Gaussian 09 GINC-KIMIK2073 CBGUSER 000102851 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 368.2779999999999 0 1 AuxInfo=1/0/N:14,15,9,13,8,17,16,11,10,12,5,7,6,2,1,3,4/E:(16,17)/CRV:6.3,7.3/rA:24ClClClClClClClCCCCCCCCC3C3HHHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s3s4s10s11;s5s8;s9;s13s14;s6s10;s7s11s16;s8;s9;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28312.inp" -scrdir="/scratch/" chk=000102851.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 15 16 10 11 12 12 13 16 17 9 10 13 18 11 14 19 12 16 12 17 15 20 15 21 22 23 24 17 1.7542 1.7523 1.7943 1.8058 1.7656 1.6938 1.6936 1.5725 1.5718 1.5338 1.0985 1.5653 1.5334 1.0977 1.5698 1.5149 1.5627 1.5153 1.5244 1.0974 1.5272 1.0974 1.0937 1.094 1.0953 1.3388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 13 8 8 8 11 11 14 1 1 1 8 8 12 2 2 2 9 9 12 3 3 3 4 4 10 5 5 5 8 8 15 9 9 9 15 15 21 13 13 13 14 14 23 6 6 10 7 7 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 10 13 18 13 18 18 11 14 19 14 19 19 8 12 16 12 16 16 9 12 17 12 17 17 4 10 11 10 11 11 8 15 20 15 20 20 15 21 22 21 22 22 14 23 24 23 24 24 10 17 17 11 16 16 102.1029 104.4719 109.5511 123.473 109.0835 107.4324 102.7599 106.6814 110.0406 117.9315 110.3547 108.7203 114.3634 114.2007 116.6193 101.4304 109.6157 98.537 113.8105 115.2923 116.4109 101.8248 108.8369 98.779 106.0941 115.0653 114.805 114.6339 114.4974 91.7157 115.6482 112.9465 105.9541 106.288 107.9518 107.7304 106.2026 108.782 113.5749 108.6394 112.5452 106.9796 103.7576 112.3013 111.7958 110.9034 111.2259 106.9404 124.807 127.7227 107.461 124.5951 127.9471 107.4578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 10 10 10 13 13 13 18 18 18 9 9 9 13 13 13 18 18 18 9 9 9 10 10 10 18 18 18 8 8 8 14 14 14 19 19 19 8 8 8 11 11 11 19 19 19 1 1 1 8 8 8 16 16 16 1 1 8 8 12 12 2 2 2 9 9 9 17 17 17 2 2 9 9 12 12 5 5 5 8 8 8 20 20 20 9 9 9 21 21 21 22 22 22 6 6 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 11 14 19 11 14 19 11 14 19 1 12 16 1 12 16 1 12 16 5 15 20 5 15 20 5 15 20 2 12 17 2 12 17 2 12 17 15 21 22 15 21 22 15 21 22 3 4 11 3 4 11 3 4 11 6 17 6 17 6 17 3 4 10 3 4 10 3 4 10 7 16 7 16 7 16 14 23 24 14 23 24 14 23 24 13 23 24 13 23 24 13 23 24 7 11 7 11 0.8894 -123.8076 118.4205 130.5257 5.8286 -111.9433 -114.6408 120.6621 2.8903 -161.3313 -37.918 65.5464 82.041 -154.5457 -51.0813 -45.4605 77.9528 -178.5828 -152.0189 -25.8003 89.5515 -36.5356 89.6829 -154.9652 91.6669 -142.1146 -26.7627 161.3624 36.6475 -67.0138 -81.6892 153.5959 49.9346 44.054 -80.6609 175.6779 16.123 -100.6444 140.3468 -98.7017 144.5309 25.5221 134.7608 17.9934 -101.0153 63.4272 -60.018 -178.0593 -60.0971 176.4577 58.4164 -172.2259 64.3289 -53.7124 -20.1965 158.768 111.7533 -69.2822 -142.8059 36.1586 -62.8677 60.239 178.3972 60.8518 -176.0415 -57.8834 172.3283 -64.565 53.5931 20.0101 -159.8891 -110.2077 69.8931 144.0229 -35.8763 163.8793 44.0477 -76.164 36.0436 -83.788 156.0003 -79.4582 160.7102 40.4985 -31.9223 88.8564 -152.2657 84.9407 -154.2806 -35.4027 -156.783 -36.0043 82.8737 -1.2758 178.619 179.7991 -0.3061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 10440 NPrTT= 47957 LenC2= 8900 LenP2D= 26732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.08D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00455 0.00555 0.01189 0.01586 0.01854 0.02135 0.02197 0.03202 0.03481 0.03655 0.04042 0.04354 0.04601 0.04858 0.05023 0.05280 0.05415 0.05644 0.05823 0.05952 0.06441 0.06794 0.06916 0.07320 0.07799 0.08022 0.08265 0.08400 0.08638 0.09849 0.10384 0.10668 0.10875 0.12977 0.13077 0.14151 0.17187 0.18288 0.19656 0.19795 0.22634 0.23189 0.23370 0.25020 0.25243 0.25866 0.26358 0.27056 0.27468 0.27618 0.28181 0.28931 0.29055 0.30123 0.30256 0.31923 0.33321 0.33903 0.33983 0.33998 0.34006 0.34313 0.34392 0.34480 0.36689 0.52267 RFO step: Lambda=-9.91729026D-07. 1 2 3 0.00166044 0.00000123 0.00000000 0.00000101 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.46563 3.47271 3.52096 3.49319 3.56202 3.34055 3.35104 3.00541 2.98575 2.92632 2.08173 2.97144 2.94438 2.08127 2.99509 2.90104 2.96751 2.89655 2.91156 2.08311 2.93934 2.08750 2.08519 2.08316 2.08385 2.57174 1.79079 1.81051 1.95127 2.12039 1.85723 1.92841 1.79041 1.87181 1.93976 2.02237 1.87834 1.95481 2.00409 1.99999 2.02734 1.74488 1.92804 1.72029 1.98257 2.03379 2.01733 1.76666 1.90564 1.72676 1.86911 1.99074 1.98520 1.99636 2.00547 1.61341 2.01199 1.96082 1.79521 1.88129 1.88309 1.92864 1.85474 1.90099 1.95603 1.92229 1.96106 1.86866 1.80053 1.92831 1.94444 1.94703 1.96688 1.87730 2.18779 2.22531 1.86999 2.17313 2.22992 1.87882 0.02860 -2.10963 2.03158 2.24998 0.11175 -2.03022 -1.95507 2.18988 0.04791 -2.82113 -0.67167 1.12818 1.45530 -2.67843 -0.87857 -0.76947 1.38000 -3.10334 -2.65700 -0.45128 1.63176 -0.66028 1.54543 -2.65471 1.53244 -2.54503 -0.46199 2.82719 0.63334 -1.17643 -1.42304 2.66630 0.85653 0.77996 -1.41389 3.05953 0.25879 -1.81170 2.40714 -1.72798 2.48471 0.42037 2.39142 0.32092 -1.74342 1.13659 -1.02350 -3.09735 -1.01574 3.10735 1.03350 -2.98235 1.14074 -0.93311 -0.38533 2.77058 1.93681 -1.19047 -2.52993 0.62598 -1.12866 1.03439 3.10058 1.03060 -3.08952 -1.02334 2.98077 -1.13936 0.92683 0.39353 -2.79965 -1.86713 1.22287 2.57882 -0.61436 2.84997 0.76690 -1.31877 0.61453 -1.46854 2.72898 -1.43931 2.76080 0.67514 -0.52670 1.54339 -2.62584 1.52972 -2.68338 -0.56943 -2.67188 -0.60180 1.51216 -0.05066 -3.13848 3.07622 -0.01160 0.00004 0.00002 0.00010 -0.00006 0.00014 0.00003 -0.00001 0.00014 0.00017 0.00013 0.00000 0.00004 -0.00004 0.00001 0.00003 0.00015 0.00008 0.00003 0.00007 0.00002 0.00005 0.00001 0.00006 0.00003 0.00000 0.00010 -0.00002 0.00001 0.00000 0.00005 0.00002 -0.00006 0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00007 -0.00009 0.00001 0.00004 -0.00004 0.00000 0.00007 -0.00008 0.00003 -0.00002 0.00001 -0.00004 -0.00003 0.00006 0.00007 0.00003 -0.00004 -0.00006 -0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00004 -0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00007 -0.00005 -0.00002 -0.00005 0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00007 0.00003 0.00004 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00007 -0.00003 -0.00001 -0.00009 0.00000 0.00002 -0.00007 -0.00004 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00005 0.00001 -0.00003 0.00000 0.00001 -0.00007 -0.00004 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00006 -0.00004 -0.00002 -0.00010 -0.00008 -0.00007 0.00000 -0.00002 0.00009 0.00007 0.00005 0.00003 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00008 0.00009 0.00007 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00002 0.00004 -0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00024 0.00021 0.00002 0.00023 -0.00043 0.00034 0.00037 -0.00023 0.00031 0.00016 -0.00002 0.00002 0.00006 -0.00005 -0.00024 0.00001 0.00016 -0.00022 0.00003 0.00001 -0.00009 -0.00004 -0.00003 -0.00005 -0.00003 -0.00002 0.00003 -0.00015 -0.00005 0.00030 0.00009 -0.00022 -0.00005 0.00001 0.00023 0.00001 -0.00024 0.00005 -0.00001 -0.00010 -0.00006 0.00000 0.00056 -0.00045 -0.00002 0.00006 -0.00005 0.00052 -0.00036 -0.00012 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0.00014 0.00022 0.00027 0.00009 0.00017 0.00023 -0.00036 -0.00096 -0.00016 -0.00076 -0.00030 -0.00028 0.00018 -0.00047 0.00097 -0.00047 -0.00059 0.00035 -0.00011 -0.00004 0.00004 -0.00006 -0.00009 0.00010 0.00044 0.00049 0.00018 0.00038 0.00007 0.00003 0.00034 0.00009 0.00015 0.00014 0.00005 0.00027 0.00008 0.00015 -0.00019 0.00009 0.00000 -0.00014 0.00021 -0.00002 -0.00037 0.00018 0.00017 -0.00017 0.00013 0.00015 0.00004 -0.00011 0.00009 -0.00039 0.00022 -0.00003 0.00002 0.00001 0.00046 -0.00078 0.00050 -0.00007 -0.00035 -0.00021 -0.00031 0.00035 0.00023 -0.00012 -0.00020 -0.00023 -0.00004 0.00039 -0.00009 -0.00021 0.00013 0.00017 -0.00003 0.00002 0.00023 -0.00020 -0.00012 0.00003 0.00003 0.00003 0.00002 -0.00007 0.00007 -0.00008 -0.00012 0.00017 0.00045 0.00014 0.00060 0.00066 0.00035 0.00081 0.00049 0.00018 0.00064 -0.00024 -0.00006 -0.00052 -0.00054 -0.00036 -0.00082 -0.00042 -0.00024 -0.00070 -0.00001 -0.00018 0.00014 0.00026 0.00009 0.00040 0.00020 0.00003 0.00034 -0.00051 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0.00044 0.00058 0.00012 0.00010 0.00024 0.00019 0.00018 0.00031 -0.00114 -0.00129 0.00068 0.00052 3.46557 3.47264 3.52117 3.49295 3.56255 3.34042 3.35082 3.00552 2.98594 2.92643 2.08174 2.97140 2.94435 2.08132 2.99529 2.90155 2.96784 2.89672 2.91166 2.08316 2.93958 2.08755 2.08532 2.08325 2.08388 2.57198 1.79090 1.81051 1.95103 2.12078 1.85732 1.92805 1.79057 1.87180 1.93963 2.02256 1.87827 1.95468 2.00421 2.00005 2.02732 1.74477 1.92870 1.71945 1.98277 2.03383 2.01730 1.76719 1.90574 1.72586 1.86934 1.99089 1.98539 1.99591 2.00501 1.61372 2.01241 1.96103 1.79505 1.88092 1.88291 1.92871 1.85477 1.90070 1.95615 1.92224 1.96121 1.86867 1.80061 1.92821 1.94429 1.94715 1.96687 1.87734 2.18783 2.22516 1.87012 2.17304 2.22993 1.87890 0.03010 -2.10842 2.03303 2.25197 0.11345 -2.02828 -1.95363 2.19104 0.04930 -2.82203 -0.67251 1.12655 1.45412 -2.67955 -0.88049 -0.77054 1.37898 -3.10515 -2.65868 -0.45267 1.63016 -0.66161 1.54440 -2.65596 1.53122 -2.54595 -0.46313 2.82605 0.63167 -1.17735 -1.42400 2.66482 0.85579 0.77892 -1.41545 3.05871 0.25740 -1.81291 2.40604 -1.72967 2.48320 0.41897 2.38978 0.31947 -1.74477 1.13599 -1.02417 -3.09753 -1.01645 3.10657 1.03321 -2.98350 1.13952 -0.93384 -0.38410 2.77004 1.93887 -1.19018 -2.52819 0.62595 -1.12786 1.03529 3.10100 1.03207 -3.08796 -1.02225 2.98223 -1.13781 0.92790 0.39317 -2.79986 -1.86783 1.22232 2.57787 -0.61516 2.85095 0.76774 -1.31782 0.61509 -1.46811 2.72951 -1.43835 2.76162 0.67607 -0.52624 1.54383 -2.62527 1.52984 -2.68328 -0.56919 -2.67169 -0.60162 1.51247 -0.05180 -3.13977 3.07690 -0.01107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000046 0.008842 0.001660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.736879e-06 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 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 15 16 10 11 12 12 13 16 17 9 10 13 18 11 14 19 12 16 12 17 15 20 15 21 22 23 24 17 1.8339 1.8377 1.8632 1.8485 1.8849 1.7677 1.7733 1.5904 1.58 1.5485 1.1016 1.5724 1.5581 1.1014 1.5849 1.5352 1.5703 1.5328 1.5407 1.1023 1.5554 1.1047 1.1034 1.1024 1.1027 1.3609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 9 9 9 10 10 13 8 8 8 11 11 14 1 1 1 8 8 12 2 2 2 9 9 12 3 3 3 4 4 10 5 5 5 8 8 15 9 9 9 15 15 21 13 13 13 14 14 23 6 6 10 7 7 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 10 13 18 13 18 18 11 14 19 14 19 19 8 12 16 12 16 16 9 12 17 12 17 17 4 10 11 10 11 11 8 15 20 15 20 20 15 21 22 21 22 22 14 23 24 23 24 24 10 17 17 11 16 16 102.6046 103.7347 111.7994 121.4896 106.4116 110.4896 102.5828 107.2467 111.1401 115.8733 107.6208 112.0022 114.8256 114.5912 116.1581 99.9745 110.4688 98.5654 113.593 116.5274 115.5847 101.2219 109.1849 98.9359 107.0923 114.0607 113.7435 114.3831 114.905 92.4418 115.2784 112.3466 102.858 107.7898 107.8932 110.5027 106.2685 108.9185 112.0722 110.1389 112.3605 107.0664 103.1625 110.484 111.408 111.5565 112.694 107.5612 125.3511 127.5008 107.1423 124.5109 127.7647 107.6486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 10 10 10 13 13 13 18 18 18 9 9 9 13 13 13 18 18 18 9 9 9 10 10 10 18 18 18 8 8 8 14 14 14 19 19 19 8 8 8 11 11 11 19 19 19 1 1 1 8 8 8 16 16 16 1 1 8 8 12 12 2 2 2 9 9 9 17 17 17 2 2 9 9 12 12 5 5 5 8 8 8 20 20 20 9 9 9 21 21 21 22 22 22 6 6 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 11 14 19 11 14 19 11 14 19 1 12 16 1 12 16 1 12 16 5 15 20 5 15 20 5 15 20 2 12 17 2 12 17 2 12 17 15 21 22 15 21 22 15 21 22 3 4 11 3 4 11 3 4 11 6 17 6 17 6 17 3 4 10 3 4 10 3 4 10 7 16 7 16 7 16 14 23 24 14 23 24 14 23 24 13 23 24 13 23 24 13 23 24 7 11 7 1.6386 -120.8728 116.4009 128.9144 6.403 -116.3233 -112.0175 125.4711 2.7448 -161.6391 -38.484 64.64 83.3824 -153.4625 -50.3384 -44.0872 79.0679 -177.808 -152.2348 -25.8565 93.4928 -37.8315 88.5468 -152.1039 87.8023 -145.8195 -26.4702 161.9858 36.2877 -67.4042 -81.5343 152.7676 49.0757 44.6882 -81.0099 175.2981 14.8276 -103.8029 137.9189 -99.0062 142.3633 24.0851 137.018 18.3876 -99.8906 65.1221 -58.6425 -177.4653 -58.1976 178.0378 59.215 -170.876 65.3595 -53.4633 -22.0777 158.7423 110.971 -68.209 -144.9542 35.8658 -64.6676 59.2664 177.6502 59.0493 -177.0166 -58.6329 170.7856 -65.2804 53.1033 22.5475 -160.4082 -106.9788 70.0655 147.7556 -35.2001 163.2912 43.94 -75.5597 35.21 -84.1412 156.3591 -82.4666 158.1822 38.6826 -30.1776 88.4295 -150.4498 87.6465 -153.7464 -32.6256 -153.0877 -34.4806 86.6402 -2.9024 -179.8214 176.2545 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2779999999999 AuxInfo=1/0/N:14,15,9,13,8,17,16,11,10,12,5,7,6,2,1,3,4/E:(16,17)/CRV:6.3,7.3/rA:24ClClClClClClClCCCCCCCCC3C3HHHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s3s4s10s11;s5s8;s9;s13s14;s6s10;s7s11s16;s8;s9;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.517924 0.000000 3.488847 3.492552 0.000000 3.446883 3.462652 2.876955 0.000000 3.521206 6.513566 5.669079 6.091463 0.000000 3.313276 5.455023 5.543499 4.151854 3.596561 0.000000 5.461084 3.301233 5.541543 4.168979 5.605830 3.416640 0.000000 2.796911 4.055446 3.081574 4.129694 2.795373 3.835269 4.468082 0.000000 4.057630 2.781307 3.085259 4.123038 4.046371 4.466334 3.802494 1.572486 0.000000 1.754178 3.937530 2.840869 2.844034 3.303906 2.844853 3.970866 1.571841 2.445376 0.000000 3.930748 1.752324 2.830907 2.836019 4.820113 3.970288 2.842216 2.451593 1.565338 2.247928 0.000000 2.792717 2.802201 1.794298 1.805804 4.798189 3.892810 3.896944 2.431685 2.427897 1.569838 1.562658 0.000000 3.673259 5.129588 4.598107 5.473566 1.765577 3.987606 4.870217 1.533797 2.455754 2.735442 3.574901 3.873819 0.000000 5.130800 3.567065 4.614475 5.396599 4.014122 4.781904 3.785812 2.491639 1.533385 3.538036 2.655220 3.829683 2.400706 0.000000 4.759319 4.757575 5.293906 5.812077 2.745846 4.074128 4.058932 2.447005 2.447544 3.440641 3.453695 4.309578 1.524394 1.527195 0.000000 2.784522 3.889544 4.029729 3.049187 3.523675 1.693762 2.729271 2.522797 2.896987 1.514932 2.303360 2.337838 3.153254 3.515708 3.261114 0.000000 3.889485 2.780065 4.026845 3.048670 4.441429 2.726883 1.693563 2.908611 2.505584 2.303136 1.515259 2.336811 3.615614 3.013233 3.264844 1.338768 0.000000 2.889831 4.574642 2.769998 4.498250 3.260413 4.734855 5.486013 1.098481 2.198972 2.192346 3.153574 2.793826 2.137449 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-0.37804 0.76758 -0.11717 0.00321 0.02821 -0.01153 0.02745 -0.03136 -0.00736 0.01944 -0.01784 0.00307 0.03060 -0.05025 0.01300 -0.02217 0.02942 -0.03756 0.05680 -0.03172 -0.03562 0.05116 -0.07485 0.01524 0.00001 -0.02292 -0.03630 -0.16761 -0.04300 0.11903 -0.05634 -0.07896 -0.04525 0.14746 -0.03147 -0.07625 0.02238 -0.01872 0.10964 -0.03765 0.02317 0.00414 -0.00299 0.00867 -0.03415 0.01118 0.02401 -0.01260 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74383 1.22401 0.97488 1.00913 1.09218 0.92102 1.80276 1.78230 1.80332 0.22683 0.22874 0.22678 0.92946 0.66669 0.93689 0.91099 0.48885 0.91536 0.74383 1.22402 0.97482 1.00918 1.09103 0.92013 1.79042 1.79507 1.80297 0.22798 0.22765 0.22683 0.77086 0.82970 0.93202 0.65897 0.76097 0.91080 0.74385 1.22399 0.97497 1.00963 1.09455 0.90091 1.80163 1.80204 1.78405 0.22695 0.22695 0.22886 0.91447 0.91939 0.68533 0.89445 0.90787 0.51973 0.74385 1.22398 0.97502 1.00970 1.09695 0.89457 1.79128 1.79956 1.79659 0.22815 0.22728 0.22762 0.77931 0.88668 0.84724 0.68777 0.85508 0.76918 0.74381 1.22405 0.97409 1.01086 1.08422 0.92412 1.79620 1.79471 1.79796 0.22771 0.22773 0.22753 0.84186 0.82421 0.86483 0.81269 0.76064 0.83023 0.74383 1.22401 0.97503 1.00842 1.10041 0.90972 1.79835 1.80033 1.78969 0.22710 0.22675 0.22761 0.87382 0.90171 0.76630 0.83018 0.84363 0.63353 0.74383 1.22401 0.97497 1.00850 1.09860 0.91120 1.80214 1.79398 1.79233 0.22690 0.22730 0.22740 0.92113 0.82034 0.79990 0.90531 0.73067 0.68541 1.17434 0.81395 0.71930 0.56899 0.85317 0.86654 0.89518 -0.07012 0.05239 0.15404 1.17435 0.81397 0.72203 0.56927 0.85167 0.85830 0.90308 -0.00051 0.01853 0.20492 1.17443 0.81371 0.70833 0.75922 0.85935 0.79716 0.89487 0.07327 0.05491 0.08394 1.17442 0.81372 0.70969 0.73718 0.83662 0.82439 0.89642 0.06542 0.07291 0.09253 1.17470 0.81352 0.70723 0.88611 0.83536 0.87597 0.74827 0.14712 0.15832 0.23190 1.17436 0.81393 0.71990 0.79114 0.85795 0.84181 0.91176 0.12623 0.09304 0.22203 1.17423 0.81418 0.72337 0.63761 0.86555 0.90051 0.92424 0.10393 0.14420 0.20960 1.17425 0.81419 0.72603 0.59669 0.90364 0.85551 0.92365 0.15159 0.07845 0.17847 1.17427 0.81385 0.73453 0.60368 0.87515 0.90610 0.83540 0.14265 0.00977 -0.02914 1.17427 0.81386 0.73458 0.58489 0.89327 0.88490 0.84174 0.15562 -0.01513 -0.02177 0.51522 0.16133 0.51666 0.16017 0.51721 0.18570 0.51870 0.24735 0.51540 0.22792 0.51612 0.22405 0.51807 0.22470 -1.6946 -2.9100 1.7415 3.7911 -153.6776 -147.3985 -141.7341 4.8160 -4.0502 -2.0610 -6.0742 0.2049 5.8693 4.8160 -4.0502 -2.0610 -51.2275 -75.6263 50.0368 -25.8122 -34.8692 15.4995 -27.5334 -24.5296 12.2834 3.2564 -3070.4794 -2092.7317 -1718.1863 122.7741 -91.5532 87.8750 -49.4532 -71.9137 -48.8388 -843.6449 -776.4312 -633.1450 -35.9199 -28.2704 28.4537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2779999999999 AuxInfo=1/0/N:14,15,9,13,8,17,16,11,10,12,5,7,6,2,1,3,4/E:(16,17)/CRV:6.3,7.3/rA:24ClClClClClClClCCCCCCCCC3C3HHHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s3s4s10s11;s5s8;s9;s13s14;s6s10;s7s11s16;s8;s9;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.711239 0.000000 3.598113 3.616666 0.000000 3.517570 3.569704 2.985491 0.000000 3.552808 6.696789 5.749190 6.169266 0.000000 3.423844 5.625920 5.712024 4.289797 3.589479 0.000000 5.640861 3.391870 5.708111 4.343722 5.694397 3.523772 0.000000 2.879725 4.154869 3.062816 4.167303 2.905823 3.933519 4.552617 0.000000 4.166171 2.857027 3.079068 4.171650 4.172597 4.570039 3.864736 1.590393 0.000000 1.833930 4.056907 2.896818 2.889304 3.346227 2.936314 4.077714 1.579988 2.474350 0.000000 4.037589 1.837678 2.879876 2.885794 4.917342 4.076447 2.928131 2.468083 1.572418 2.278169 0.000000 2.880015 2.901851 1.863214 1.848519 4.863007 4.005195 4.013995 2.424022 2.428895 1.584936 1.570337 0.000000 3.739768 5.212106 4.592625 5.510596 1.884938 4.022835 4.890960 1.548540 2.469167 2.729533 3.579244 3.868097 0.000000 5.240921 3.610204 4.633310 5.444527 4.148696 4.832283 3.752228 2.535036 1.558099 3.562683 2.653004 3.836810 2.425830 0.000000 4.848952 4.840291 5.325463 5.870221 2.852236 4.090927 4.038344 2.495945 2.490959 3.458157 3.474911 4.326435 1.540734 1.555429 0.000000 2.863975 3.997655 4.113447 3.106022 3.560512 1.767741 2.820020 2.559199 2.938711 1.535164 2.338023 2.365063 3.153988 3.527704 3.265859 0.000000 3.990566 2.856454 4.104433 3.110049 4.512934 2.811769 1.773293 2.940614 2.531008 2.332459 1.532790 2.358635 3.616299 2.999665 3.265220 1.360904 0.000000 2.905589 4.684026 2.700531 4.489741 3.367110 4.806091 5.575010 1.101604 2.245910 2.166429 3.172283 2.760105 2.192202 3.329497 3.391950 3.481112 3.907609 0.000000 4.720251 2.898446 2.762955 4.538292 4.971259 5.604602 4.743717 2.237360 1.101362 3.206448 2.175772 2.803477 3.199331 2.219565 3.360676 3.924722 3.468763 2.397196 0.000000 4.387386 5.821825 4.918056 6.318378 2.385982 5.095097 5.870257 2.159178 2.968856 3.573749 4.327998 4.577484 1.102334 2.855345 2.186033 4.213483 4.606545 2.322283 3.379945 0.000000 5.994952 4.173918 5.044658 6.302025 4.703917 5.883094 4.762508 3.139726 2.182664 4.412704 3.493974 4.608065 2.902958 1.104657 2.196084 4.579736 4.067509 3.664198 2.352270 2.916518 0.000000 5.893137 3.274768 5.170432 5.551224 4.937315 4.969139 3.096707 3.410665 2.222017 4.115845 2.734154 4.181097 3.381271 1.103437 2.223246 3.730559 2.864250 4.281365 2.852551 3.917953 1.775753 0.000000 4.783098 4.898650 5.674963 5.640101 2.915375 3.264303 3.330795 2.947514 2.991583 3.413403 3.499983 4.354753 2.185814 2.212360 1.102359 2.751358 2.805581 3.981220 4.016203 3.075752 3.084364 2.456252 0.000000 5.776110 5.748690 6.299910 6.972883 3.205591 4.916084 4.845807 3.440987 3.429758 4.511435 4.520639 5.410772 2.197764 2.226850 1.102727 4.309085 4.303892 4.193789 4.146459 2.427120 2.430770 2.778097 1.778976 0.000000 0.3140524 0.2487000 0.2217019 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= 229 229 231 231 231 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 10440 NPrTT= 47957 LenC2= 8843 LenP2D= 26464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.20D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 231 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -3604.29243893132 -3604.31832938599 -0.025890454674 -3604.42216718800 -0.103837802002 -3604.47895868059 -0.056791492591 -3604.49745862051 -0.018499939924 -3604.49879680926 -0.001338188747 -3604.49897666314 -0.000179853883 -3604.49898538379 -0.000008720652 -3604.49898952567 -0.000004141879 -3604.49941156817 -0.000422042493 -3604.49941244112 -0.000000872955 -3604.49941231516 0.000000125965 -3604.49941250187 -0.000000186717 -3604.49941250656 -0.000000004690 -3604.49941250716 -0.000000000598 -3604.49941250710 0.000000000058 -3604.49941250717 -0.000000000073 -3604.49941250719 -0.000000000020 -3604.49941251 18 3.594889514665e+03 -1.349825953101e+04 3.822358722749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194278 IEndB= 194278 NGot= 402653184 MDV= 402533387 LenX= 402533387 LenY= 402475346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.66691738e-01 -1.14487010e+00 6.85146853e-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 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.007442312 0.036514829 0.000359646 0.028857363 -0.025259312 0.004238495 0.002069554 0.003027031 0.026390741 0.012457529 0.007422747 -0.015156465 -0.027140261 0.030240976 -0.021052292 -0.019000847 0.015239709 -0.032191148 0.005986445 -0.029011758 -0.029761219 0.008247087 -0.000773119 0.012995732 0.001194475 0.003010395 0.007366744 -0.003284829 -0.015113655 0.006339182 -0.015188774 0.010134177 0.005915129 -0.013304501 -0.009771488 -0.004568851 0.015735473 -0.021967011 0.009409862 0.000048921 -0.007748689 -0.000139078 -0.006050222 -0.009161401 -0.006952685 0.003174385 0.002312023 0.016719839 0.002621524 0.005739978 0.019657240 0.004491853 0.006883794 -0.000195373 0.007954824 0.001982388 0.000565417 0.000323144 0.001525485 0.004793121 0.000800763 -0.003475779 0.004667529 0.003600381 -0.004282151 -0.003447904 -0.000136554 0.003965991 -0.005753736 -0.006015421 -0.001435159 -0.000199925 0.036514829 0.013360521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3604.52257282123 -3604.52258869566 -0.000015874432 -3604.52258653471 0.000002160955 -3604.52258938288 -0.000002848174 -3604.52277130261 -0.000181919733 -3604.52277213281 -0.000000830198 -3604.52277199189 0.000000140923 -3604.52277217836 -0.000000186476 -3604.52277218610 -0.000000007737 -3604.52277218669 -0.000000000588 -3604.52277218670 -0.000000000008 -3604.52277218674 -0.000000000047 -3604.52277218677 -0.000000000024 -3604.52277219 13 3.593598476543e+03 -1.339290628340e+04 3.770478462774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194278 IEndB= 194278 NGot= 402653184 MDV= 402533387 LenX= 402533387 LenY= 402475346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.746035 -100.740547 -100.730985 -100.725266 -100.724882 -100.719012 -100.696494 -10.063051 -10.032501 -10.030491 -10.006658 -10.005977 -9.984242 -9.961372 -9.958324 -9.929400 -9.925222 -9.224763 -9.219308 -9.209821 -9.203988 -9.203713 -9.197869 -9.175365 -7.050987 -7.045705 -7.036804 -7.036115 -7.035827 -7.031236 -7.030756 -7.030276 -7.030003 -7.024386 -7.021568 -7.021491 -7.015489 -7.015451 -7.015429 -7.015229 -7.009480 -7.009294 -7.001154 -6.987393 -6.987317 -0.917124 -0.841195 -0.826690 -0.818786 -0.798724 -0.790917 -0.772328 -0.771077 -0.745382 -0.696289 -0.680466 -0.642015 -0.630921 -0.556064 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0.751792 0.769000 0.788214 0.805984 0.811269 0.854806 0.860902 0.878014 0.900194 0.948351 0.966474 0.970764 0.985619 0.998062 1.008586 1.022035 1.038321 1.065517 1.093360 1.123003 1.127373 1.158546 1.169064 1.202401 1.213494 1.252465 1.282800 1.347883 1.392248 1.487198 5.808699 5.822724 5.833347 5.846812 5.850738 5.857961 5.864234 5.872934 5.877563 5.883444 5.889818 5.894272 5.907429 5.916043 5.919005 5.926147 5.930888 5.937514 5.943878 5.956504 5.972149 8.677554 8.689568 8.748241 8.792596 8.922128 8.931960 8.940317 22.328403 22.468343 22.491555 22.537025 22.568795 22.614051 22.618231 22.646711 22.652343 22.682151 217.563177 217.570820 217.640070 217.692950 217.851129 217.856714 217.873671 137.016794 137.016767 137.016819 137.016846 137.016831 137.016811 137.016984 15.959257 15.958943 15.958359 15.954014 15.955097 15.958571 15.957019 15.957432 15.957370 15.957091 21.398670 21.398619 21.398314 21.398449 21.398447 21.398409 21.398157 20.478788 20.478465 20.497982 20.478766 20.498942 20.498108 20.478281 20.499029 20.478757 20.478425 20.497587 20.498011 20.497887 20.498309 20.498336 20.498133 20.497997 20.498262 20.479439 20.497312 20.497373 1.525112 2.462964 2.473512 1.934911 2.888126 2.656916 2.804850 2.892440 2.379872 1.882650 2.282973 2.109698 2.085760 1.529303 1.657332 1.737772 1.732592 1.632146 1.556319 1.477455 1.576663 1.656907 1.594415 1.902773 1.675540 2.057924 1.996023 1.466360 1.665474 1.482212 1.739205 1.651536 1.483749 1.994866 1.789828 2.104034 2.343769 2.338985 2.340448 2.372978 2.462073 2.390359 2.420601 2.387891 2.492068 2.347184 2.439397 2.119010 2.792388 1.859424 2.806371 2.684399 2.541214 2.752026 2.846779 3.010684 1.641906 1.459470 1.515437 1.233532 1.647175 1.618062 1.414256 1.377702 1.664974 1.565367 1.730152 1.973209 1.795958 1.568977 1.387542 1.504784 1.449533 1.620801 1.707183 1.747249 1.802057 1.700595 1.847838 1.725610 1.672620 2.310424 2.276291 2.017587 2.049659 2.107500 1.987154 2.100987 2.283612 2.207976 2.508468 2.607874 2.147639 2.196309 2.413999 2.224913 2.258274 2.506215 2.753829 2.328059 2.156981 2.248245 2.279327 2.455150 2.700075 2.843201 2.807739 2.778528 2.764162 2.793636 2.990688 3.128648 2.834497 2.966418 2.980182 2.858709 2.991940 3.080189 3.066469 3.082037 3.209869 3.287196 3.286877 3.228172 3.253722 3.099713 3.172395 3.172016 3.092143 3.254531 3.062541 3.265524 3.212590 3.385001 3.720101 3.314893 3.374608 3.209041 3.311778 3.188424 3.023578 3.153132 3.542524 3.045286 3.674292 4.136452 3.391634 3.668388 3.029186 3.336722 16.526942 16.528057 16.520570 16.524771 16.568276 16.521642 16.532883 16.574748 16.547913 16.533603 16.553490 16.552203 16.542980 16.521697 16.559457 16.540943 16.547668 16.514137 16.533550 16.504946 16.507139 34.800042 34.793245 34.828411 34.855730 34.964117 34.955245 34.971658 57.405714 57.412921 57.412368 57.425929 57.389679 57.400642 57.399045 57.375182 57.376799 57.393447 561.783206 561.784366 561.864362 561.921338 562.112002 562.117725 562.128837 3.593598476543D+03 PT2429.500S 2017-07-30T12:16:42.000+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 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H H H 0.115971 0.102735 0.140369 0.160169 0.032557 0.119587 0.106068 -0.027768 -0.115613 -0.219187 -0.223294 -0.578501 -0.552136 -0.497411 -0.402472 -0.066274 -0.046217 0.323456 0.323166 0.297087 0.233952 0.256686 0.259832 0.257237 0.00000 -100.71901 -100.69649 -10.06305 -10.03250 -10.03049 -10.00666 -10.00598 -9.98424 -9.96137 -9.95832 -9.92940 -9.92522 -9.22476 -9.21931 -9.20982 -9.20399 -9.20371 -9.19787 -9.17536 -7.05099 -7.04570 -7.03680 -7.03611 -7.03583 -7.03124 -7.03076 -7.03028 -7.03000 -7.02439 -7.02157 -7.02149 -7.01549 -7.01545 -7.01543 -7.01523 -7.00948 -7.00929 -7.00115 -6.98739 -6.98732 -0.91712 -0.84119 -0.82669 -0.81879 -0.79872 -0.79092 -0.77233 -0.77108 -0.74538 -0.69629 -0.68047 -0.64202 -0.63092 -0.55606 -0.55159 -0.53618 -0.49675 -0.49199 -0.48057 -0.47041 -0.43883 -0.43332 -0.42187 -0.41808 -0.40310 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174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74604 -100.74055 -100.73099 -100.72527 -100.72488 -100.71901 -100.69649 -10.06305 -10.03250 -10.03049 -10.00666 -10.00598 -9.98424 -9.96137 -9.95832 -9.92940 -9.92522 -9.22476 -9.21931 -9.20982 -9.20399 -9.20371 -9.19787 -9.17536 -7.05099 -7.04570 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0.78417 -0.02441 -0.00454 0.03005 -0.01381 -0.02252 -0.03267 0.00150 0.00471 -0.04042 0.00246 0.03616 0.01078 -0.00424 -0.03489 0.00367 0.04553 -0.02267 -0.00195 0.02565 0.04266 -0.08205 0.03083 -0.01619 -0.00617 0.02343 -0.15323 -0.09332 0.02920 0.03360 -0.07684 -0.02534 0.14017 -0.03139 -0.07381 -0.04284 -0.00964 0.10587 0.01420 0.02222 -0.00269 -0.00127 0.00568 -0.03133 -0.01984 0.00506 0.00727 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74385 1.22399 0.97510 1.00951 1.09611 0.91596 1.80272 1.78105 1.80330 0.22705 0.22920 0.22699 0.92628 0.64587 0.93387 0.92772 0.51404 0.93413 0.74385 1.22399 0.97504 1.00962 1.09422 0.91693 1.78994 1.79422 1.80297 0.22837 0.22800 0.22707 0.76010 0.81514 0.92911 0.68793 0.77625 0.93166 0.74386 1.22397 0.97511 1.00990 1.09626 0.90439 1.80185 1.80216 1.78282 0.22713 0.22714 0.22928 0.91468 0.91837 0.66557 0.91524 0.92646 0.53937 0.74387 1.22397 0.97514 1.00987 1.09961 0.89717 1.79116 1.79940 1.79614 0.22829 0.22741 0.22777 0.77580 0.88308 0.84013 0.70316 0.86430 0.78293 0.74384 1.22402 0.97437 1.01129 1.08585 0.92647 1.79567 1.79401 1.79767 0.22820 0.22824 0.22795 0.82944 0.80955 0.85635 0.84374 0.79249 0.85678 0.74386 1.22398 0.97537 1.00859 1.10313 0.91387 1.79781 1.80048 1.78868 0.22739 0.22699 0.22802 0.86378 0.90040 0.74898 0.84053 0.86866 0.65749 0.74385 1.22398 0.97530 1.00874 1.10071 0.91572 1.80252 1.79241 1.79211 0.22712 0.22775 0.22775 0.92277 0.79594 0.79248 0.92858 0.73740 0.72121 1.17438 0.81397 0.72108 0.59557 0.84668 0.86064 0.89087 -0.05349 0.05492 0.15722 1.17440 0.81398 0.72301 0.58959 0.84384 0.84822 0.89960 0.01512 0.02270 0.20503 1.17457 0.81373 0.71086 0.77574 0.84790 0.76644 0.87864 0.05549 0.09456 0.05010 1.17455 0.81373 0.71180 0.75514 0.81215 0.80645 0.88219 0.08798 0.07079 0.05526 1.17485 0.81349 0.71281 0.89707 0.81792 0.85947 0.71853 0.12234 0.12610 0.25974 1.17453 0.81391 0.72268 0.80331 0.83945 0.80732 0.88726 0.12193 0.10067 0.20307 1.17428 0.81421 0.72215 0.65922 0.85521 0.88909 0.91956 0.10741 0.13762 0.20210 1.17430 0.81422 0.72606 0.61659 0.89731 0.84416 0.91974 0.15845 0.08367 0.17044 1.17442 0.81388 0.73352 0.65824 0.85096 0.88804 0.81050 0.13627 -0.00304 -0.02482 1.17441 0.81388 0.73357 0.63255 0.87638 0.85663 0.81770 0.14734 -0.03088 -0.01704 0.51178 0.15927 0.51317 0.16240 0.51385 0.19742 0.51467 0.24859 0.51079 0.23872 0.51164 0.22883 0.51372 0.23088 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 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H H H 0.083255 0.065601 0.096452 0.130808 -0.025931 0.082004 0.063658 -0.061835 -0.135479 -0.168017 -0.170028 -0.502334 -0.474135 -0.480848 -0.404932 -0.037966 -0.004544 0.328949 0.324434 0.288729 0.236735 0.250493 0.259532 0.255402 0.00000 -6.46373489e-01 -1.22492911e+00 7.65251422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6429 -3.1135 1.9451 4.0220 -155.0281 -147.7545 -142.2057 5.4414 -4.1234 -2.2224 -6.6986 0.5749 6.1237 5.4414 -4.1234 -2.2224 -44.1899 -75.7525 50.5108 -24.2704 -36.2714 15.0784 -26.9120 -24.2237 12.3671 2.7207 -3148.9072 -2208.0078 -1792.4792 159.4342 -123.1118 117.0968 -61.0039 -98.4558 -59.5058 -874.5786 -801.0756 -664.5435 -41.8002 -38.6418 36.9179 0 -3604.5227722 2.879E-9 6.757E-5 -4.9802768,0.4274579,4.5528188,4.0455371,-3.0656185,-1.6523353 C01 [X(C10H7Cl7)] -0.6463735 -1.2249291 0.7652514 @ 0.000001019 0.000035773 -0.000018405 0.000022892 -0.000018090 -0.000036281 0.000076731 0.000063712 0.000057380 -0.000088305 -0.000055882 -0.000063473 -0.000139326 0.000095476 0.000008841 0.000042274 0.000024369 -0.000062693 -0.000020904 -0.000014924 0.000012802 0.000113515 -0.000051052 0.000053521 -0.000075843 -0.000093474 -0.000062706 -0.000125534 0.000182760 0.000115765 0.000059712 -0.000205473 0.000172492 0.000011205 0.000038042 -0.000150056 -0.000092777 0.000033277 0.000044080 0.000021676 0.000014679 0.000001718 0.000029583 -0.000057029 0.000026746 0.000025829 0.000059212 -0.000113582 0.000093426 -0.000031660 -0.000077853 -0.000018586 -0.000025765 0.000015226 0.000019171 -0.000016292 -0.000002915 0.000023711 -0.000002364 0.000051175 0.000015344 0.000015162 0.000030643 0.000028435 -0.000038149 -0.000022276 -0.000008135 0.000020576 -0.000013379 -0.000015113 0.000027115 0.000033230 368.2779999999999 AuxInfo=1/0/N:14,15,9,13,8,17,16,11,10,12,5,7,6,2,1,3,4/E:(16,17)/CRV:6.3,7.3/rA:24ClClClClClClClCCCCCCCCC3C3HHHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s3s4s10s11;s5s8;s9;s13s14;s6s10;s7s11s16;s8;s9;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000102851 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H7Cl7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 368.2779999999999 0 1 AuxInfo=1/0/N:14,15,9,13,8,17,16,11,10,12,5,7,6,2,1,3,4/E:(16,17)/CRV:6.3,7.3/rA:24ClClClClClClClCCCCCCCCC3C3HHHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s3s4s10s11;s5s8;s9;s13s14;s6s10;s7s11s16;s8;s9;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2744.inp" -scrdir="/scratch/" chk=000102851-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000516 0.000129 0.023154 0.006134 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.935450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2424.3065422145 240 520 240 93 93 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 24 24 24 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 0 368.2779999999999 AuxInfo=1/0/N:14,15,9,13,8,17,16,11,10,12,5,7,6,2,1,3,4/E:(16,17)/CRV:6.3,7.3/rA:24ClClClClClClClCCCCCCCCC3C3HHHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s3s4s10s11;s5s8;s9;s13s14;s6s10;s7s11s16;s8;s9;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.711239 0.000000 3.598113 3.616667 0.000000 3.517570 3.569704 2.985491 0.000000 3.552808 6.696789 5.749189 6.169266 0.000000 3.423845 5.625920 5.712024 4.289797 3.589479 0.000000 5.640862 3.391870 5.708111 4.343722 5.694396 3.523772 0.000000 2.879725 4.154869 3.062816 4.167304 2.905822 3.933519 4.552617 0.000000 4.166171 2.857027 3.079068 4.171650 4.172598 4.570039 3.864736 1.590394 0.000000 1.833931 4.056907 2.896818 2.889305 3.346227 2.936313 4.077713 1.579988 2.474350 0.000000 4.037589 1.837678 2.879876 2.885794 4.917342 4.076446 2.928131 2.468083 1.572418 2.278168 0.000000 2.880015 2.901851 1.863214 1.848519 4.863007 4.005195 4.013995 2.424023 2.428895 1.584937 1.570337 0.000000 3.739768 5.212106 4.592625 5.510596 1.884938 4.022834 4.890959 1.548540 2.469168 2.729532 3.579243 3.868097 0.000000 5.240920 3.610204 4.633310 5.444526 4.148696 4.832283 3.752227 2.535036 1.558099 3.562682 2.653003 3.836810 2.425831 0.000000 4.848953 4.840291 5.325464 5.870221 2.852236 4.090927 4.038343 2.495945 2.490959 3.458157 3.474911 4.326435 1.540734 1.555429 0.000000 2.863975 3.997655 4.113447 3.106022 3.560512 1.767740 2.820021 2.559199 2.938712 1.535164 2.338023 2.365064 3.153987 3.527704 3.265859 0.000000 3.990566 2.856453 4.104433 3.110049 4.512934 2.811769 1.773294 2.940614 2.531008 2.332458 1.532789 2.358635 3.616299 2.999664 3.265219 1.360904 0.000000 2.905589 4.684026 2.700531 4.489742 3.367109 4.806091 5.575010 1.101604 2.245910 2.166429 3.172283 2.760105 2.192202 3.329497 3.391951 3.481112 3.907609 0.000000 4.720251 2.898447 2.762955 4.538292 4.971259 5.604602 4.743717 2.237360 1.101362 3.206448 2.175772 2.803477 3.199331 2.219565 3.360676 3.924722 3.468763 2.397196 0.000000 4.387386 5.821825 4.918056 6.318379 2.385983 5.095097 5.870257 2.159178 2.968856 3.573749 4.327998 4.577485 1.102335 2.855345 2.186033 4.213484 4.606545 2.322283 3.379945 0.000000 5.994953 4.173917 5.044658 6.302025 4.703918 5.883094 4.762508 3.139727 2.182664 4.412704 3.493973 4.608065 2.902958 1.104658 2.196084 4.579736 4.067509 3.664198 2.352270 2.916519 0.000000 5.893136 3.274767 5.170432 5.551223 4.937314 4.969139 3.096706 3.410664 2.222016 4.115844 2.734153 4.181096 3.381271 1.103437 2.223245 3.730559 2.864249 4.281365 2.852552 3.917953 1.775753 0.000000 4.783098 4.898650 5.674962 5.640100 2.915375 3.264303 3.330794 2.947513 2.991583 3.413402 3.499982 4.354753 2.185813 2.212359 1.102359 2.751358 2.805581 3.981219 4.016203 3.075752 3.084364 2.456251 0.000000 5.776110 5.748690 6.299910 6.972883 3.205592 4.916084 4.845806 3.440987 3.429758 4.511434 4.520638 5.410772 2.197764 2.226850 1.102727 4.309085 4.303892 4.193788 4.146458 2.427120 2.430770 2.778096 1.778976 0.000000 C10H7Cl7 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 0 368.2779999999999 AuxInfo=1/0/N:14,15,9,13,8,17,16,11,10,12,5,7,6,2,1,3,4/E:(16,17)/CRV:6.3,7.3/rA:24ClClClClClClClCCCCCCCCC3C3HHHHHHH/rB:;;;;;;;s8;s1s8;s2s9;s3s4s10s11;s5s8;s9;s13s14;s6s10;s7s11s16;s8;s9;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.3140524 0.2487000 0.2217019 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= 10440 NPrTT= 47957 LenC2= 8843 LenP2D= 26464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.20D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -3604.33617470583 -3604.35191495599 -0.015740250157 -3604.42618873010 -0.074273774107 -3604.37561774537 0.050570984731 -3604.51537522736 -0.139757481993 -3604.52200868796 -0.006633460603 -3604.52256303709 -0.000554349127 -3604.52259756020 -0.000034523111 -3604.52261356016 -0.000015999954 -3604.52286253701 -0.000248976850 -3604.52286338685 -0.000000849839 -3604.52286300721 0.000000379636 -3604.52286366103 -0.000000653824 -3604.52286370021 -0.000000039175 -3604.52286370109 -0.000000000882 -3604.52286370135 -0.000000000260 -3604.52286370126 0.000000000093 -3604.52286370123 0.000000000031 -3604.52286370 18 3.593598120363e+03 -1.339290555071e+04 3.770478024433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194662 IEndB= 194662 NGot= 402653184 MDV= 402533003 LenX= 402533003 LenY= 402474962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 75 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 75 NMatS0= 75 NMatT0= 0 NMatD0= 75 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.82D-14 1.33D-09 XBig12= 2.39D+02 7.25D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.82D-14 1.33D-09 XBig12= 6.19D+01 3.29D+00. 72 vectors produced by pass 2 Test12= 1.82D-14 1.33D-09 XBig12= 5.17D-01 1.23D-01. 72 vectors produced by pass 3 Test12= 1.82D-14 1.33D-09 XBig12= 1.01D-03 3.21D-03. 71 vectors produced by pass 4 Test12= 1.82D-14 1.33D-09 XBig12= 7.24D-07 7.74D-05. 13 vectors produced by pass 5 Test12= 1.82D-14 1.33D-09 XBig12= 1.28D-10 9.92D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.33D-09 XBig12= 3.13D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 375 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.766 11.920 160.228 -13.671 0.343 149.929 307.653 47.058 288.512 -46.967 6.271 277.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2674.900S 2017-07-30T12:28:18.000+02:00 -100.74606 -100.74054 -100.73100 -100.72526 -100.72488 -100.71903 -100.69648 -10.06305 -10.03250 -10.03049 -10.00667 -10.00599 -9.98425 -9.96137 -9.95833 -9.92941 -9.92523 -9.22478 -9.21930 -9.20983 -9.20398 -9.20371 -9.19788 -9.17535 -7.05100 -7.04570 -7.03683 -7.03612 -7.03585 -7.03123 -7.03075 -7.03027 -7.03000 -7.02440 -7.02158 -7.02150 -7.01549 -7.01545 -7.01542 -7.01523 -7.00949 -7.00931 -7.00114 -6.98738 -6.98730 -0.91713 -0.84120 -0.82669 -0.81879 -0.79873 -0.79092 -0.77233 -0.77108 -0.74538 -0.69629 -0.68047 -0.64202 -0.63092 -0.55607 -0.55160 -0.53618 -0.49675 -0.49199 -0.48058 -0.47041 -0.43883 -0.43332 -0.42187 -0.41808 -0.40310 -0.39477 -0.39355 -0.36861 -0.36333 -0.34998 -0.34555 -0.33967 -0.33623 -0.32339 -0.31980 -0.30839 -0.30356 -0.30009 -0.29556 -0.29148 -0.28542 -0.28332 -0.27809 -0.27758 -0.27699 -0.25927 -0.25532 -0.23979 -0.10176 -0.08090 -0.06044 -0.04884 -0.04328 -0.02059 -0.01628 -0.01058 0.05136 0.05926 0.06497 0.08851 0.10176 0.11294 0.11387 0.11746 0.12808 0.13172 0.15060 0.17772 0.18313 0.18930 0.19708 0.20970 0.21988 0.23915 0.24617 0.25187 0.26627 0.28732 0.29557 0.31094 0.32104 0.32988 0.34191 0.34651 0.35593 0.37192 0.37860 0.38346 0.39277 0.40327 0.41492 0.42194 0.42785 0.45138 0.45897 0.46356 0.48389 0.49336 0.49692 0.50831 0.51715 0.52752 0.55556 0.56108 0.58931 0.59555 0.60336 0.62251 0.63110 0.63449 0.64312 0.66444 0.68017 0.68644 0.69458 0.69947 0.71120 0.71598 0.71752 0.73841 0.75176 0.76902 0.78817 0.80597 0.81128 0.85478 0.86087 0.87800 0.90019 0.94836 0.96651 0.97076 0.98559 0.99804 1.00858 1.02203 1.03831 1.06552 1.09336 1.12300 1.12737 1.15854 1.16907 1.20241 1.21350 1.25253 1.28280 1.34793 1.39225 1.48721 5.80870 5.82273 5.83331 5.84681 5.85074 5.85798 5.86423 5.87293 5.87757 5.88343 5.88982 5.89426 5.90741 5.91604 5.91901 5.92615 5.93088 5.93750 5.94387 5.95647 5.97215 8.67755 8.68957 8.74824 8.79260 8.92213 8.93196 8.94031 22.32840 22.46834 22.49155 22.53702 22.56879 22.61405 22.61823 22.64670 22.65234 22.68214 217.56317 217.57082 217.64007 217.69295 217.85112 217.85671 217.87366 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 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H H H 0.083241 0.065550 0.096434 0.130742 -0.025909 0.082000 0.063710 -0.061609 -0.135872 -0.167873 -0.169758 -0.502337 -0.474467 -0.480702 -0.404894 -0.038031 -0.004651 0.328921 0.324470 0.288821 0.236747 0.250499 0.259545 0.255422 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 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C 0.083241 0.065550 0.096434 0.130742 -0.025909 0.082000 0.063710 0.267312 0.188598 -0.167873 -0.169758 -0.502337 -0.185646 0.006544 0.110073 -0.038031 -0.004651 0.00000 -1.74835819e-01 8.44477737e-01 -1.32666854e+00 1.72766087e+02 1.19202530e+01 1.60227912e+02 -1.36711104e+01 3.42702692e-01 1.49929361e+02 -8.1777 -0.0026 -0.0016 0.0021 1.8674 10.5663 56.6105 81.7485 96.8077 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.5840 81.7344 96.8073 107.6231 121.4117 126.9093 142.3573 152.3881 156.0641 158.4761 187.4083 197.5617 213.1589 250.8414 301.9864 312.2089 324.5984 333.3927 348.6429 370.7900 430.8964 452.2552 488.9452 558.4204 589.9118 630.9387 656.2780 682.9437 723.9789 759.8649 777.1183 840.1777 847.9999 853.5786 887.4931 923.3692 947.6240 980.5264 987.7634 1007.7798 1035.3790 1059.5211 1083.3939 1093.6065 1121.6743 1158.9610 1169.0956 1189.1179 1208.8612 1237.7790 1259.6001 1288.4633 1305.5536 1308.1427 1318.6431 1343.4150 1472.2620 1489.3571 1599.6094 3015.4467 3037.6263 3054.1460 3063.1358 3076.5891 3077.9826 3104.0348 14.1262 17.4565 27.5075 21.5026 9.3982 28.6543 23.3257 28.2949 32.8477 25.4902 6.9851 5.4454 3.8540 14.3632 6.0157 14.5711 4.7759 17.8804 21.2966 16.0894 4.9911 5.8767 5.6779 4.5967 10.1512 4.9643 9.8312 4.6403 6.8066 3.7439 5.3638 3.4228 4.7753 5.8352 5.1832 2.9113 2.8555 3.9503 3.0056 3.6919 4.1516 3.3406 2.5333 3.4110 2.3101 2.8752 2.5597 1.5173 1.4890 1.2592 1.3192 1.3732 1.3060 1.3483 1.3625 1.3353 1.0787 1.0886 11.9169 1.0621 1.0617 1.0866 1.0878 1.0991 1.0894 1.1037 0.0266 0.0687 0.1519 0.1467 0.0816 0.2719 0.2785 0.3871 0.4714 0.3772 0.1445 0.1252 0.1032 0.5325 0.3232 0.8368 0.2965 1.1710 1.5252 1.3033 0.5460 0.7082 0.7998 0.8445 2.0813 1.1643 2.4948 1.2752 2.1020 1.2736 1.9085 1.4236 2.0232 2.5049 2.4054 1.4625 1.5108 2.2377 1.7277 2.2092 2.6222 2.2095 1.7519 2.4036 1.7124 2.2754 2.0613 1.2641 1.2820 1.1367 1.2331 1.3431 1.3115 1.3594 1.3959 1.4199 1.3776 1.4228 17.9657 5.6902 5.7719 5.9716 6.0137 6.1293 6.0808 6.2657 0.6812 0.2209 0.4229 0.4786 0.3062 0.1467 0.1547 0.2477 0.0524 0.1045 0.2497 0.3478 0.0356 2.3296 2.4561 1.0733 1.9620 1.4384 0.2167 1.8563 8.3369 10.4982 6.8821 21.1701 4.2824 24.7633 24.2351 46.0486 33.0030 28.5351 30.5427 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