.006425 0.000000 5.947171 6.593510 4.392551 5.188826 2.855867 4.270495 2.203258 4.882209 5.344414 6.284085 1.107087 6.648238 7.036175 5.379883 6.467657 6.754269 2.593477 3.192801 3.113649 2.560475 5.344625 6.914683 0.000000 7.634623 7.598077 5.278574 6.597246 2.834418 4.264022 2.197942 5.298945 4.918702 6.603578 1.106221 6.298384 7.017911 6.489533 7.963950 8.300732 3.097256 2.606384 2.551987 3.110906 4.571937 7.433125 1.784762 0.000000 6.602613 7.280638 5.192112 6.117635 3.541927 4.769190 2.200045 5.466471 5.612080 6.741445 1.104956 6.856898 7.337932 6.178628 7.349205 7.374370 3.799703 3.807781 2.530437 2.530034 5.508171 7.414151 1.786121 1.786187 0.000000 4.916527 3.242387 1.021013 2.439520 2.416194 2.543046 2.828041 2.073819 3.950041 3.368136 3.719235 4.765500 4.522608 2.072358 3.900921 4.723940 1.983372 3.465954 3.709248 2.363208 4.639637 3.721023 3.444425 4.483355 4.427675 0.000000 10.459925 6.358673 5.358713 7.628510 4.721010 3.458666 5.550983 3.933790 2.180569 3.447020 6.923285 1.095135 2.184198 6.349180 8.834778 9.721654 5.512924 4.703604 5.149400 5.855368 2.509056 4.357030 7.504690 6.956947 7.609270 5.840250 0.000000 9.499160 4.675667 4.652402 6.524710 5.464584 3.940880 6.227336 3.437381 3.431973 2.166080 7.737373 2.180104 1.095814 5.126290 7.444048 8.370435 5.994864 5.907971 6.074349 6.091376 4.342012 2.507801 8.114848 8.096273 8.374558 5.487752 2.522013 0.000000 3.804757 2.296055 3.882757 2.067896 6.701487 6.287759 6.871698 5.000221 7.443378 5.177798 7.679830 7.574787 6.551152 2.497813 1.107131 2.155439 6.252213 7.756209 7.585969 5.987911 8.414273 4.458195 7.241684 8.620075 8.056511 4.332737 8.614181 6.958474 0.000000 3.001939 3.607670 4.350921 2.122662 6.809073 6.751734 6.995321 5.677847 8.047065 6.199819 7.481358 8.432776 7.600023 3.234611 1.106658 2.168370 6.113499 7.800690 7.889342 6.206804 8.901841 5.685388 6.812489 8.387469 7.885728 4.418369 9.509333 8.163462 1.792348 0.000000 2.863431 3.254515 2.527440 1.021833 4.490786 4.714964 4.498743 3.947592 6.105917 4.914202 4.954137 6.778057 6.261349 2.125695 2.130692 2.807285 3.862433 5.505581 5.433680 3.739889 6.829991 4.812803 4.354365 5.885709 5.378223 2.195818 7.871360 7.069358 2.983756 2.539061 0.000000 2.434161 4.580806 5.643683 3.452128 8.110600 8.030513 7.862016 6.914516 9.293347 7.311801 8.333914 9.601187 8.689969 4.452178 2.195364 1.100053 7.633261 9.185329 8.599320 6.864158 10.170356 6.693521 7.804713 9.379488 8.426743 5.777497 10.660366 9.161329 2.541601 2.505451 3.819416 0.000000 2.435957 3.732081 4.498449 2.756900 6.836641 6.718878 6.418410 5.666399 7.935010 6.103710 7.018972 8.260850 7.429588 3.486643 2.198885 1.099285 6.552360 7.933358 7.037843 5.356573 8.789218 5.605663 6.672439 8.094305 7.044444 4.670642 9.301763 7.954136 2.549988 3.103228 3.102551 1.818261 0.000000 0.6415814 0.2254399 0.1721356 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 7988 LenP2D= 25577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.36D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1110.98605368924 -1110.95176095823 0.034292731008 -1111.22093605904 -0.269175100802 -1111.20954500318 0.011391055862 -1111.32003228655 -0.110487283374 -1111.33963174131 -0.019599454766 -1111.34026955160 -0.000637810286 -1111.34041539819 -0.000145846587 -1111.34041954815 -0.000004149962 -1111.34047431042 -0.000054762270 -1111.34047432850 -0.000000018081 -1111.34047462258 -0.000000294079 -1111.34047475347 -0.000000130888 -1111.34047477433 -0.000000020858 -1111.34047477484 -0.000000000518 -1111.34047477492 -0.000000000080 -1111.34047477492 0.000000000006 -1111.34047477 17 1.107279894343e+03 -4.946850175433e+03 1.559592316961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.35044565e-02 -9.16502329e-01 2.67261307e-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 17 8 7 7 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 0.006247314 -0.035965214 -0.013259811 0.009075259 0.061960301 -0.011367938 -0.000201419 0.003090684 0.002953874 -0.001069265 0.009790949 -0.008594079 -0.001463322 -0.000377518 0.004943754 -0.000983053 -0.000627519 0.005983546 0.000113753 -0.002425066 -0.004420550 0.012398785 -0.009248454 0.000676765 -0.004635549 -0.000793483 -0.000157994 0.011103603 0.012622811 -0.003748828 0.000035627 -0.006097073 -0.004003138 -0.011331866 0.004185954 -0.003447310 -0.001859602 0.007335411 -0.001983538 -0.004159574 -0.067006746 0.016353692 -0.002281864 0.005945478 0.016649938 -0.001468901 0.035110762 0.001485557 0.001994493 -0.002516665 0.000404598 0.001324047 0.000602633 -0.002881014 0.000254910 0.000775507 0.001658152 0.000846326 0.000499293 0.000228656 -0.003073305 -0.003373238 0.001525577 -0.003204757 -0.004127949 0.000942108 0.005746607 0.000056722 0.004887546 -0.005521195 -0.001110579 0.003179665 0.001151470 -0.004058059 -0.004252040 0.003035729 0.004082950 -0.000581503 -0.005166120 0.002129509 -0.001156349 0.000030767 0.003904902 -0.001122276 -0.002240911 -0.010327034 -0.004147702 -0.001827536 0.002833763 -0.005832998 -0.002254516 -0.003165133 0.001903882 -0.001986065 -0.001664686 0.001951983 0.001370130 -0.002043214 0.005227775 0.067006746 0.011686703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1111.35317215192 -1111.35358733559 -0.000415183667 -1111.35358608326 0.000001252331 -1111.35358959446 -0.000003511203 -1111.35347569532 0.000113899138 -1111.35347523905 0.000000456271 -1111.35347603698 -0.000000797932 -1111.35347612461 -0.000000087626 -1111.35347615120 -0.000000026597 -1111.35347615222 -0.000000001020 -1111.35347615231 -0.000000000088 -1111.35347615233 -0.000000000019 -1111.35347615 12 1.106733039442e+03 -4.910450521136e+03 1.541679861850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.696450 -18.734604 -14.040981 -14.031588 -10.035041 -9.967681 -9.953017 -9.950368 -9.912797 -9.910384 -9.903718 -9.900274 -9.897765 -9.895616 -9.891813 -9.890864 -9.175125 -7.000558 -6.987639 -6.987091 -0.964882 -0.870109 -0.849706 -0.776903 -0.766395 -0.725633 -0.691936 -0.675598 -0.662025 -0.617370 -0.595433 -0.562719 -0.549709 -0.540306 -0.526362 -0.505701 -0.480729 -0.452704 -0.429398 -0.420241 -0.414467 -0.406332 -0.392627 -0.389581 -0.385038 -0.374553 -0.372710 -0.366341 -0.356255 -0.342909 -0.336117 -0.332871 -0.320742 -0.307895 -0.303775 -0.293427 -0.290254 -0.269804 -0.265787 -0.262549 -0.224120 -0.217220 -0.214723 -0.186798 -0.040393 -0.035059 -0.030354 0.014194 0.023129 0.077670 0.084903 0.093870 0.096104 0.103807 0.105618 0.113393 0.116580 0.128735 0.138201 0.140656 0.144290 0.148051 0.160930 0.164325 0.166899 0.173087 0.176801 0.180507 0.189270 0.194766 0.200500 0.214878 0.216868 0.234797 0.236212 0.239968 0.251494 0.260583 0.265637 0.273709 0.278246 0.285052 0.294520 0.298379 0.311036 0.313964 0.316429 0.320860 0.328652 0.341964 0.352414 0.363642 0.367040 0.371687 0.374360 0.382596 0.395421 0.398196 0.405092 0.417836 0.420063 0.432478 0.438740 0.446041 0.463908 0.471831 0.490186 0.515539 0.526236 0.539856 0.547673 0.562983 0.579695 0.593285 0.611641 0.621870 0.641060 0.646917 0.664545 0.668516 0.675709 0.699374 0.724234 0.730853 0.745652 0.789202 0.813037 0.822127 0.834860 0.848223 0.887432 0.891072 0.905457 0.935901 0.947388 0.949850 0.976767 0.988083 1.005609 1.027339 1.030416 1.048447 1.072422 1.078965 1.090574 1.099660 1.109675 1.115376 1.120597 1.146457 1.151045 1.171102 1.237175 1.242864 1.250917 1.291773 1.366273 1.389289 1.436143 1.458691 1.503096 1.709124 5.893283 5.904595 5.916830 8.632731 22.325668 22.392616 22.472690 22.532341 22.567199 22.588193 22.594687 22.640723 22.661619 22.677649 22.704967 22.791663 31.464107 31.517227 41.550115 217.503354 137.017167 29.117780 22.044771 22.046229 15.960059 15.958020 15.958372 15.956138 15.954923 15.957029 15.958873 15.954850 15.955622 15.955880 15.957725 15.953955 21.398278 20.480171 20.496855 20.497713 2.322904 2.196862 1.903855 2.148679 1.862208 1.380878 1.922448 1.533106 1.835728 1.520384 1.704007 1.595495 1.438548 1.445801 1.441798 1.509400 1.313597 1.178812 1.175362 1.201741 1.388885 1.331226 1.264735 1.307534 1.221977 1.300039 1.236535 1.446900 2.069106 1.138390 1.557049 1.432083 1.201381 1.328308 1.224198 1.105931 1.455142 1.840908 1.917533 2.300557 1.972852 2.330218 1.260832 1.522179 2.410415 1.699270 1.416536 2.084325 1.305232 1.354342 1.191468 1.269173 1.348274 1.286434 1.474647 1.252689 1.482564 1.315721 1.176709 1.193588 1.328102 1.258582 1.271284 1.088453 0.992161 1.165853 1.286480 1.195650 1.504198 1.894611 1.729535 1.526224 1.481563 1.137169 1.327232 1.046722 1.162292 1.286424 1.338908 1.278329 1.371941 1.668446 1.370265 1.372165 1.470199 2.038650 1.592604 1.684137 1.629219 1.755777 1.869408 2.010357 1.522871 1.899554 1.908119 2.111842 2.137537 2.299875 1.917129 1.799991 1.874913 1.984984 2.259694 1.893947 2.184562 2.116739 2.431425 2.693418 2.130085 2.156052 1.849419 2.132774 2.156258 2.832266 2.349804 2.715694 2.694706 2.573646 2.381468 2.337813 2.088785 3.122136 2.955340 2.595066 2.439532 2.745644 2.833668 2.753876 2.949194 2.840933 2.984903 2.973427 2.972725 3.002694 2.866696 2.932567 3.038051 3.041012 2.932581 2.893340 2.658174 2.699023 2.784712 2.767888 2.672047 2.674193 2.594234 2.731660 2.785867 2.618161 2.772357 2.626658 2.900871 2.968944 2.658209 2.727362 3.049041 3.394717 3.211707 3.166832 3.515500 4.954719 16.522147 16.542080 16.545392 34.750919 57.409422 57.394886 57.407726 57.413667 57.408277 57.382201 57.404021 57.391084 57.384042 57.396348 57.396226 57.383042 80.072689 80.073069 105.846317 561.686826 1.106733039442D+03 PT3056.900S 2018-04-23T17:57:22.000+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 Cl O N N 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 -0.027348 -0.256946 -0.498356 -0.390744 -0.580428 0.363161 -0.364726 0.257647 -0.411043 -0.342418 -0.694251 -0.261016 -0.255242 0.270467 -0.373887 -0.596776 0.186648 0.231772 0.224857 0.211950 0.235427 0.302986 0.206084 0.218684 0.228378 0.303892 0.227234 0.228957 0.259638 0.248496 0.284317 0.267477 0.295109 0.00000 -9.96768 -9.95302 -9.95037 -9.91280 -9.91038 -9.90372 -9.90027 -9.89776 -9.89562 -9.89181 -9.89086 -9.17512 -7.00056 -6.98764 -6.98709 -0.96488 -0.87011 -0.84971 -0.77690 -0.76639 -0.72563 -0.69194 -0.67560 -0.66202 -0.61737 -0.59543 -0.56272 -0.54971 -0.54031 -0.52636 -0.50570 -0.48073 -0.45270 -0.42940 -0.42024 -0.41447 -0.40633 -0.39263 -0.38958 -0.38504 -0.37455 -0.37271 -0.36634 -0.35625 -0.34291 -0.33612 -0.33287 -0.32074 -0.30790 -0.30378 -0.29343 -0.29025 -0.26980 -0.26579 -0.26255 -0.22412 -0.21722 -0.21472 -0.18680 -0.04039 -0.03506 -0.03035 0.01419 0.02313 0.07767 0.08490 0.09387 0.09610 0.10381 0.10562 0.11339 0.11658 0.12874 0.13820 0.14066 0.14429 0.14805 0.16093 0.16433 0.16690 0.17309 0.17680 0.18051 0.18927 0.19477 0.20050 0.21488 0.21687 0.23480 0.23621 0.23997 0.25149 0.26058 0.26564 0.27371 0.27825 0.28505 0.29452 0.29838 0.31104 0.31396 0.31643 0.32086 0.32865 0.34196 0.35241 0.36364 0.36704 0.37169 0.37436 0.38260 0.39542 0.39820 0.40509 0.41784 0.42006 0.43248 0.43874 0.44604 0.46391 0.47183 0.49019 0.51554 0.52624 0.53986 0.54767 0.56298 0.57969 0.59329 0.61164 0.62187 0.64106 0.64692 0.66455 0.66852 0.67571 0.69937 0.72423 0.73085 0.74565 0.78920 0.81304 0.82213 0.83486 0.84822 0.88743 0.89107 0.90546 0.93590 0.94739 0.94985 0.97677 0.98808 1.00561 1.02734 1.03042 1.04845 1.07242 1.07896 1.09057 1.09966 1.10968 1.11538 1.12060 1.14646 1.15104 1.17110 1.23717 1.24286 1.25092 1.29177 1.36627 1.38929 1.43614 1.45869 1.50310 1.70912 5.89328 5.90460 5.91683 8.63273 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74383 1.22405 0.97384 1.01270 1.07884 0.93188 1.80239 1.78311 1.80196 0.22791 0.22932 0.22797 0.91226 0.66823 0.90670 0.98590 0.59713 0.97813 1.13250 0.85923 0.96965 0.85849 1.29199 1.01995 1.07709 0.44637 0.24077 0.40437 1.15907 0.83120 0.81625 0.74738 0.96175 1.00063 1.17342 0.13374 0.19663 0.46312 1.15910 0.83127 0.81671 0.70914 0.94108 0.97777 1.20566 0.12141 0.16608 0.48856 1.17427 0.81415 0.71955 0.69904 0.92448 0.86676 0.87916 0.26755 0.08490 0.14047 1.17435 0.81395 0.74893 0.39527 0.91066 0.88169 0.80245 -0.14015 -0.12858 0.19226 1.17432 0.81428 0.72536 0.60679 0.91833 0.85327 0.87439 0.21177 0.05212 0.13402 1.17439 0.81393 0.76094 0.36888 0.81462 0.93524 0.81958 -0.05137 -0.09587 0.19063 1.17439 0.81404 0.75228 0.54969 0.91851 0.91813 0.77552 0.11856 0.13335 0.25037 1.17434 0.81404 0.75034 0.55821 0.95408 0.90048 0.77560 0.07486 0.12044 0.23032 1.17426 0.81438 0.72506 0.68341 0.91595 0.87065 0.91461 0.22267 0.13713 0.22075 1.17439 0.81417 0.75214 0.52281 0.93166 0.90238 0.77869 0.12846 0.01714 0.23837 1.17441 0.81411 0.75366 0.54707 0.91231 0.92726 0.76508 -0.03293 0.13477 0.24194 1.17448 0.81441 0.79141 0.12076 0.84943 0.85736 0.78743 0.12021 0.05130 0.14709 1.17428 0.81431 0.73193 0.60627 0.78609 0.94374 0.92028 0.02701 0.17617 0.14505 1.17450 0.81409 0.73907 0.75873 0.96167 0.67465 0.93664 0.23057 0.08168 0.18038 0.51394 0.30370 0.51342 0.25777 0.51312 0.26184 0.51471 0.27918 0.51706 0.25437 0.50562 0.18948 0.51095 0.28719 0.51047 0.27468 0.51052 0.26280 0.49940 0.20054 0.51620 0.25911 0.51603 0.25874 0.49976 0.22968 0.51129 0.24494 0.49297 0.21040 0.50941 0.22266 0.50872 0.21080 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 Cl O N N 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 -0.086150 -0.300416 -0.483174 -0.416770 -0.570330 0.349183 -0.364650 0.269038 -0.404837 -0.352698 -0.678860 -0.260208 -0.237676 0.286125 -0.325124 -0.551984 0.182358 0.228811 0.225049 0.206108 0.228569 0.304894 0.201865 0.214852 0.226674 0.300066 0.224692 0.225226 0.270562 0.243771 0.296625 0.267932 0.280479 0.00000 3.11908027e-02 -9.27465071e-01 2.27072090e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0793 -2.3574 0.5772 2.4283 -94.8705 -106.9461 -105.1131 7.5771 1.1826 -3.2563 7.4394 -4.6362 -2.8032 7.5771 1.1826 -3.2563 -107.2616 69.6456 -12.3513 -72.3426 73.8905 -8.1381 -19.6801 17.3106 -7.2447 1.9478 -5377.2105 -2232.6845 -255.1265 590.2072 -17.5387 265.2263 -26.6473 -22.7101 -4.3817 -1370.6546 -995.5677 -421.4890 -40.7636 22.4564 113.1543 0 -1111.3534762 6.773E-9 2.33E-5 5.5309895,-3.4468768,-2.0841127,5.6333645,0.8792177,-2.4209557 C01 [X(C12H17Cl1N2O1)] 0.0311908 -0.9274651 0.2270721 @ 0.000001650 -0.000010745 -0.000015603 -0.000023177 -0.000019755 -0.000053146 -0.000037371 0.000026550 -0.000034127 0.000059995 0.000034374 -0.000011323 -0.000023072 -0.000005899 -0.000001065 0.000001736 -0.000000217 -0.000014351 0.000003543 -0.000018227 -0.000029010 0.000037814 -0.000018870 0.000021568 -0.000010694 -0.000014288 0.000005577 0.000050494 0.000002972 0.000041498 -0.000007127 0.000008236 -0.000017399 -0.000022783 0.000013068 -0.000004082 -0.000007840 0.000024413 -0.000013691 -0.000036074 0.000063121 0.000103269 -0.000013373 -0.000021906 0.000041384 0.000045056 -0.000019897 0.000007716 0.000010871 -0.000021403 0.000008152 0.000003075 0.000020407 0.000007789 -0.000001006 -0.000006607 0.000009173 0.000001416 0.000006655 0.000017456 -0.000006178 -0.000010062 0.000000107 -0.000002456 -0.000003474 -0.000023554 0.000019997 -0.000005416 0.000008329 -0.000015042 -0.000008747 0.000004443 0.000004860 -0.000006649 -0.000018205 -0.000002642 -0.000007587 -0.000042275 -0.000011818 0.000005670 -0.000000987 0.000001138 0.000013549 0.000010849 -0.000033277 -0.000014944 -0.000017978 0.000006471 -0.000024486 -0.000013445 0.000002688 -0.000000366 0.000033920 -0.000002278 0.000011682 -0.000008253 0.000005406 0.000008849 -0.000002736 223.5941999999999 AuxInfo=1/0/N:11,7,12,13,5,9,10,16,15,6,8,14,1,4,3,2/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s8;s7;s9;s10s12;s2s3s4;s4;s1s15;s5;s5;s7;s7;s9;s10;s11;s11;s11;s3;s12;s13;s15;s15;s4;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000293581 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5941999999999 0 1 AuxInfo=1/0/N:11,7,12,13,5,9,10,16,15,6,8,14,1,4,3,2/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s8;s7;s9;s10s12;s2s3s4;s4;s1s15;s5;s5;s7;s7;s9;s10;s11;s11;s11;s3;s12;s13;s15;s15;s4;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8111.inp" -scrdir="/scratch/" chk=000293581-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 000293581 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 35 16 14 14 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 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 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 2 2 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 (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| 0.000167 0.000045 0.127732 0.029383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.227858e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.6841184378 202 464 202 64 64 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 33 33 33 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 0 223.5941999999999 AuxInfo=1/0/N:11,7,12,13,5,9,10,16,15,6,8,14,1,4,3,2/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s8;s7;s9;s10s12;s2s3s4;s4;s1s15;s5;s5;s7;s7;s9;s10;s11;s11;s11;s3;s12;s13;s15;s15;s4;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.240924 0.000000 5.215972 2.371085 0.000000 3.217320 2.335237 2.338655 0.000000 6.987731 5.232346 2.904757 4.851900 0.000000 7.354946 4.428175 2.444850 4.751846 1.524577 0.000000 6.523958 5.619267 3.401954 4.984701 1.557436 2.577400 0.000000 6.591740 3.017672 1.425581 3.719828 2.588912 1.432968 3.358766 0.000000 8.728224 5.391987 3.731916 6.069542 2.540846 1.414435 3.496846 2.443545 0.000000 7.422598 2.911809 2.490554 4.428846 3.885519 2.474328 4.619931 1.420103 2.817963 0.000000 6.604368 6.771357 4.531655 5.674525 2.578034 3.945629 1.543284 4.744559 4.833274 6.079104 0.000000 9.377275 5.346472 4.263704 6.536973 3.855018 2.470877 4.720602 2.838669 1.412291 2.452948 6.146053 0.000000 8.784103 4.263075 3.768848 5.827515 4.368825 2.845096 5.170104 2.449573 2.434233 1.410232 6.665969 1.412256 0.000000 4.508781 1.269236 1.402095 1.401479 4.287666 3.790957 4.621713 2.545630 4.981888 3.053558 5.642985 5.270357 4.461140 0.000000 2.819019 2.825412 3.709996 1.461619 6.312842 6.152018 6.380667 5.013459 7.424205 5.483531 7.004813 7.758843 6.891725 2.489512 0.000000 1.905965 3.865448 4.636484 2.493679 7.029186 6.991049 6.762279 5.930899 8.274358 6.436962 7.255809 8.652446 7.819773 3.538402 1.528366 0.000000 6.428238 5.049245 2.711247 4.323244 1.113011 2.196223 2.191105 2.840936 3.372557 4.215201 2.769703 4.592832 4.917119 3.981217 5.766930 6.576340 0.000000 7.980685 6.245369 3.948023 5.902482 1.106313 2.155036 2.172824 3.459713 2.621925 4.617683 2.801859 4.027062 4.833038 5.338094 7.363570 8.105687 1.759769 0.000000 7.370160 6.151046 4.080781 5.820255 2.175910 2.805856 1.106687 3.723230 3.315495 4.773809 2.184834 4.460812 5.069810 5.299886 7.188859 7.507811 3.092879 2.494784 0.000000 5.622948 4.864395 2.852195 4.173074 2.200372 2.809368 1.108451 3.101076 3.908022 4.318264 2.185843 4.931285 5.087406 3.874012 5.501810 5.768906 2.593692 3.095993 1.766049 0.000000 9.414934 6.432089 4.605211 6.914101 2.713786 2.163425 3.600084 3.434416 1.097229 3.915177 4.726245 2.176087 3.430039 5.926512 8.314284 9.124204 3.625462 2.349567 3.270291 4.271210 0.000000 7.139356 2.169207 2.718673 4.131339 4.756260 3.455639 5.389265 2.169984 3.909242 1.091387 6.807686 3.447255 2.184692 2.737672 4.947398 5.921304 4.938528 5.576754 5.617823 4.911493 5.006425 0.000000 5.947171 6.593509 4.392550 5.188825 2.855867 4.270494 2.203258 4.882208 5.344414 6.284085 1.107088 6.648237 7.036175 5.379882 6.467657 6.754269 2.593476 3.192801 3.113649 2.560475 5.344624 6.914683 0.000000 7.634623 7.598077 5.278574 6.597246 2.834418 4.264022 2.197941 5.298945 4.918702 6.603579 1.106221 6.298383 7.017911 6.489533 7.963950 8.300732 3.097256 2.606384 2.551987 3.110907 4.571937 7.433124 1.784762 0.000000 6.602612 7.280637 5.192111 6.117635 3.541927 4.769189 2.200044 5.466470 5.612080 6.741445 1.104956 6.856898 7.337931 6.178628 7.349205 7.374369 3.799702 3.807781 2.530437 2.530034 5.508171 7.414151 1.786121 1.786187 0.000000 4.916527 3.242387 1.021013 2.439520 2.416194 2.543046 2.828041 2.073818 3.950041 3.368137 3.719235 4.765500 4.522609 2.072358 3.900921 4.723941 1.983372 3.465954 3.709248 2.363207 4.639637 3.721023 3.444424 4.483355 4.427674 0.000000 10.459924 6.358673 5.358713 7.628510 4.721010 3.458667 5.550983 3.933790 2.180569 3.447020 6.923284 1.095135 2.184197 6.349179 8.834778 9.721655 5.512923 4.703604 5.149399 5.855368 2.509055 4.357031 7.504689 6.956946 7.609269 5.840250 0.000000 9.499160 4.675667 4.652402 6.524711 5.464584 3.940880 6.227336 3.437381 3.431973 2.166079 7.737372 2.180104 1.095814 5.126290 7.444049 8.370435 5.994864 5.907970 6.074349 6.091376 4.342012 2.507801 8.114847 8.096272 8.374557 5.487752 2.522013 0.000000 3.804756 2.296056 3.882757 2.067896 6.701488 6.287759 6.871698 5.000221 7.443379 5.177798 7.679830 7.574787 6.551153 2.497814 1.107131 2.155438 6.252213 7.756209 7.585968 5.987910 8.414274 4.458195 7.241683 8.620075 8.056511 4.332737 8.614181 6.958474 0.000000 3.001939 3.607670 4.350921 2.122662 6.809074 6.751733 6.995321 5.677846 8.047065 6.199819 7.481359 8.432776 7.600023 3.234611 1.106658 2.168370 6.113500 7.800690 7.889342 6.206804 8.901841 5.685387 6.812489 8.387469 7.885728 4.418370 9.509333 8.163462 1.792347 0.000000 2.863431 3.254515 2.527440 1.021833 4.490786 4.714964 4.498742 3.947591 6.105917 4.914202 4.954137 6.778056 6.261349 2.125695 2.130693 2.807285 3.862433 5.505581 5.433680 3.739889 6.829991 4.812802 4.354364 5.885709 5.378222 2.195818 7.871360 7.069358 2.983756 2.539062 0.000000 2.434161 4.580806 5.643683 3.452127 8.110601 8.030513 7.862016 6.914516 9.293347 7.311801 8.333914 9.601187 8.689970 4.452178 2.195364 1.100053 7.633262 9.185329 8.599320 6.864158 10.170356 6.693521 7.804713 9.379489 8.426742 5.777497 10.660366 9.161329 2.541600 2.505452 3.819416 0.000000 2.435957 3.732082 4.498449 2.756900 6.836641 6.718877 6.418410 5.666398 7.935010 6.103709 7.018972 8.260850 7.429588 3.486643 2.198884 1.099285 6.552360 7.933358 7.037843 5.356573 8.789218 5.605662 6.672439 8.094306 7.044444 4.670642 9.301763 7.954136 2.549987 3.103228 3.102551 1.818261 0.000000 C12H17ClN2O 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 0 223.5941999999999 AuxInfo=1/0/N:11,7,12,13,5,9,10,16,15,6,8,14,1,4,3,2/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s8;s7;s9;s10s12;s2s3s4;s4;s1s15;s5;s5;s7;s7;s9;s10;s11;s11;s11;s3;s12;s13;s15;s15;s4;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6415813 0.2254399 0.1721356 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= 9045 NPrTT= 44937 LenC2= 7988 LenP2D= 25577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.36D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1111.00574426187 -1110.90896915561 0.096775106262 -1111.22430398918 -0.315334833568 -1111.21972461101 0.004579378169 -1111.29786871307 -0.078144102062 -1111.35244516178 -0.054576448714 -1111.35323635501 -0.000791193227 -1111.35344604606 -0.000209691054 -1111.35348782897 -0.000041782906 -1111.35349132136 -0.000003492393 -1111.35346176330 0.000029558066 -1111.35346199008 -0.000000226780 -1111.35346188275 0.000000107332 -1111.35346211155 -0.000000228802 -1111.35346212676 -0.000000015215 -1111.35346212740 -0.000000000633 -1111.35346212745 -0.000000000050 -1111.35346212745 0.000000000000 -1111.35346213 18 1.106732877902e+03 -4.910450025585e+03 1.541679567118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389132. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 3.48D+02 1.35D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 9.77D+01 2.27D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 3.16D-01 4.69D-02. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 1.31D-04 1.06D-03. 58 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 1.78D-08 1.31D-05. 4 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 1.34D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 5.61D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 460 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.906 -9.584 175.494 -8.610 12.771 91.924 343.307 -12.678 326.616 -22.933 42.377 149.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1936.800S 2018-04-23T18:05:37.000+02:00 -100.69646 -18.73460 -14.04099 -14.03160 -10.03504 -9.96768 -9.95302 -9.95038 -9.91281 -9.91039 -9.90372 -9.90028 -9.89777 -9.89562 -9.89181 -9.89087 -9.17513 -7.00056 -6.98764 -6.98710 -0.96488 -0.87011 -0.84971 -0.77690 -0.76640 -0.72563 -0.69194 -0.67560 -0.66203 -0.61737 -0.59544 -0.56272 -0.54971 -0.54031 -0.52636 -0.50570 -0.48073 -0.45270 -0.42940 -0.42024 -0.41447 -0.40633 -0.39263 -0.38958 -0.38504 -0.37455 -0.37271 -0.36634 -0.35625 -0.34291 -0.33612 -0.33287 -0.32074 -0.30790 -0.30378 -0.29343 -0.29026 -0.26981 -0.26579 -0.26255 -0.22412 -0.21722 -0.21473 -0.18680 -0.04040 -0.03506 -0.03035 0.01419 0.02312 0.07766 0.08489 0.09387 0.09610 0.10381 0.10562 0.11339 0.11658 0.12873 0.13820 0.14065 0.14429 0.14804 0.16093 0.16433 0.16689 0.17308 0.17681 0.18049 0.18927 0.19476 0.20050 0.21487 0.21687 0.23486 0.23619 0.23995 0.25150 0.26058 0.26563 0.27367 0.27825 0.28504 0.29447 0.29835 0.31101 0.31396 0.31644 0.32087 0.32865 0.34196 0.35241 0.36364 0.36706 0.37167 0.37437 0.38261 0.39542 0.39821 0.40505 0.41783 0.42010 0.43249 0.43872 0.44604 0.46390 0.47185 0.49020 0.51556 0.52620 0.53985 0.54760 0.56296 0.57971 0.59325 0.61163 0.62189 0.64104 0.64690 0.66453 0.66851 0.67573 0.69931 0.72422 0.73085 0.74563 0.78921 0.81302 0.82213 0.83484 0.84821 0.88743 0.89107 0.90546 0.93591 0.94738 0.94984 0.97676 0.98808 1.00558 1.02733 1.03042 1.04845 1.07243 1.07897 1.09062 1.09965 1.10968 1.11535 1.12056 1.14642 1.15103 1.17110 1.23716 1.24278 1.25091 1.29177 1.36626 1.38929 1.43617 1.45873 1.50315 1.70915 5.89328 5.90457 5.91683 8.63272 22.32566 22.39261 22.47269 22.53235 22.56720 22.58819 22.59468 22.64073 22.66162 22.67764 22.70496 22.79165 31.46410 31.51722 41.55012 217.50335 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 Cl O N N 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 -0.086204 -0.300514 -0.483139 -0.416905 -0.570298 0.348953 -0.364645 0.268892 -0.404764 -0.352437 -0.678981 -0.260255 -0.237634 0.286326 -0.325124 -0.551842 0.182365 0.228792 0.225054 0.206137 0.228569 0.304831 0.201902 0.214881 0.226701 0.300083 0.224704 0.225201 0.270552 0.243778 0.296660 0.267919 0.280441 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 Cl O N N C C C C C C C C C C C C -0.086204 -0.300514 -0.183056 -0.120245 -0.159141 0.348953 0.066546 0.268892 -0.176195 -0.047606 -0.035497 -0.035551 -0.012434 0.286326 0.189205 -0.003482 0.00000 -1.75988374e-01 9.07868126e-01 2.39647857e-01 2.12906101e+02 -9.58420051e+00 1.75493999e+02 -8.61017144e+00 1.27707186e+01 9.19243462e+01 -9.8808 -0.2918 -0.0021 -0.0013 -0.0010 4.1973 13.4111 26.5890 52.4974 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2824 26.5078 52.4547 59.3346 65.6869 88.3433 100.4806 113.1634 131.5749 209.6829 224.4028 242.8939 268.1358 287.0949 304.5008 322.4808 375.0306 398.4215 428.7671 470.1163 475.5666 541.9937 581.4376 593.9819 603.7784 612.0290 702.6806 706.8771 740.1694 746.5862 764.9752 786.5321 834.7957 858.3085 865.7297 882.0979 893.7453 954.0186 962.5312 987.4211 994.8605 1033.6161 1041.5126 1046.9189 1055.8440 1092.4783 1116.3338 1135.5441 1168.9011 1173.4611 1192.7173 1210.6882 1217.1713 1237.1407 1261.7798 1273.8892 1288.2699 1296.5146 1305.3820 1337.1572 1366.5531 1381.4343 1392.5727 1438.6248 1440.5418 1445.8903 1456.6522 1476.1401 1479.1211 1483.4014 1489.4815 1501.0363 1521.8076 1594.9388 1617.8184 1643.4999 2934.4189 2972.7764 2983.1473 2991.8707 3017.3834 3038.9100 3050.3305 3065.2587 3069.2700 3077.2357 3116.1447 3134.7059 3154.2269 3159.2329 3190.3604 3535.8814 3545.5956 6.3724 5.1561 4.3556 6.0638 3.9580 2.5480 2.5681 3.2311 4.3886 3.9842 1.9914 1.5847 3.8484 3.4253 3.0044 3.0460 3.5228 1.4818 2.7002 3.1507 2.6983 3.1251 4.1552 4.0083 1.5106 4.0173 9.7084 4.0559 2.1615 1.4842 1.3381 3.1891 3.1096 2.4790 1.3210 1.6346 1.6905 1.3673 2.4510 2.5703 1.3002 1.8786 1.9939 2.6172 1.8525 2.1286 2.1878 1.9711 1.4227 1.1262 1.7028 1.5394 1.4737 1.4919 1.4913 1.3765 1.4682 1.1966 1.5624 1.4662 1.3991 4.3731 1.2134 1.4246 1.4624 1.2582 1.8042 1.0536 1.0562 1.2391 1.5959 1.3012 1.9763 6.0036 6.0141 3.9528 1.0687 1.0361 1.0627 1.0598 1.0902 1.0994 1.0966 1.0620 1.1006 1.0994 1.0878 1.0894 1.1121 1.0982 1.0949 1.0764 1.0761 0.0007 0.0021 0.0071 0.0126 0.0101 0.0117 0.0153 0.0244 0.0448 0.1032 0.0591 0.0551 0.1630 0.1663 0.1641 0.1866 0.2919 0.1386 0.2925 0.4103 0.3596 0.5409 0.8277 0.8332 0.3245 0.8866 2.8243 1.1940 0.6977 0.4874 0.4613 1.1624 1.2768 1.0760 0.5833 0.7494 0.7956 0.7332 1.3379 1.4765 0.7582 1.1825 1.2743 1.6901 1.2168 1.4968 1.6064 1.4975 1.1453 0.9137 1.4272 1.3294 1.2864 1.3453 1.3989 1.3161 1.4357 1.1851 1.5686 1.5446 1.5394 4.9170 1.3864 1.7372 1.7880 1.5498 2.2556 1.3527 1.3615 1.6064 2.0861 1.7273 2.6966 8.9980 9.2743 6.2906 5.4217 5.3948 5.5719 5.5891 5.8483 5.9819 6.0117 5.8788 6.1087 6.1335 6.2235 6.3070 6.5188 6.4581 6.5660 7.9289 7.9705 0.3077 0.2625 2.2737 10.0110 1.5710 1.5027 0.7487 4.3789 5.8552 2.2057 2.2506 2.9021 0.9106 0.6026 3.5603 6.0410 22.3104 15.9175 1.5280 6.0759 23.5697 25.6377 13.4785 14.6161 119.2044 31.1452 6.6196 12.1609 2.5173 6.7575 92.3765 4.1376 0.6977 17.5836 1.1393 0.1866 8.8840 3.6969 12.3103 5.8097 2.5050 1.2857 6.9877 0.1175 10.8559 12.2278 9.1594 1.2021 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