Gaussian 09 GINC-KIMIK2023 CBGUSER 000128208 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.51489999999984 0 1 AuxInfo=1/0/N:14,8,17,7,12,13,18,10,9,15,19,16,6,11,1,3,2,5,4/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.2/rA:29ClClClON2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s4s5s9;s9;s10;s10;s1s12;s2s13;s14;s5s15;s3s16s17;s6;s7;s7;s8;s8;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19046.inp" -scrdir="/scratch/" chk=000128208.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 000128208 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 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 16 17 17 18 15 16 19 6 11 11 18 7 10 20 8 21 22 9 23 24 11 12 13 14 15 25 16 26 17 27 18 19 19 28 29 1.7147 1.7289 1.7286 1.437 1.374 1.3541 1.3509 1.5305 1.5143 1.0993 1.5233 1.0978 1.0963 1.4986 1.0968 1.096 1.3942 1.397 1.3946 1.3945 1.3896 1.0878 1.3947 1.0875 1.3948 1.0867 1.3829 1.3949 1.3949 1.0872 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 4 4 4 7 7 10 6 6 6 8 8 21 7 7 7 9 9 23 8 8 11 6 6 13 4 4 5 9 9 15 10 10 16 10 10 17 1 1 12 2 2 13 14 14 19 5 5 15 3 3 16 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 18 7 10 20 10 20 20 8 21 22 21 22 22 9 23 24 23 24 24 11 12 12 13 14 14 5 9 9 15 25 25 16 26 26 17 27 27 12 18 18 13 19 19 19 28 28 15 29 29 16 17 17 115.2232 117.0671 111.2612 108.2843 107.5223 111.1976 109.5654 108.9074 108.9587 110.6872 111.5925 108.1602 109.9776 107.3996 110.4429 109.7728 109.3853 108.6376 110.5906 107.9686 121.8997 120.4636 117.6184 119.9941 119.9616 120.0443 113.9657 122.6539 123.3591 120.1263 119.6531 120.2202 119.9806 120.1787 119.8366 119.978 120.8842 119.1378 121.0993 121.0987 117.8019 117.848 122.1518 120.0001 120.0003 119.0206 120.9791 124.007 114.4908 121.5021 122.1745 117.8287 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 18 18 11 11 4 4 4 10 10 10 20 20 20 4 4 7 7 20 20 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 8 8 12 12 8 8 11 11 6 6 14 14 6 6 13 13 9 9 25 25 10 10 26 26 10 10 27 27 1 1 12 12 2 2 13 13 14 14 28 28 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 11 11 11 11 18 18 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 10 20 5 9 4 9 15 29 8 21 22 8 21 22 8 21 22 13 14 13 14 13 14 9 23 24 9 23 24 9 23 24 11 12 11 12 11 12 4 5 4 5 15 25 15 25 16 26 16 26 17 27 17 27 1 18 1 18 2 19 2 19 19 28 19 28 5 29 5 29 3 17 3 17 3 16 3 16 48.223 170.7155 -71.7555 163.9786 -17.6491 179.6684 1.3091 -0.2255 179.6933 -62.7084 56.1066 175.6589 176.4957 -64.6892 54.8631 56.0522 174.8673 -65.5804 -63.4198 116.5747 59.1115 -120.8941 179.9426 -0.0629 44.9068 -74.8572 166.8475 -75.4771 164.759 46.4636 167.5158 47.7519 -70.5435 -16.7263 164.8673 103.7197 -74.6866 -137.9539 43.6397 1.5497 179.7689 179.9994 -1.7814 179.636 -0.581 1.1629 -179.054 179.9959 0.7333 0.0015 -179.2612 179.9995 0.016 -0.006 -179.9895 179.7183 -0.186 -0.0635 -179.9679 -179.9383 -0.0061 -0.6731 179.2591 0.0151 -179.9943 179.9989 -0.0105 179.783 -0.1303 -0.3126 179.7741 -0.1055 179.9444 179.9653 0.0152 -179.972 -0.0197 0.0377 179.9899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 174 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 29 29 29 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= 10731 NPrTT= 53076 LenC2= 8826 LenP2D= 28065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.38D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00650 0.00939 0.01523 0.01545 0.01770 0.02078 0.02150 0.02157 0.02157 0.02158 0.02158 0.02174 0.02179 0.02201 0.02236 0.02268 0.02272 0.02326 0.02445 0.03633 0.03874 0.04733 0.05097 0.05498 0.06037 0.07877 0.08281 0.08742 0.09167 0.11414 0.15020 0.15889 0.16000 0.16004 0.16038 0.16145 0.18283 0.19058 0.21164 0.22504 0.23468 0.23677 0.24383 0.24633 0.24799 0.24975 0.25017 0.25083 0.25272 0.27084 0.28428 0.29828 0.32034 0.32511 0.32705 0.33326 0.33776 0.33993 0.34097 0.34106 0.34191 0.35092 0.35145 0.35208 0.35265 0.35513 0.37469 0.41381 0.42539 0.42725 0.44453 0.46217 0.46419 0.46501 0.46954 0.47570 0.48910 0.50572 0.53879 0.54814 RFO step: Lambda=-1.22869519D-07. 1 2 3 0.00151471 0.00000120 0.00000000 0.00000072 0.00000050 0.00000050 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 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 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 3.43807 3.42164 3.42129 2.80854 2.64872 2.55975 2.56970 2.92319 2.87180 2.09897 2.91675 2.09017 2.08715 2.87448 2.09558 2.08879 2.69804 2.66785 2.67012 2.67702 2.66121 2.06927 2.66289 2.06471 2.66316 2.07171 2.66424 2.66600 2.66619 2.06679 2.06806 2.04278 2.06808 1.92608 1.86845 1.87402 1.97327 1.90471 1.91460 1.91607 1.89494 1.90690 1.93521 1.93385 1.87594 1.92770 1.91395 1.92695 1.91681 1.91857 1.85868 2.11254 2.13562 2.03478 2.11257 2.08648 2.08367 1.97657 2.13962 2.16688 2.08263 2.09769 2.10281 2.09387 2.08987 2.09919 2.10414 2.10052 2.07849 2.09559 2.09297 2.09458 2.06749 2.11262 2.10307 2.09112 2.10974 2.08231 2.11907 2.04272 2.12139 2.12127 2.07147 2.09043 0.73272 2.88686 -1.34144 2.97398 -0.18364 -3.13787 0.02004 0.00281 -3.13780 -1.07656 1.04157 3.08260 3.11462 -1.05044 0.99060 0.97879 3.09692 -1.14523 -0.38516 2.78979 1.73958 -1.36866 -2.41331 0.76164 0.85204 -1.26279 2.97767 -1.24173 2.92662 0.88389 2.95986 0.84503 -1.19770 -0.32359 2.79327 1.78955 -1.37678 -2.45415 0.66271 -0.03049 3.09330 3.13446 -0.02494 -3.11074 0.01935 0.00716 3.13725 -3.09661 0.06920 0.01168 -3.10569 3.09589 -0.05407 -0.01291 3.12032 -3.13874 0.01364 0.01439 -3.11642 -3.13972 -0.00194 -0.02248 3.11530 0.00430 3.13863 -3.12903 0.00529 3.13290 -0.00972 -0.01946 3.12110 -0.00313 3.13094 -3.14081 -0.00674 3.13982 0.00554 0.00538 -3.12890 0.00008 0.00001 -0.00001 0.00009 0.00002 0.00000 0.00001 -0.00005 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00003 0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 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 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00014 0.00012 0.00033 0.00007 -0.00002 0.00000 -0.00006 -0.00006 -0.00004 -0.00006 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00006 -0.00006 -0.00004 -0.00001 -0.00005 0.00000 0.00002 0.00000 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 -0.00009 0.00004 -0.00007 0.00001 -0.00008 0.00006 0.00001 0.00006 0.00002 0.00000 -0.00007 0.00006 -0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00016 0.00015 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00005 -0.00004 0.00003 -0.00005 0.00001 -0.00005 -0.00004 0.00009 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00008 0.00006 0.00001 0.00000 -0.00002 0.00003 0.00009 0.00012 0.00016 0.00003 -0.00002 -0.00002 0.00004 0.00005 -0.00002 -0.00009 0.00000 -0.00005 -0.00009 0.00000 -0.00005 -0.00022 -0.00013 -0.00018 -0.00258 -0.00215 -0.00263 -0.00220 -0.00253 -0.00210 0.00002 -0.00003 0.00003 -0.00003 -0.00008 -0.00002 -0.00006 -0.00011 -0.00004 0.00012 0.00005 0.00016 0.00010 0.00012 0.00005 -0.00009 -0.00015 -0.00003 -0.00008 0.00012 0.00009 0.00005 0.00003 0.00033 0.00058 -0.00008 0.00017 -0.00037 -0.00030 0.00006 0.00012 0.00001 0.00002 0.00004 0.00005 0.00018 0.00006 -0.00007 -0.00019 0.00000 -0.00005 -0.00006 -0.00011 -0.00007 0.00000 -0.00007 0.00000 -0.00006 -0.00012 0.00007 0.00000 -0.00009 -0.00003 -0.00004 0.00002 0.00021 0.00009 0.00005 0.00004 0.00002 0.00000 0.00000 -0.00018 -0.00010 0.00006 0.00012 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00006 0.00002 -0.00001 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-0.00086 -0.00105 -0.00005 -0.00136 -0.00036 -0.00107 -0.00007 -0.00079 -0.00083 -0.00068 -0.00067 -0.00070 -0.00056 -0.00059 -0.00062 -0.00048 0.00130 0.00120 0.00137 0.00127 0.00124 0.00114 -0.00006 -0.00001 0.00004 0.00009 0.00005 -0.00008 -0.00005 -0.00017 0.00062 0.00051 -0.00038 -0.00049 -0.00063 -0.00057 0.00036 0.00042 -0.00018 -0.00011 -0.00006 0.00001 -0.00015 0.00017 -0.00004 0.00028 -0.00013 0.00002 -0.00018 -0.00004 0.00032 -0.00023 0.00025 -0.00030 0.00008 0.00040 -0.00024 0.00007 0.00022 -0.00009 0.00008 -0.00023 3.43854 3.42187 3.42146 2.80892 2.64881 2.55972 2.56970 2.92295 2.87164 2.09899 2.91681 2.09013 2.08718 2.87443 2.09560 2.08881 2.69807 2.66787 2.67015 2.67695 2.66114 2.06925 2.66287 2.06470 2.66319 2.07172 2.66418 2.66594 2.66616 2.06677 2.06804 2.04230 2.06814 1.92577 1.86825 1.87415 1.97360 1.90479 1.91455 1.91604 1.89486 1.90709 1.93521 1.93384 1.87587 1.92785 1.91397 1.92690 1.91675 1.91860 1.85858 2.11265 2.13552 2.03477 2.11257 2.08642 2.08369 1.97661 2.13958 2.16688 2.08256 2.09773 2.10284 2.09375 2.08992 2.09925 2.10421 2.10051 2.07843 2.09549 2.09290 2.09474 2.06741 2.11259 2.10318 2.09103 2.10973 2.08241 2.11895 2.04278 2.12146 2.12132 2.07141 2.09043 0.73473 2.88897 -1.33942 2.97229 -0.18529 -3.13779 0.02008 0.00260 -3.13749 -1.07736 1.04070 3.08172 3.11406 -1.05106 0.98996 0.97802 3.09608 -1.14609 -0.38621 2.78974 1.73822 -1.36901 -2.41438 0.76157 0.85125 -1.26361 2.97698 -1.24241 2.92592 0.88333 2.95927 0.84441 -1.19818 -0.32229 2.79447 1.79092 -1.37551 -2.45292 0.66385 -0.03055 3.09329 3.13449 -0.02485 -3.11070 0.01927 0.00711 3.13708 -3.09599 0.06971 0.01130 -3.10618 3.09526 -0.05464 -0.01255 3.12074 -3.13892 0.01353 0.01433 -3.11640 -3.13987 -0.00177 -0.02252 3.11558 0.00418 3.13864 -3.12921 0.00525 3.13322 -0.00995 -0.01922 3.12080 -0.00305 3.13133 -3.14105 -0.00667 3.14004 0.00545 0.00546 -3.12913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000016 0.005762 0.001515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.032376e-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 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 16 17 17 18 15 16 19 6 11 11 18 7 10 20 8 21 22 9 23 24 11 12 13 14 15 25 16 26 17 27 18 19 19 28 29 1.8193 1.8107 1.8105 1.4862 1.4016 1.3546 1.3598 1.5469 1.5197 1.1107 1.5435 1.1061 1.1045 1.5211 1.1089 1.1053 1.4277 1.4118 1.413 1.4166 1.4083 1.095 1.4091 1.0926 1.4093 1.0963 1.4099 1.4108 1.4109 1.0937 1.0944 -DE/DX = 0.0001|-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 6 11 4 4 4 7 7 10 6 6 6 8 8 21 7 7 7 9 9 23 8 8 11 6 6 13 4 4 5 9 9 15 10 10 16 10 10 17 1 1 12 2 2 13 14 14 19 5 5 15 3 3 16 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 18 7 10 20 10 20 20 8 21 22 21 22 22 9 23 24 23 24 24 11 12 12 13 14 14 5 9 9 15 25 25 16 26 26 17 27 27 12 18 18 13 19 19 19 28 28 15 29 29 16 17 17 117.0424 118.4923 110.3562 107.0543 107.3733 113.0599 109.1321 109.6984 109.7827 108.5721 109.2573 110.8795 110.8016 107.4832 110.449 109.6615 110.4064 109.825 109.926 106.4943 121.0397 122.3618 116.5843 121.0412 119.5462 119.3853 113.2491 122.5911 124.1529 119.3259 120.1889 120.4819 119.97 119.7405 120.2749 120.5584 120.3509 119.0889 120.0682 119.9182 120.0108 118.4584 121.0444 120.4968 119.8121 120.8791 119.3075 121.414 117.0394 121.5466 121.5396 118.6863 119.7727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 18 18 11 11 4 4 4 10 10 10 20 20 20 4 4 7 7 20 20 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 8 8 12 12 8 8 11 11 6 6 14 14 6 6 13 13 9 9 25 25 10 10 26 26 10 10 27 27 1 1 12 12 2 2 13 13 14 14 28 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 11 11 11 11 18 18 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 10 20 5 9 4 9 15 29 8 21 22 8 21 22 8 21 22 13 14 13 14 13 14 9 23 24 9 23 24 9 23 24 11 12 11 12 11 12 4 5 4 5 15 25 15 25 16 26 16 26 17 27 17 27 1 18 1 18 2 19 2 19 19 28 19 28 5 29 5 29 3 17 3 17 3 16 3 41.9817 165.4049 -76.8587 170.3967 -10.5218 -179.7869 1.1483 0.1609 -179.7828 -61.6826 59.6775 176.6201 178.4544 -60.1855 56.757 56.0806 177.4407 -65.6167 -22.0681 159.8431 99.6707 -78.4182 -138.2723 43.6388 48.8184 -72.3525 170.6078 -71.1461 167.683 50.6433 169.5873 48.4164 -68.6233 -18.5403 160.0428 102.5334 -78.8835 -140.6127 37.9704 -1.7472 177.233 179.5911 -1.4287 -178.2325 1.1086 0.41 179.7511 -177.4229 3.9649 0.669 -177.9432 177.3812 -3.0979 -0.7396 178.7814 -179.8365 0.7817 0.8244 -178.5575 -179.8925 -0.1111 -1.2879 178.4936 0.2466 179.8302 -179.2804 0.3032 179.502 -0.5569 -1.1152 178.8259 -0.1792 179.3894 -179.955 -0.3863 179.8984 0.3175 0.3083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.51489999999984 AuxInfo=1/0/N:14,8,17,7,12,13,18,10,9,15,19,16,6,11,1,3,2,5,4/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.2/rA:29ClClClON2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s4s5s9;s9;s10;s10;s1s12;s2s13;s14;s5s15;s3s16s17;s6;s7;s7;s8;s8;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.747655 0.000000 12.433213 3.235429 0.000000 5.825346 5.447091 6.630121 0.000000 3.980388 7.315175 8.743936 2.287488 0.000000 6.640867 5.193328 6.031022 1.437015 3.570168 0.000000 6.454771 5.494958 6.744417 2.450016 4.143633 1.530520 0.000000 5.218944 6.929885 8.224152 2.929904 3.790041 2.485506 1.523274 0.000000 4.002932 7.263498 8.698285 2.428726 2.419398 2.767575 2.482083 1.498585 0.000000 8.058788 3.986848 4.516843 2.392391 4.676074 1.514302 2.512304 3.840467 4.226587 0.000000 4.455376 6.614020 7.989183 1.373955 1.354062 2.373926 2.803692 2.529371 1.394206 3.657582 0.000000 2.707900 8.535710 10.082933 3.671573 2.788717 4.153246 3.782505 2.514028 1.397041 5.618438 2.387765 0.000000 8.561022 2.680911 4.026230 2.988918 5.135561 2.519802 3.061049 4.492381 4.835799 1.394579 4.224927 6.191015 0.000000 9.043183 4.517885 3.986809 3.446774 5.634710 2.519316 3.592589 4.817221 5.266370 1.394493 4.693732 6.631870 2.415946 0.000000 1.714691 9.119052 10.721313 4.112448 2.413914 4.953752 4.879933 3.790111 2.414857 6.352385 2.741144 1.389621 6.870848 7.351878 0.000000 9.924219 1.728930 2.738894 4.278389 6.385521 3.802973 4.362067 5.837625 6.227795 2.415368 5.566194 7.584019 1.394720 2.789709 8.232545 0.000000 10.343115 4.026560 2.680485 4.609979 6.793536 3.802689 4.750216 6.091179 6.567798 2.415329 5.929971 7.948049 2.789651 1.394798 8.638162 2.416015 0.000000 2.702213 8.527660 10.070764 3.525488 1.350926 4.667157 4.968336 4.234336 2.735837 5.906979 2.307210 2.374009 6.371333 6.874305 1.382859 7.659653 8.082946 0.000000 10.739475 2.738930 1.728561 4.946130 7.117896 4.303352 5.062228 6.522269 6.975836 2.789050 6.296075 8.363037 2.415878 2.415976 9.026672 1.394894 1.394927 8.428591 0.000000 6.678978 6.083937 6.460586 2.055378 3.830248 1.099259 2.162798 2.685277 2.980305 2.140159 2.714191 4.250532 3.412529 2.572447 5.051741 4.555380 3.965325 4.829406 4.774045 0.000000 6.595295 4.938532 6.691426 2.695387 4.272314 2.175968 1.097820 2.137285 2.834062 2.808716 3.049716 4.040235 2.828779 4.084073 5.049275 4.112120 5.058414 5.089330 5.069862 3.078088 0.000000 7.345389 5.599594 6.559738 3.403253 5.202314 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5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74381 1.22405 0.97441 1.00969 1.08909 0.92368 1.78295 1.80333 1.80270 0.22826 0.22697 0.22732 0.67921 0.93433 0.92305 0.52059 0.95060 0.95472 0.74382 1.22403 0.97460 1.00951 1.09158 0.91924 1.80158 1.79478 1.79226 0.22688 0.22785 0.22791 0.91460 0.82338 0.79312 0.88949 0.78855 0.73012 0.74382 1.22403 0.97453 1.00969 1.09091 0.91890 1.78299 1.80235 1.80330 0.22841 0.22724 0.22700 0.67786 0.91982 0.93370 0.52500 0.93585 0.94143 1.13230 0.85931 0.94605 0.90212 1.01828 1.13079 1.30556 0.17924 0.28587 0.44268 1.15973 0.83031 0.88893 0.74665 0.97515 1.03540 0.92512 -0.04026 0.19537 0.26861 1.17434 0.81392 0.74016 0.62070 0.86931 0.78119 0.94019 0.05497 0.04794 0.17013 1.17421 0.81420 0.72297 0.62327 0.88362 0.92943 0.88257 0.09876 0.25347 0.10020 1.17418 0.81415 0.72217 0.64394 0.88083 0.90011 0.93003 0.10092 0.15312 0.24223 1.17426 0.81405 0.75302 0.32215 0.92696 0.88456 0.82765 -0.17292 -0.00565 0.14269 1.17432 0.81387 0.75726 0.36792 0.90390 0.83780 0.87561 -0.16194 0.00193 -0.18868 1.17430 0.81397 0.77303 0.29141 0.80241 0.90950 0.85897 0.01534 0.16931 0.18563 1.17433 0.81395 0.75070 0.54755 0.93092 0.89245 0.81495 0.04585 0.11710 0.19470 1.17431 0.81391 0.75052 0.52737 0.91017 0.84247 0.89221 0.04925 0.16636 0.20702 1.17434 0.81401 0.75275 0.55046 0.92249 0.83873 0.87754 0.12914 0.23990 0.20434 1.17428 0.81397 0.74860 0.59588 0.80701 0.94135 0.88782 -0.08771 0.04018 0.18033 1.17432 0.81387 0.74159 0.65932 0.94012 0.83164 0.83775 -0.00102 0.12539 0.01535 1.17434 0.81402 0.75313 0.50354 0.93360 0.82602 0.87423 0.05817 0.13057 0.12339 1.17435 0.81407 0.76426 0.48123 0.87649 0.91698 0.82161 0.18424 0.17667 0.18906 1.17433 0.81390 0.74489 0.64136 0.80164 0.88855 0.91816 -0.06235 0.15882 0.07230 0.52194 0.24236 0.51547 0.24290 0.51462 0.23689 0.51570 0.24498 0.51554 0.23893 0.51581 0.21748 0.51359 0.21633 0.51890 0.23239 0.51458 0.22358 0.51751 0.21318 -0.9578 -5.0474 -0.9034 5.2163 -144.5539 -127.9157 -127.0098 -0.0223 7.4836 -2.6101 -11.3941 5.2441 6.1500 -0.0223 7.4836 -2.6101 -90.2961 -51.5222 36.5699 -36.1592 -37.7140 31.7710 -19.8398 -24.8528 11.0209 -14.4624 -12415.1802 -926.5639 -755.8869 -199.3579 171.6591 -136.1431 53.8331 109.7698 37.9392 -2082.4660 -2069.8723 -267.3006 37.7416 39.2615 -56.5347 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 0 304.51489999999984 AuxInfo=1/0/N:14,8,17,7,12,13,18,10,9,15,19,16,6,11,1,3,2,5,4/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.2/rA:29ClClClON2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s4s5s9;s9;s10;s10;s1s12;s2s13;s14;s5s15;s3s16s17;s6;s7;s7;s8;s8;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.633213 0.000000 12.662142 3.291594 0.000000 5.956038 5.222102 6.781964 0.000000 4.080465 6.778712 8.870457 2.301806 0.000000 6.846402 5.320933 6.159713 1.486217 3.656871 0.000000 6.589819 6.115358 6.873436 2.490207 4.168435 1.546884 0.000000 5.371245 7.453268 8.380772 2.969815 3.835301 2.528109 1.543476 0.000000 4.115539 7.440690 8.874388 2.481707 2.458605 2.858333 2.517261 1.521109 0.000000 8.225162 4.098356 4.641180 2.417248 4.711551 1.519690 2.558100 3.901849 4.304971 0.000000 4.559689 6.431229 8.147608 1.401643 1.354561 2.463259 2.837957 2.567461 1.427739 3.712195 0.000000 2.803672 8.654615 10.256996 3.727166 2.823685 4.263858 3.832185 2.570165 1.411764 5.708342 2.415690 0.000000 8.549000 2.774128 4.128593 2.738795 4.775501 2.553515 3.495237 4.816608 4.933221 1.412968 4.066391 6.261299 0.000000 9.383058 4.622444 4.097040 3.724209 6.021165 2.537614 3.288788 4.647353 5.350654 1.416617 4.953673 6.758299 2.442869 0.000000 1.819349 8.920188 10.855817 4.139012 2.415642 5.053701 4.916278 3.848776 2.433868 6.412740 2.740878 1.408250 6.748863 7.590947 0.000000 9.930416 1.810652 2.817847 4.136238 6.111607 3.843738 4.691511 6.110627 6.327872 2.443647 5.469739 7.659430 1.409139 2.812073 8.138848 0.000000 10.658315 4.120510 2.778611 4.849220 7.129817 3.838609 4.544065 5.981430 6.661211 2.454162 6.160963 8.072961 2.826535 1.409284 8.851481 2.440839 0.000000 2.802926 8.047036 10.202629 3.563820 1.359824 4.788280 5.027691 4.324316 2.804924 5.971035 2.332668 2.440683 6.088638 7.250451 1.409855 7.432421 8.412501 0.000000 10.904952 2.811307 1.810470 5.014911 7.169447 4.349815 5.124452 6.608575 7.078299 2.830957 6.377021 8.467425 2.448219 2.440025 9.093141 1.410788 1.410888 8.492824 0.000000 6.962049 6.109811 6.622856 2.104376 3.988755 1.110729 2.180096 2.725926 3.099669 2.163584 2.847483 4.413767 3.365605 2.732918 5.226165 4.546605 4.106086 5.033776 4.846949 0.000000 6.693558 5.663479 6.729637 2.720935 4.248030 2.169357 1.106068 2.196042 2.871223 2.796199 3.055611 4.076967 3.322238 3.680863 5.051018 4.453816 4.730911 5.096133 5.052415 3.085587 0.000000 7.513216 6.440646 6.672351 3.438787 5.243688 2.177077 1.104472 2.193851 3.475454 2.779552 3.901816 4.717350 3.892182 3.013377 5.899127 4.875466 4.212249 6.093134 5.010422 2.541933 1.782486 0.000000 5.710028 8.101027 8.724402 3.511202 4.399025 2.870874 2.182624 1.108935 2.165102 4.251665 3.173859 3.011368 5.366853 4.758197 4.294238 6.623957 6.144834 4.839759 6.958053 2.624213 3.099518 2.460891 0.000000 5.405800 8.081972 9.009822 3.911877 4.545663 3.490256 2.189482 1.105342 2.163696 4.730199 3.388111 2.754830 5.568219 5.411759 4.114464 6.803956 6.679279 4.825446 7.289494 3.780380 2.485985 2.597515 1.774134 0.000000 2.943705 9.512270 10.952797 4.645310 3.918558 4.944007 4.244967 2.797209 2.178724 6.405424 3.421971 1.095010 7.067194 7.334558 2.178686 8.445815 8.672826 3.436162 9.166149 5.029793 4.517901 4.962833 3.078807 2.618971 0.000000 7.856859 2.896401 4.992973 2.360053 4.026040 2.762387 3.650010 4.764615 4.573298 2.172999 3.539604 5.787749 1.092598 3.433231 6.096074 2.175280 3.918874 5.319162 3.438310 3.665384 3.324982 4.304848 5.447644 5.492397 6.674245 0.000000 9.405377 5.718625 4.944115 4.119890 6.343477 2.746504 3.294844 4.460778 5.350145 2.185901 5.181745 6.715204 3.440360 1.096301 7.664930 3.908246 2.165690 7.481983 3.427964 2.579439 3.939961 2.783319 4.333620 5.209018 7.174398 4.344818 0.000000 11.564234 4.978511 2.885932 5.835234 8.125957 4.718850 5.320364 6.713706 7.519092 3.449613 7.114424 8.925265 3.920150 2.182742 9.770488 3.427855 1.093696 9.390795 2.167359 4.833364 5.582084 4.811638 6.757577 7.371247 9.458876 5.012411 2.503665 0.000000 2.960812 8.494323 10.847167 4.399369 2.097571 5.725779 6.067813 5.417459 3.898878 6.806484 3.309960 3.442348 6.779532 8.116704 2.190846 8.062091 9.216606 1.094370 9.193736 5.967717 6.082844 7.144463 5.918447 5.902014 4.355432 5.925514 8.407185 10.217292 0.000000 0.8345302 0.0984678 0.0902944 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10731 NPrTT= 53076 LenC2= 8768 LenP2D= 27768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.33D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2048.18253528573 -2048.22795677893 -0.045421493201 -2048.42014687843 -0.192190099499 -2048.41455903498 0.005587843454 -2048.47239661800 -0.057837583018 -2048.47899302298 -0.006596404984 -2048.47932259081 -0.000329567828 -2048.47939710555 -0.000074514738 -2048.47939881378 -0.000001708234 -2048.47942442732 -0.000025613541 -2048.47942405052 0.000000376804 -2048.47942451811 -0.000000467588 -2048.47942486529 -0.000000347186 -2048.47942487854 -0.000000013249 -2048.47942487995 -0.000000001406 -2048.47942488011 -0.000000000160 -2048.47942488008 0.000000000025 -2048.47942488 17 2.042721985085e+03 -8.137935624146e+03 2.395424904532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.76846047e-01 -1.98580539e+00 -3.55420246e-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 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.047094767 0.002148725 -0.003358846 0.016437210 0.023714773 -0.026534469 0.038634698 0.008843151 -0.000471152 0.005143450 0.021480432 0.005342026 0.004129427 -0.000519432 0.000815864 0.024489766 -0.016818722 -0.007191673 -0.005081536 -0.003438771 -0.004002696 0.001470871 -0.003905436 -0.002529287 -0.008782578 -0.014448424 -0.006780629 -0.018673218 -0.002119154 0.004310442 -0.005891768 0.019027582 0.006645062 -0.002179720 -0.009283209 -0.006324001 -0.003837327 0.001909290 -0.003405769 0.001520786 -0.004669364 0.005546841 0.025998131 -0.008204404 -0.001751097 -0.013450874 -0.010212266 0.009716889 -0.001066529 -0.007106308 0.007756972 0.006739810 0.024029886 0.014196136 -0.014345709 -0.006971575 0.004944269 -0.001200999 -0.006372949 0.004490882 0.004855799 0.005043091 -0.002072869 0.005352369 -0.002495917 0.001257509 -0.001254378 -0.007622153 0.001797995 -0.004270994 -0.003191382 -0.004077177 -0.002324437 -0.004017540 -0.003194560 -0.001666674 0.003214538 -0.002947159 -0.003372047 -0.002816686 0.004039992 0.005601806 0.000012255 0.001825021 -0.005880571 0.004789968 0.001955483 0.047094767 0.011261877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2048.49978278500 -2048.50019505687 -0.000412271867 -2048.50019457995 0.000000476921 -2048.50019709852 -0.000002518565 -2048.50033010307 -0.000133004556 -2048.50033023608 -0.000000133006 -2048.50033003880 0.000000197277 -2048.50033054923 -0.000000510427 -2048.50033057313 -0.000000023907 -2048.50033057368 -0.000000000547 -2048.50033057365 0.000000000033 -2048.50033057375 -0.000000000102 -2048.50033057 12 2.041391445882e+03 -8.079681056958e+03 2.367159979458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.716087 -100.715207 -100.713505 -18.810401 -14.017881 -10.010005 -9.991243 -9.986625 -9.986173 -9.979080 -9.959139 -9.949768 -9.945623 -9.944683 -9.939417 -9.935938 -9.935556 -9.932664 -9.931472 -9.195005 -9.194112 -9.192433 -7.021114 -7.020010 -7.018565 -7.006980 -7.006356 -7.006017 -7.005786 -7.004436 -7.003727 -0.996403 -0.887388 -0.840753 -0.804593 -0.786862 -0.784207 -0.773471 -0.738053 -0.711751 -0.692683 -0.681001 -0.634070 -0.609141 -0.592840 -0.579272 -0.553875 -0.534366 -0.501605 -0.490659 -0.471352 -0.459996 -0.442965 -0.431664 -0.427650 -0.414703 -0.412208 -0.403510 -0.400124 -0.391850 -0.383658 -0.382969 -0.372834 -0.356229 -0.347209 -0.342213 -0.334238 -0.327136 -0.305346 -0.303692 -0.298280 -0.287482 -0.282931 -0.278557 -0.267988 -0.266719 -0.242977 -0.229413 -0.226362 -0.215976 -0.080102 -0.065514 -0.064720 -0.055489 -0.048611 -0.026064 0.009239 0.036920 0.058256 0.067244 0.070864 0.077921 0.090335 0.099602 0.107830 0.119927 0.128299 0.136289 0.144550 0.146679 0.155400 0.165288 0.167660 0.174604 0.188185 0.195090 0.199962 0.218591 0.223243 0.227477 0.240950 0.244894 0.255879 0.256578 0.266745 0.280124 0.287288 0.294532 0.302275 0.307752 0.311583 0.325436 0.328639 0.329831 0.336789 0.346171 0.351181 0.357833 0.363867 0.368800 0.374936 0.377446 0.379839 0.386943 0.388255 0.394638 0.400885 0.416825 0.427994 0.428322 0.443668 0.452522 0.462781 0.480800 0.487512 0.500465 0.507919 0.527376 0.527749 0.537819 0.565613 0.568530 0.592401 0.598479 0.606198 0.613207 0.620494 0.637712 0.651423 0.665272 0.670344 0.682369 0.689641 0.706549 0.710680 0.712698 0.718836 0.737045 0.748050 0.774526 0.818026 0.825464 0.845817 0.859347 0.881666 0.891837 0.906455 0.925846 0.937654 0.949244 0.963203 0.970695 0.984496 1.001278 1.017160 1.037817 1.043475 1.079563 1.095766 1.118100 1.146568 1.169109 1.176208 1.194852 1.212001 1.264261 1.289450 1.314184 1.356350 1.416709 1.436136 1.479642 1.819537 5.847293 5.850465 5.864805 5.883962 5.890157 5.893802 5.897214 5.912605 5.948781 8.746075 8.808764 8.899239 22.256952 22.323335 22.466949 22.493596 22.539409 22.561139 22.574371 22.604593 22.607251 22.641017 22.655213 22.676702 22.721196 22.760492 31.522759 41.558829 217.642100 217.712720 217.812360 137.016870 137.016897 137.016852 29.115275 22.045431 15.955633 15.958593 15.955955 15.955532 15.955571 15.955003 15.954968 15.953776 15.954084 15.954657 15.956611 15.954594 15.953419 15.956629 21.398248 21.398264 21.398243 20.478760 20.479084 20.478716 20.497771 20.498133 20.497841 20.497767 20.497718 20.498200 2.444417 1.902576 1.910676 2.355194 2.329076 2.448555 1.749138 1.832947 2.037118 1.984808 2.094468 1.783747 1.738034 1.580063 1.520135 1.820495 1.548748 1.453451 1.338223 1.486983 1.489424 1.322631 1.736170 1.403358 1.303726 1.597622 1.594831 1.549471 1.508511 1.299399 1.433386 1.357784 1.738957 1.594265 1.376323 1.499507 1.625286 1.970327 2.005849 1.775589 2.280057 2.372012 2.059910 2.524980 1.453911 1.542238 1.829523 1.936425 1.950303 1.593590 1.602073 1.515634 1.778785 2.640884 2.737611 2.929580 2.334499 1.632805 1.780638 1.333712 1.250634 1.298397 1.293441 1.652754 1.554887 1.288367 1.309590 1.383904 1.441022 1.255845 1.512272 1.547869 1.536174 1.620562 1.434220 1.315437 1.545060 1.351737 1.416072 1.856728 1.590696 1.297936 1.488625 1.599737 1.331009 1.402732 1.567362 1.412919 1.482391 1.737588 1.475923 1.884656 1.843070 1.577163 2.105217 2.006895 1.974156 1.914122 2.246533 1.695425 2.195174 2.248945 2.040240 1.753847 2.412900 1.949505 2.007925 1.958175 2.079884 2.021285 1.765928 2.001849 1.830843 1.848805 2.447054 2.705416 2.125004 2.903635 2.369949 2.592056 2.516422 2.434450 3.130880 2.477467 2.526991 2.852729 2.753892 2.514097 2.506937 2.804364 2.916886 2.679714 2.086967 2.957141 2.934460 2.637839 2.712263 2.476731 2.483041 2.866116 2.892285 2.597383 2.932986 2.861439 2.857546 2.860976 2.709892 3.049138 3.010960 2.907734 2.948834 3.034102 2.895949 2.969736 3.204060 2.950654 3.334977 2.735962 3.260134 2.907204 3.043353 3.060937 2.897512 3.386198 3.078964 3.165313 2.801154 2.965821 2.998189 3.164615 3.576074 5.448349 16.525194 16.519333 16.518183 16.515248 16.577455 16.516336 16.579666 16.579131 16.512275 34.835043 34.868905 34.910011 57.407357 57.405861 57.412156 57.413724 57.409463 57.409620 57.401721 57.400738 57.395663 57.387532 57.380715 57.397751 57.387723 57.383927 80.068871 105.841189 561.859919 561.937424 562.045548 2.041391445882D+03 PT2632.800S Mon Jul 3 03:47:05 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H 0.001246 0.026711 0.033170 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-0.13569 0.10119 1.46725 2.73787 -0.97574 -1.42289 -0.02911 0.86683 -2.31443 -0.33621 1.06621 -0.73994 -0.16959 0.00083 -0.00120 0.00095 -0.00056 0.00686 0.14843 -0.02668 -0.00062 0.00455 -0.06657 -0.28371 -0.00334 -0.11485 -0.06672 -0.06808 -0.03908 0.02848 -0.01284 -0.10896 -0.00753 -0.03332 0.04598 -0.03640 0.00677 0.05537 0.00468 -0.07395 -0.04631 -0.01371 -0.05893 -0.00072 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74384 1.22402 0.97470 1.01017 1.08941 0.93059 1.78195 1.80321 1.80226 0.22892 0.22721 0.22781 0.65862 0.92983 0.91216 0.57243 0.96521 0.97009 0.74384 1.22400 0.97486 1.00982 1.09323 0.92250 1.80230 1.78540 1.79960 0.22709 0.22871 0.22790 0.92066 0.70224 0.87963 0.92441 0.62998 0.91394 0.74384 1.22401 0.97480 1.00998 1.09250 0.92115 1.78174 1.80299 1.80259 0.22893 0.22714 0.22764 0.65642 0.92832 0.91800 0.55551 0.94328 0.96653 1.13236 0.85927 0.94664 0.92059 1.01184 1.11325 1.29733 0.21290 0.30831 0.45402 1.15972 0.83033 0.88697 0.74565 0.97794 1.07386 0.88294 -0.01299 0.16462 0.28710 1.17444 0.81394 0.74054 0.63498 0.85331 0.75583 0.94212 0.04008 0.04082 0.14792 1.17427 0.81421 0.72375 0.63562 0.87228 0.91057 0.88806 0.09756 0.21116 0.13292 1.17423 0.81418 0.72109 0.66762 0.86833 0.88479 0.93191 0.10589 0.14264 0.23422 1.17434 0.81409 0.75291 0.36024 0.91176 0.88654 0.80463 -0.17152 -0.07776 0.20092 1.17437 0.81391 0.75555 0.41657 0.89701 0.89998 0.79699 -0.16551 -0.19709 0.14118 1.17437 0.81402 0.77064 0.33543 0.78936 0.91641 0.83056 0.02175 0.15524 0.18547 1.17437 0.81399 0.75132 0.56365 0.92009 0.91877 0.78074 0.05403 0.09434 0.21618 1.17435 0.81395 0.75048 0.56506 0.91557 0.91964 0.78773 0.04147 0.17397 0.21332 1.17436 0.81406 0.74959 0.55376 0.91162 0.91118 0.79945 0.07295 0.20190 0.23750 1.17446 0.81398 0.74733 0.63917 0.75757 0.94339 0.84965 -0.05984 -0.04288 0.23075 1.17445 0.81390 0.74053 0.67904 0.93453 0.78288 0.82950 -0.05817 -0.03339 0.20108 1.17438 0.81407 0.75361 0.51945 0.93508 0.88888 0.79164 0.07177 0.05700 0.20018 1.17440 0.81412 0.76522 0.50441 0.86149 0.94818 0.78005 0.16847 0.15944 0.19888 1.17445 0.81394 0.74162 0.68060 0.76803 0.92176 0.85709 -0.06303 0.01763 0.20325 0.51385 0.25122 0.50958 0.24232 0.51200 0.25347 0.50981 0.25890 0.51095 0.24450 0.51086 0.22141 0.50487 0.18831 0.51458 0.24554 0.51082 0.22986 0.51190 0.21969 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 Cl Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H -0.052421 -0.010098 -0.005362 -0.256507 0.003847 -0.143974 -0.460408 -0.544897 0.343858 0.467051 0.006752 -0.287494 -0.355554 -0.426361 -0.053573 -0.064348 -0.206068 -0.374661 -0.115337 0.234921 0.248101 0.234531 0.231290 0.244547 0.267735 0.306820 0.239883 0.259320 0.268408 0.00000 -4.58422690e-01 -2.38408994e+00 -1.00393483e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1652 -6.0598 -0.2552 6.1760 -149.6581 -124.8064 -131.1496 -2.8576 4.0659 -1.9506 -14.4534 10.3983 4.0551 -2.8576 4.0659 -1.9506 -70.2132 -108.0535 39.6387 -35.6494 -74.6762 29.3154 -23.8979 -36.2534 14.5181 -12.1158 -12857.5711 -1471.5013 -368.1268 -330.1330 -120.9855 -246.4565 62.0134 -157.6895 78.1700 -2169.4750 -2104.2776 -306.6494 35.9616 -26.0429 -66.1305 0 -2048.5003306 6.694E-9 3.795E-5 -10.7457522,7.7308764,3.0148758,-2.1245634,3.0228612,-1.4502525 C01 [X(C14H10Cl3N1O1)] -0.4584227 -2.3840899 -0.1003935 @ -0.000075247 -0.000002986 -0.000008435 -0.000005358 0.000010319 -0.000000785 -0.000005100 -0.000005780 0.000000180 0.000014151 0.000119555 -0.000095917 -0.000003561 -0.000011218 0.000008424 0.000029427 -0.000155302 -0.000034665 0.000038926 0.000038757 0.000045236 -0.000046549 0.000016222 -0.000007566 0.000034291 0.000004261 0.000004305 0.000005619 0.000072735 0.000104520 -0.000021653 -0.000032359 0.000033167 -0.000037812 -0.000009120 0.000009629 -0.000008030 0.000028941 -0.000037838 -0.000045170 0.000001257 -0.000045378 0.000135108 -0.000000083 0.000021946 0.000013899 -0.000063927 0.000030901 0.000037160 0.000001999 -0.000014226 -0.000056527 -0.000017013 0.000019135 -0.000015368 0.000038397 -0.000012670 0.000003764 -0.000009968 -0.000005105 -0.000001767 0.000005123 0.000010041 0.000004273 0.000001093 -0.000022274 -0.000009639 -0.000009658 -0.000008631 0.000011211 0.000004392 -0.000008761 0.000006553 0.000003426 0.000000120 -0.000008816 -0.000014309 0.000016917 0.000007323 -0.000006805 0.000001429 -0.000011464 -0.000003222 -0.000005577 0.000010353 -0.000004731 0.000001879 304.51489999999984 AuxInfo=1/0/N:14,8,17,7,12,13,18,10,9,15,19,16,6,11,1,3,2,5,4/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.2/rA:29ClClClON2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s4s5s9;s9;s10;s10;s1s12;s2s13;s14;s5s15;s3s16s17;s6;s7;s7;s8;s8;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000128208 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H10Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.51489999999984 0 1 AuxInfo=1/0/N:14,8,17,7,12,13,18,10,9,15,19,16,6,11,1,3,2,5,4/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.2/rA:29ClClClON2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s4s5s9;s9;s10;s10;s1s12;s2s13;s14;s5s15;s3s16s17;s6;s7;s7;s8;s8;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19680.inp" -scrdir="/scratch/" chk=000128208-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 000128208 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 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000049 0.044200 0.016371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.008486e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1622.6293628629 234 532 234 80 80 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 29 29 29 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 0 304.51489999999984 AuxInfo=1/0/N:14,8,17,7,12,13,18,10,9,15,19,16,6,11,1,3,2,5,4/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.2/rA:29ClClClON2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s4s5s9;s9;s10;s10;s1s12;s2s13;s14;s5s15;s3s16s17;s6;s7;s7;s8;s8;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.633212 0.000000 12.662141 3.291594 0.000000 5.956038 5.222102 6.781964 0.000000 4.080464 6.778712 8.870457 2.301806 0.000000 6.846402 5.320932 6.159712 1.486217 3.656871 0.000000 6.589818 6.115358 6.873435 2.490207 4.168434 1.546883 0.000000 5.371245 7.453268 8.380772 2.969815 3.835300 2.528109 1.543476 0.000000 4.115539 7.440689 8.874387 2.481707 2.458605 2.858333 2.517261 1.521108 0.000000 8.225161 4.098356 4.641180 2.417247 4.711551 1.519690 2.558100 3.901848 4.304970 0.000000 4.559689 6.431228 8.147607 1.401643 1.354561 2.463260 2.837956 2.567460 1.427739 3.712195 0.000000 2.803672 8.654615 10.256997 3.727166 2.823684 4.263858 3.832185 2.570166 1.411765 5.708342 2.415691 0.000000 8.549000 2.774128 4.128593 2.738795 4.775500 2.553515 3.495236 4.816607 4.933220 1.412968 4.066390 6.261299 0.000000 9.383058 4.622444 4.097040 3.724209 6.021165 2.537614 3.288788 4.647353 5.350654 1.416618 4.953673 6.758300 2.442869 0.000000 1.819349 8.920187 10.855817 4.139012 2.415641 5.053701 4.916278 3.848775 2.433868 6.412739 2.740878 1.408249 6.748862 7.590947 0.000000 9.930415 1.810653 2.817846 4.136238 6.111607 3.843737 4.691510 6.110627 6.327871 2.443647 5.469738 7.659430 1.409139 2.812072 8.138847 0.000000 10.658315 4.120510 2.778611 4.849220 7.129817 3.838608 4.544065 5.981430 6.661211 2.454162 6.160962 8.072961 2.826535 1.409284 8.851480 2.440839 0.000000 2.802925 8.047036 10.202629 3.563821 1.359824 4.788280 5.027691 4.324315 2.804924 5.971035 2.332668 2.440683 6.088638 7.250452 1.409854 7.432422 8.412501 0.000000 10.904952 2.811307 1.810471 5.014910 7.169447 4.349814 5.124452 6.608574 7.078299 2.830957 6.377020 8.467425 2.448219 2.440025 9.093141 1.410787 1.410888 8.492824 0.000000 6.962049 6.109810 6.622856 2.104376 3.988755 1.110729 2.180095 2.725925 3.099669 2.163584 2.847483 4.413768 3.365605 2.732919 5.226165 4.546605 4.106085 5.033776 4.846949 0.000000 6.693558 5.663479 6.729637 2.720935 4.248030 2.169356 1.106068 2.196042 2.871223 2.796198 3.055610 4.076968 3.322237 3.680863 5.051018 4.453815 4.730910 5.096133 5.052415 3.085587 0.000000 7.513216 6.440645 6.672350 3.438787 5.243688 2.177076 1.104472 2.193852 3.475454 2.779551 3.901815 4.717351 3.892181 3.013376 5.899126 4.875465 4.212249 6.093134 5.010421 2.541932 1.782486 0.000000 5.710028 8.101026 8.724401 3.511202 4.399024 2.870873 2.182623 1.108935 2.165101 4.251664 3.173858 3.011369 5.366852 4.758197 4.294237 6.623956 6.144833 4.839759 6.958053 2.624213 3.099517 2.460891 0.000000 5.405800 8.081971 9.009822 3.911878 4.545663 3.490256 2.189482 1.105342 2.163696 4.730198 3.388111 2.754831 5.568218 5.411759 4.114464 6.803955 6.679279 4.825446 7.289493 3.780380 2.485985 2.597515 1.774134 0.000000 2.943706 9.512270 10.952796 4.645310 3.918557 4.944007 4.244967 2.797209 2.178724 6.405424 3.421971 1.095010 7.067193 7.334558 2.178685 8.445814 8.672826 3.436162 9.166148 5.029793 4.517901 4.962833 3.078807 2.618971 0.000000 7.856859 2.896401 4.992973 2.360053 4.026040 2.762387 3.650010 4.764615 4.573298 2.172999 3.539604 5.787750 1.092597 3.433231 6.096074 2.175280 3.918874 5.319163 3.438310 3.665383 3.324982 4.304848 5.447644 5.492397 6.674245 0.000000 9.405377 5.718624 4.944114 4.119890 6.343477 2.746504 3.294844 4.460778 5.350144 2.185901 5.181745 6.715205 3.440359 1.096300 7.664930 3.908246 2.165689 7.481983 3.427963 2.579439 3.939961 2.783319 4.333620 5.209018 7.174398 4.344817 0.000000 11.564234 4.978511 2.885932 5.835234 8.125958 4.718850 5.320364 6.713706 7.519092 3.449613 7.114424 8.925266 3.920150 2.182742 9.770488 3.427855 1.093696 9.390796 2.167359 4.833364 5.582084 4.811638 6.757576 7.371247 9.458876 5.012411 2.503665 0.000000 2.960811 8.494322 10.847166 4.399370 2.097571 5.725779 6.067813 5.417459 3.898879 6.806484 3.309960 3.442348 6.779532 8.116705 2.190846 8.062090 9.216606 1.094371 9.193736 5.967717 6.082845 7.144464 5.918447 5.902014 4.355432 5.925515 8.407185 10.217292 0.000000 C14H10Cl3NO 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 0 304.51489999999984 AuxInfo=1/0/N:14,8,17,7,12,13,18,10,9,15,19,16,6,11,1,3,2,5,4/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.2/rA:29ClClClON2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s4s5s9;s9;s10;s10;s1s12;s2s13;s14;s5s15;s3s16s17;s6;s7;s7;s8;s8;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8345302 0.0984678 0.0902944 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= 10731 NPrTT= 53076 LenC2= 8768 LenP2D= 27768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.33D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2048.24039815280 -2048.26871549501 -0.028317342214 -2048.44360666046 -0.174891165450 -2048.43398823492 0.009618425543 -2048.48958763004 -0.055599395122 -2048.49972911335 -0.010141483310 -2048.50002829333 -0.000299179977 -2048.50011649566 -0.000088202335 -2048.50011959827 -0.000003102610 -2048.50033871072 -0.000219112449 -2048.50033840835 0.000000302377 -2048.50033877983 -0.000000371481 -2048.50033912850 -0.000000348673 -2048.50033915614 -0.000000027645 -2048.50033915736 -0.000000001219 -2048.50033915757 -0.000000000202 -2048.50033915751 0.000000000056 -2048.50033916 17 2.041391261712e+03 -8.079680892760e+03 2.367159929028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 939524096 MDV= 561336773 LenX= 561336773 LenY= 561281576 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= 27495 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384498982. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.37D-14 1.11D-09 XBig12= 5.12D+02 1.05D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.37D-14 1.11D-09 XBig12= 1.28D+02 2.04D+00. 87 vectors produced by pass 2 Test12= 1.37D-14 1.11D-09 XBig12= 7.77D-01 1.77D-01. 87 vectors produced by pass 3 Test12= 1.37D-14 1.11D-09 XBig12= 1.55D-03 4.09D-03. 80 vectors produced by pass 4 Test12= 1.37D-14 1.11D-09 XBig12= 3.29D-07 4.18D-05. 17 vectors produced by pass 5 Test12= 1.37D-14 1.11D-09 XBig12= 4.35D-11 3.97D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.11D-09 XBig12= 5.24D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.747 6.344 180.838 3.258 -0.226 92.864 487.034 2.040 373.852 12.008 -1.041 157.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2096.100S Mon Jul 3 03:56:03 2017 -100.71608 -100.71521 -100.71351 -18.81039 -14.01788 -10.01001 -9.99124 -9.98663 -9.98618 -9.97908 -9.95914 -9.94978 -9.94563 -9.94468 -9.93942 -9.93595 -9.93555 -9.93267 -9.93148 -9.19500 -9.19412 -9.19244 -7.02111 -7.02002 -7.01857 -7.00697 -7.00635 -7.00602 -7.00579 -7.00444 -7.00373 -0.99640 -0.88739 -0.84075 -0.80460 -0.78686 -0.78421 -0.77348 -0.73805 -0.71175 -0.69268 -0.68100 -0.63407 -0.60914 -0.59284 -0.57927 -0.55388 -0.53437 -0.50160 -0.49066 -0.47136 -0.46000 -0.44297 -0.43166 -0.42765 -0.41470 -0.41221 -0.40351 -0.40012 -0.39185 -0.38366 -0.38297 -0.37283 -0.35623 -0.34721 -0.34221 -0.33424 -0.32714 -0.30534 -0.30369 -0.29828 -0.28748 -0.28293 -0.27855 -0.26799 -0.26672 -0.24298 -0.22941 -0.22636 -0.21598 -0.08011 -0.06552 -0.06472 -0.05549 -0.04861 -0.02607 0.00924 0.03692 0.05825 0.06725 0.07086 0.07792 0.09033 0.09960 0.10783 0.11993 0.12830 0.13629 0.14455 0.14668 0.15539 0.16528 0.16766 0.17460 0.18818 0.19509 0.19995 0.21858 0.22323 0.22747 0.24095 0.24489 0.25586 0.25657 0.26673 0.28012 0.28728 0.29451 0.30226 0.30775 0.31157 0.32541 0.32863 0.32983 0.33679 0.34618 0.35118 0.35785 0.36386 0.36879 0.37495 0.37745 0.37985 0.38693 0.38825 0.39465 0.40088 0.41683 0.42799 0.42832 0.44367 0.45254 0.46279 0.48080 0.48753 0.50046 0.50793 0.52738 0.52774 0.53782 0.56563 0.56852 0.59240 0.59848 0.60621 0.61322 0.62051 0.63772 0.65142 0.66528 0.67033 0.68238 0.68965 0.70655 0.71069 0.71270 0.71882 0.73706 0.74807 0.77452 0.81804 0.82547 0.84581 0.85935 0.88167 0.89184 0.90645 0.92584 0.93764 0.94924 0.96322 0.97070 0.98451 1.00126 1.01716 1.03780 1.04347 1.07956 1.09575 1.11806 1.14657 1.16909 1.17621 1.19484 1.21199 1.26425 1.28947 1.31419 1.35637 1.41671 1.43616 1.47966 1.81955 5.84729 5.85047 5.86481 5.88397 5.89016 5.89383 5.89720 5.91261 5.94877 8.74607 8.80875 8.89924 22.25695 22.32333 22.46695 22.49360 22.53941 22.56114 22.57437 22.60459 22.60725 22.64102 22.65521 22.67670 22.72119 22.76049 31.52276 41.55883 217.64210 217.71271 217.81236 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 Cl Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H -0.052460 -0.010105 -0.005347 -0.256515 0.003889 -0.143585 -0.460813 -0.544730 0.343871 0.467110 0.006626 -0.287557 -0.355704 -0.426365 -0.053489 -0.064306 -0.206048 -0.374727 -0.115404 0.234820 0.248176 0.234581 0.231267 0.244559 0.267760 0.306839 0.239900 0.259325 0.268433 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O N C C C C C C C C C C C C C C -0.052460 -0.010105 -0.005347 -0.256515 0.003889 0.091234 0.021943 -0.068904 0.343871 0.467110 0.006626 -0.019797 -0.048865 -0.186465 -0.053489 -0.064306 0.053277 -0.106294 -0.115404 0.00000 5.60684274e-01 -2.32897292e+00 4.06678845e-01 2.99747064e+02 6.34357146e+00 1.80837789e+02 3.25775530e+00 -2.26172848e-01 9.28635338e+01 -5.4016 -0.5073 -0.0017 -0.0013 -0.0010 6.0350 14.5164 23.5885 46.2050 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3972 23.5150 46.1995 80.9373 126.0772 139.2202 157.3318 173.5819 184.9347 200.7560 216.5361 240.7750 324.8119 339.0515 349.3515 385.2312 413.8274 423.2106 436.4485 445.2625 464.8684 472.1198 518.5254 540.0744 581.7439 605.6102 624.3798 659.9145 692.3191 713.5667 738.2346 748.2830 814.4188 835.1405 863.7903 878.5519 894.8678 908.4167 916.5613 930.7227 951.9521 986.1694 1005.2160 1045.3591 1064.1295 1097.2369 1117.8112 1139.3156 1143.9548 1168.3774 1198.5744 1213.1981 1229.4235 1249.5786 1255.5399 1287.1922 1316.2009 1318.4265 1334.0739 1346.0337 1375.0391 1383.3605 1391.7840 1417.0112 1455.4380 1458.8904 1463.1369 1537.0669 1572.3831 1584.1422 1600.8132 2963.9791 2975.5645 3009.2590 3043.6064 3075.3252 3131.5150 3151.9903 3156.9318 3170.7380 3184.1004 6.0918 14.1532 10.2918 8.7365 6.7005 3.7075 10.3898 6.5263 17.6584 13.0579 3.5236 3.7568 5.2264 8.7741 8.6070 6.2396 3.6174 7.5268 3.6430 3.4196 7.3119 5.2931 5.1906 3.6078 5.1174 3.1195 9.2438 7.2627 4.5295 4.0054 5.6168 6.5868 1.4860 2.1463 5.6311 2.7502 1.4880 1.4048 1.4655 3.0319 1.3571 3.0774 5.0323 2.6479 2.6412 2.0239 2.0021 3.8897 1.5939 1.3504 1.4101 1.7826 3.0009 1.3485 1.4598 1.3845 2.1898 1.5736 2.3190 1.9071 5.3770 2.7744 4.5134 2.2566 1.1205 1.3460 1.8951 6.8634 8.0192 7.3273 6.6528 1.0836 1.0653 1.0622 1.0951 1.1031 1.0899 1.0932 1.0935 1.0954 1.0923 0.0007 0.0046 0.0129 0.0337 0.0628 0.0423 0.1515 0.1159 0.3558 0.3101 0.0973 0.1283 0.3249 0.5943 0.6189 0.5456 0.3650 0.7943 0.4089 0.3994 0.9310 0.6951 0.8223 0.6200 1.0204 0.6741 2.1232 1.8635 1.2791 1.2016 1.8036 2.1730 0.5807 0.8820 2.4755 1.2507 0.7021 0.6830 0.7254 1.5474 0.7246 1.7633 2.9960 1.7048 1.7621 1.4356 1.4739 2.9748 1.2290 1.0861 1.1935 1.5459 2.6724 1.2406 1.3558 1.3516 2.2351 1.6116 2.4317 2.0358 5.9899 3.1282 5.1511 2.6697 1.3985 1.6879 2.3904 9.5538 11.6814 10.8339 10.0447 5.6088 5.5572 5.6674 5.9772 6.1470 6.2973 6.3993 6.4210 6.4883 6.5249 1.2997 0.3535 0.3682 0.0093 1.1430 2.5109 0.7723 0.2900 0.0619 0.4179 0.1744 0.3727 1.7778 5.8737 0.6666 9.2997 1.7901 1.1279 1.1054 9.4917 7.0543 3.3528 0.9133 4.0041 12.5332 1.6815 37.1031 11.0713 6.1418 10.8481 19.0438 13.1964 41.2669 12.2438 31.2598 4.3754 29.0299 3.5047 10.1029 51.7590 0.4646 50.8175 34.4064 33.4482 53.9110 1.1645 28.1823 71.7961 39.0945 5.7026 31.2373 9.7309 318.5650 0.5651 53.0151 4.9215 4.4417 18.1443 9.7889 28.3809 15.3039 45.9017 23.1247 263.1155 13.2396 33.9992 62.1599 32.8313 14.6376 1.6710 3.4535 20.1063 27.4592 18.6735 19.9123 23.4974 9.0862 1.9041 7.8988 2.5131 3.8536 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 -0.06 0.20 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