Gaussian 09 GINC-KIMIK2072 CBGUSER 000251245 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 279.0765999999998 0 1 AuxInfo=1/0/N:8,9,10,12,11,13,14,16,15,17,4,5,6,7,18,19,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:35ClClOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18703.inp" -scrdir="/scratch/" chk=000251245.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251245 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 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 4 5 6 8 20 7 9 21 10 12 11 13 22 23 24 25 26 27 14 28 15 29 16 30 17 31 18 32 19 33 18 34 19 35 1.7274 1.7279 1.45 1.4538 1.5168 1.5249 1.1131 1.5149 1.5261 1.1139 1.4018 1.4027 1.4027 1.4027 1.095 1.0992 1.0973 1.099 1.0959 1.0945 1.3979 1.0894 1.3968 1.0936 1.3964 1.0943 1.3974 1.0894 1.3964 1.0893 1.3965 1.0894 1.3969 1.0897 1.3966 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 3 3 3 6 6 8 3 3 3 7 7 9 4 4 10 5 5 11 4 4 4 22 22 23 5 5 5 25 25 26 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 8 20 8 20 20 7 9 21 9 21 21 10 12 12 11 13 13 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 18 34 34 19 35 35 14 16 16 15 17 17 115.5978 110.415 103.067 108.5629 111.6234 111.2307 111.6115 104.4413 108.988 108.9902 111.5508 111.085 111.5007 119.843 120.1033 120.0463 120.3797 119.5024 120.116 111.5974 110.935 110.9043 107.8628 108.6424 106.7165 110.6255 111.6516 111.8636 107.4053 107.1315 107.9419 120.2297 120.3318 119.4382 120.2821 119.2499 120.4651 120.3692 119.1155 120.5144 120.1728 120.3477 119.4795 118.6458 120.7142 120.64 118.5865 120.722 120.6915 118.5461 120.746 120.7079 118.6656 120.6898 120.6446 118.8879 118.9497 122.1624 118.9458 118.8778 122.1764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 3 3 8 8 20 20 3 3 3 6 6 6 20 20 20 3 3 9 9 21 21 3 3 3 7 7 7 21 21 21 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 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 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 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 18 18 18 18 19 19 19 19 6 8 20 7 9 21 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 11 13 11 13 11 13 25 26 27 25 26 27 25 26 27 14 28 14 28 16 30 16 30 15 29 15 29 17 31 17 31 18 32 18 32 19 33 19 33 18 34 18 34 19 35 19 35 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 15 -73.7738 166.883 48.4067 155.9717 -84.7041 37.1885 153.8454 -27.1448 -92.1353 86.8745 33.2476 -147.7426 177.3007 56.9916 -61.419 58.7979 -61.5112 -179.9218 -66.3739 173.317 54.9064 27.2834 -153.2107 -90.2939 89.212 144.6337 -35.8604 -48.4983 -168.0554 70.8528 66.302 -53.2551 -174.3469 -168.8573 71.5856 -49.5063 179.1223 -0.6894 0.1119 -179.6997 -179.2832 1.0715 -0.2755 -179.9208 179.5299 -1.0883 0.0271 179.4089 -179.3181 0.6732 0.1891 -179.8196 0.0769 -179.9078 179.8902 -0.0945 -0.2177 179.8291 -179.5919 0.4549 0.243 -179.8805 179.8833 -0.2402 -0.2061 179.9053 179.8026 -0.086 179.8587 -0.1082 -0.1566 179.8765 -179.8419 0.2014 0.1113 -179.8454 179.9817 -0.0514 0.1053 -179.9278 -179.9465 0.0102 -0.0578 179.8989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 10284 LenP2D= 32657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.05D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00209 0.00396 0.00440 0.00807 0.01240 0.01480 0.01601 0.02065 0.02078 0.02088 0.02091 0.02103 0.02110 0.02116 0.02127 0.02128 0.02129 0.02132 0.02133 0.02133 0.02137 0.02148 0.02161 0.04980 0.05441 0.05517 0.05678 0.05683 0.05696 0.05774 0.06140 0.08243 0.08372 0.15292 0.15844 0.15953 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16012 0.16038 0.16056 0.16094 0.16742 0.17710 0.18748 0.19708 0.20124 0.20630 0.22008 0.22026 0.23031 0.23657 0.24208 0.24570 0.24815 0.25000 0.25023 0.27750 0.28906 0.29977 0.30186 0.32191 0.32223 0.32743 0.33083 0.33262 0.33787 0.33872 0.34074 0.34253 0.34280 0.34359 0.34514 0.34652 0.34857 0.34884 0.34887 0.34892 0.34905 0.35231 0.37692 0.41107 0.41775 0.41802 0.41954 0.42258 0.45084 0.45301 0.45744 0.45979 0.46116 0.46165 0.46555 0.51380 RFO step: Lambda=-1.84728095D-08. 1 2 3 0.00179553 0.00000106 0.00000000 0.00000042 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.45014 3.45353 2.79205 2.79908 2.89063 2.90637 2.10109 2.87993 2.92396 2.09936 2.67512 2.68002 2.67682 2.67689 2.08636 2.08605 2.08529 2.08596 2.08794 2.08860 2.67246 2.07342 2.67069 2.06654 2.66726 2.07056 2.66992 2.07300 2.65948 2.06700 2.66020 2.06730 2.66319 2.06716 2.66042 2.06681 2.00757 1.95032 1.83366 1.91539 1.95940 1.90068 1.90316 1.86882 1.93239 1.90271 1.94612 1.90310 1.90977 2.10713 2.10046 2.07512 2.11438 2.09167 2.07653 1.92924 1.92271 1.92151 1.89210 1.90260 1.89501 1.91895 1.92695 1.94599 1.89017 1.89821 1.88222 2.11319 2.09276 2.07723 2.10763 2.07869 2.09670 2.11018 2.07946 2.09335 2.11304 2.09529 2.07482 2.06861 2.11172 2.10283 2.07390 2.10807 2.10121 2.07200 2.11004 2.10115 2.06882 2.11080 2.10355 2.07757 2.07837 2.12722 2.07959 2.07716 2.12642 -1.15983 2.99425 0.95044 2.81152 -1.34678 0.75501 2.47074 -0.70454 -1.75735 1.35055 0.35193 -2.82335 3.14099 1.05027 -1.03916 1.01779 -1.07293 3.12082 -1.09006 3.10240 1.01297 0.47076 -2.70888 -1.64547 1.45808 2.52702 -0.65262 -1.01801 -3.10249 1.08872 1.06080 -1.02369 -3.11566 -3.11559 1.08311 -1.00886 3.09783 -0.04349 -0.01055 3.13132 -3.10320 0.06018 0.00532 -3.11449 3.09928 -0.06151 -0.00459 3.11781 -3.09820 0.05165 0.00618 -3.12716 0.00690 -3.14082 -3.13496 0.00050 -0.00153 3.13821 -3.12373 0.01602 0.00336 -3.13646 3.12300 -0.01682 -0.00158 -3.13625 3.13186 -0.00282 3.13735 0.00212 0.00186 -3.13337 -3.14111 0.00634 0.00232 -3.13341 3.14077 -0.00718 -0.00258 3.13265 -3.14054 -0.00480 -0.00583 3.12990 -0.00001 -0.00001 -0.00005 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00011 -0.00006 -0.00002 0.00003 0.00003 -0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 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-0.00002 -0.00004 0.00000 -0.00009 0.00002 -0.00008 0.00014 0.00019 -0.00002 0.00004 -0.00013 -0.00013 0.00003 0.00002 0.00001 0.00004 0.00003 0.00006 0.00001 0.00001 -0.00004 -0.00004 0.00000 -0.00001 0.00009 0.00008 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00006 0.00002 0.00006 0.00002 -0.00007 -0.00007 -0.00010 -0.00007 0.00000 0.00000 0.00001 0.00006 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00008 -0.00002 0.00001 0.00006 -0.00005 -0.00005 0.00005 0.00000 0.00006 0.00004 -0.00002 -0.00005 -0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 0.00000 0.00004 -0.00002 -0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 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0.00002 0.00001 -0.00004 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00019 0.00006 -0.00001 0.00004 -0.00010 -0.00001 0.00001 -0.00008 0.00026 -0.00003 -0.00009 -0.00003 -0.00003 -0.00009 0.00003 0.00006 0.00009 -0.00014 0.00005 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00014 -0.00008 0.00013 -0.00005 -0.00003 -0.00011 -0.00003 -0.00002 0.00006 -0.00003 -0.00006 0.00008 -0.00002 -0.00004 0.00006 -0.00002 -0.00001 0.00003 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00003 0.00001 -0.00007 0.00000 0.00007 -0.00002 -0.00004 0.00006 0.00017 0.00026 0.00023 0.00136 0.00136 0.00146 0.00067 0.00050 0.00064 0.00046 0.00059 0.00041 0.00008 0.00005 0.00010 0.00006 0.00003 0.00008 0.00013 0.00010 0.00015 -0.00143 -0.00139 -0.00165 -0.00161 -0.00153 -0.00149 -0.00023 -0.00020 -0.00009 -0.00022 -0.00019 -0.00008 -0.00033 -0.00030 -0.00019 -0.00011 -0.00011 0.00007 0.00007 0.00009 -0.00002 -0.00008 -0.00020 0.00009 0.00018 0.00006 0.00015 -0.00012 -0.00011 -0.00008 -0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00007 -0.00009 0.00004 0.00003 0.00015 0.00015 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00005 -0.00002 -0.00005 -0.00006 -0.00008 -0.00003 -0.00006 0.00001 0.00003 0.00001 0.00003 0.00003 0.00006 0.00006 0.00008 3.45019 3.45357 2.79189 2.79900 2.89066 2.90640 2.10107 2.88004 2.92390 2.09938 2.67513 2.67998 2.67678 2.67691 2.08635 2.08605 2.08530 2.08596 2.08795 2.08860 2.67246 2.07341 2.67074 2.06652 2.66731 2.07057 2.66992 2.07299 2.65948 2.06698 2.66017 2.06728 2.66314 2.06715 2.66043 2.06680 2.00776 1.95039 1.83365 1.91543 1.95929 1.90067 1.90317 1.86874 1.93265 1.90268 1.94603 1.90308 1.90974 2.10703 2.10049 2.07518 2.11447 2.09153 2.07657 1.92930 1.92271 1.92152 1.89210 1.90259 1.89497 1.91909 1.92687 1.94612 1.89011 1.89818 1.88211 2.11316 2.09274 2.07729 2.10761 2.07863 2.09679 2.11016 2.07942 2.09341 2.11302 2.09528 2.07485 2.06858 2.11177 2.10282 2.07388 2.10806 2.10124 2.07195 2.11004 2.10119 2.06878 2.11083 2.10355 2.07750 2.07837 2.12730 2.07957 2.07712 2.12648 -1.15966 2.99451 0.95067 2.81288 -1.34543 0.75647 2.47141 -0.70405 -1.75671 1.35102 0.35252 -2.82294 3.14107 1.05032 -1.03906 1.01786 -1.07290 3.12091 -1.08993 3.10250 1.01312 0.46933 -2.71027 -1.64712 1.45647 2.52548 -0.65411 -1.01824 -3.10270 1.08863 1.06057 -1.02388 -3.11574 -3.11592 1.08280 -1.00905 3.09773 -0.04359 -0.01048 3.13139 -3.10310 0.06016 0.00523 -3.11469 3.09938 -0.06132 -0.00453 3.11795 -3.09832 0.05154 0.00610 -3.12723 0.00690 -3.14083 -3.13497 0.00049 -0.00151 3.13821 -3.12379 0.01593 0.00339 -3.13643 3.12315 -0.01668 -0.00155 -3.13625 3.13188 -0.00283 3.13733 0.00208 0.00184 -3.13342 -3.14117 0.00627 0.00229 -3.13346 3.14078 -0.00715 -0.00257 3.13268 -3.14051 -0.00475 -0.00577 3.12998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.006460 0.001795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.834473e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 4 5 6 8 20 7 9 21 10 12 11 13 22 23 24 25 26 27 14 28 15 29 16 30 17 31 18 32 19 33 18 34 19 35 1.8257 1.8275 1.4775 1.4812 1.5297 1.538 1.1118 1.524 1.5473 1.1109 1.4156 1.4182 1.4165 1.4165 1.1041 1.1039 1.1035 1.1038 1.1049 1.1052 1.4142 1.0972 1.4133 1.0936 1.4115 1.0957 1.4129 1.097 1.4073 1.0938 1.4077 1.094 1.4093 1.0939 1.4078 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 3 3 3 6 6 8 3 3 3 7 7 9 4 4 10 5 5 11 4 4 4 22 22 23 5 5 5 25 25 26 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 8 20 8 20 20 7 9 21 9 21 21 10 12 12 11 13 13 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 18 34 34 19 35 35 14 16 16 15 17 17 115.0253 111.7451 105.0607 109.7439 112.2651 108.9007 109.0428 107.0755 110.7176 109.0174 111.5044 109.0396 109.4218 120.7294 120.3477 118.8954 121.1448 119.8438 118.9762 110.5375 110.1634 110.0947 108.4091 109.0109 108.5758 109.9478 110.4062 111.4972 108.2986 108.7594 107.8434 121.077 119.9063 119.0167 120.7586 119.1 120.1322 120.9043 119.1441 119.9399 121.0682 120.0515 118.8786 118.5227 120.9929 120.4834 118.8259 120.7835 120.3904 118.7166 120.8962 120.3871 118.5345 120.9399 120.5243 119.0362 119.0819 121.8809 119.1516 119.0126 121.8349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 5 5 5 4 4 4 3 3 8 8 20 20 3 3 3 6 6 6 20 20 20 3 3 9 9 21 21 3 3 3 7 7 7 21 21 21 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 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 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 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 18 18 18 18 19 19 19 6 8 20 7 9 21 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 11 13 11 13 11 13 25 26 27 25 26 27 25 26 27 14 28 14 28 16 30 16 30 15 29 15 29 17 31 17 31 18 32 18 32 19 33 19 33 18 34 18 34 19 35 19 35 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 -66.4532 171.5577 54.4565 161.0883 -77.1649 43.259 141.5631 -40.3674 -100.6886 77.3809 20.1643 -161.7662 179.9656 60.1759 -59.5396 58.3152 -61.4745 178.81 -62.4558 177.7545 58.0391 26.9726 -155.2072 -94.2786 83.5417 144.7874 -37.3924 -58.3276 -177.7598 62.3792 60.7791 -58.6531 -178.514 -178.5102 62.0576 -57.8034 177.4927 -2.4915 -0.6045 179.4113 -177.8 3.448 0.3046 -178.4474 177.5759 -3.524 -0.2629 178.6372 -177.5136 2.9593 0.3539 -179.1733 0.3954 -179.9557 -179.6203 0.0286 -0.0876 179.8064 -178.9764 0.9176 0.1923 -179.7061 178.9345 -0.964 -0.0903 -179.694 179.4423 -0.1614 179.7571 0.1217 0.1064 -179.5291 -179.9725 0.3635 0.133 -179.5309 179.9531 -0.4116 -0.1479 179.4874 -179.9397 -0.2753 -0.3342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.0765999999998 AuxInfo=1/0/N:8,9,10,12,11,13,14,16,15,17,4,5,6,7,18,19,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:35ClClOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.207944 0.000000 6.669636 6.541705 0.000000 6.017303 7.909734 1.450003 0.000000 6.861681 6.015186 1.453837 2.457180 0.000000 4.500543 8.130946 2.436744 1.516844 3.081556 0.000000 7.385897 4.500354 2.346724 3.661823 1.514910 4.108183 0.000000 6.718820 8.535516 2.329730 1.524897 3.686397 2.516119 4.649741 0.000000 8.096348 6.718535 2.426205 3.175589 1.526112 4.142903 2.514444 4.265520 0.000000 3.989952 9.395891 3.700142 2.526292 4.158176 1.401818 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0.81397 0.74246 0.60554 0.87835 0.90611 0.78504 0.06965 0.08662 0.05081 1.17436 0.81394 0.75714 0.37795 0.88862 0.90885 0.80843 -0.07996 -0.18266 0.08419 1.17436 0.81392 0.75755 0.39196 0.85580 0.84529 0.90294 -0.03710 -0.00646 -0.16002 1.17422 0.81423 0.72899 0.68157 0.93184 0.92460 0.86972 0.22803 0.22531 0.14483 1.17422 0.81425 0.72874 0.67850 0.92303 0.88147 0.92415 0.21475 0.15347 0.23045 1.17435 0.81403 0.75113 0.54446 0.89150 0.93251 0.80769 0.10764 0.19300 0.21397 1.17436 0.81399 0.75274 0.54787 0.86053 0.85724 0.90914 0.09800 0.22376 0.13424 1.17435 0.81398 0.75238 0.54454 0.91658 0.91164 0.80116 0.19692 -0.00423 0.23342 1.17435 0.81402 0.75143 0.54110 0.86734 0.84702 0.91728 0.16051 0.13709 0.21973 1.17435 0.81406 0.75232 0.50629 0.91188 0.90321 0.81697 0.18894 -0.06884 0.20527 1.17435 0.81404 0.75142 0.51031 0.87157 0.84255 0.91847 0.10699 0.06362 0.16021 1.17435 0.81405 0.75167 0.51714 0.87468 0.94996 0.80772 0.00025 0.16813 0.17004 1.17435 0.81406 0.75207 0.50452 0.87039 0.86827 0.89389 0.10361 0.20448 0.02638 1.17438 0.81398 0.75507 0.61230 0.88843 0.84104 0.86691 0.05070 -0.03564 0.18954 1.17438 0.81397 0.75493 0.60907 0.80777 0.85367 0.93499 0.05506 0.10540 0.04490 0.51702 0.28834 0.51430 0.26804 0.51332 0.26622 0.50989 0.25163 0.51217 0.25377 0.50931 0.25136 0.51220 0.25086 0.51595 0.26978 0.51869 0.23706 0.51131 0.20875 0.51080 0.20809 0.51873 0.23748 0.51459 0.23032 0.51456 0.23085 0.51399 0.22761 0.51469 0.23080 1.2800 2.8878 -1.3241 3.4250 -138.5800 -125.0036 -120.5879 6.0715 0.4964 -0.4362 -10.5228 3.0536 7.4693 6.0715 0.4964 -0.4362 73.3177 76.0745 -0.3327 3.6466 73.4473 -21.6627 -9.6630 22.5593 -2.7669 -18.4255 -8596.8297 -2418.2302 -773.1028 143.0617 252.2811 109.2613 -33.2861 295.3390 -12.1544 -1852.6443 -1454.7668 -530.4823 19.7354 131.3737 32.6422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.0765999999998 AuxInfo=1/0/N:8,9,10,12,11,13,14,16,15,17,4,5,6,7,18,19,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:35ClClOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.015985 0.000000 6.875850 6.778761 0.000000 6.171769 8.206337 1.477489 0.000000 6.964709 6.167137 1.481208 2.495691 0.000000 4.642794 8.559607 2.489463 1.529656 3.070742 0.000000 7.681499 4.644014 2.417063 3.758486 1.523994 4.234225 0.000000 6.869865 8.888887 2.393592 1.537985 3.770810 2.547156 4.790671 0.000000 8.014107 6.849433 2.491916 3.172937 1.547294 4.019849 2.538795 4.387688 0.000000 4.107614 9.732410 3.717844 2.560621 4.036875 1.415614 5.330434 3.491481 4.671463 0.000000 8.567318 4.112083 2.767548 4.239808 2.561660 4.943986 1.416513 4.865395 3.431693 6.206396 0.000000 4.108307 7.996254 2.936992 2.557986 3.460012 1.418208 4.177844 3.281071 4.763465 2.440389 4.777652 0.000000 7.822406 4.108275 3.710707 4.906635 2.545147 5.085096 1.416547 6.074362 3.316993 6.012546 2.440749 4.875609 0.000000 2.794299 10.347425 4.885664 3.866123 5.073748 2.463884 6.205525 4.699383 5.829763 1.414204 7.143720 2.831099 6.671922 0.000000 9.480744 2.797843 4.162464 5.624160 3.861577 6.225511 2.459977 6.178080 4.645309 7.495562 1.413270 5.869052 2.825646 8.330350 0.000000 2.796552 8.713132 4.311284 3.860988 4.617647 2.461651 5.233113 4.542625 5.898491 2.827329 5.927581 1.411455 5.652127 2.462061 6.884105 0.000000 8.809725 2.795988 4.847970 6.147944 3.852529 6.340768 2.463419 7.177775 4.561549 7.335968 2.832048 5.951940 1.412858 7.927700 2.460571 6.648749 0.000000 1.825737 9.864764 5.097261 4.346117 5.291642 2.817057 6.141328 5.103139 6.339192 2.425137 7.000780 2.426894 6.493224 1.407334 8.040192 1.409297 7.600640 0.000000 9.574600 1.827529 5.002071 6.422995 4.339725 6.807638 2.816485 7.197517 5.083415 7.967478 2.428471 6.364069 2.424558 8.656993 1.407719 7.188519 1.407835 8.289487 0.000000 6.626285 8.758314 2.128161 1.111846 2.722550 2.162843 4.172576 2.171972 2.834511 2.648165 4.789713 3.441363 5.251035 4.054770 6.201050 4.613232 6.567818 4.830867 6.944488 0.000000 6.021300 6.621817 2.121452 2.634294 1.110934 2.629412 2.159017 4.089839 2.184367 3.388209 3.392977 2.955547 2.697630 4.237315 4.575201 3.889998 4.084137 4.424787 4.824986 2.854939 0.000000 6.708373 9.958134 3.374487 2.185344 4.640491 2.794607 5.779587 1.104052 5.150294 3.338895 5.947787 3.657475 7.007078 4.466137 7.267885 4.711168 8.165506 5.022897 8.254681 2.530581 4.797128 0.000000 6.750983 8.547487 2.634367 2.180460 4.076194 2.813724 4.817338 1.103889 4.979093 3.947961 4.706768 3.046557 6.082245 4.957139 5.895260 4.266999 7.052442 5.061801 6.949482 3.091770 4.381540 1.790884 0.000000 7.949551 8.877573 2.627770 2.179282 3.983106 3.499248 4.918846 1.103487 4.325221 4.412692 4.805617 4.263312 6.286979 5.699565 6.094386 5.582152 7.329565 6.165560 7.222993 2.494659 4.546379 1.797314 1.792302 0.000000 8.940045 6.714117 2.734701 3.584312 2.185862 4.707030 2.795293 4.494586 1.103845 5.482517 3.250198 5.427752 3.736826 6.721769 4.402104 6.671314 4.776340 7.215868 5.026539 3.279491 3.099531 5.332986 5.069373 4.167394 0.000000 8.341787 6.679688 3.448697 4.152186 2.192505 4.774538 2.785890 5.451162 1.104891 5.292248 3.847558 5.418985 3.081791 6.307930 4.850001 6.409119 4.263915 6.785936 4.996582 3.792632 2.540127 6.188836 6.007752 5.428821 1.790281 0.000000 7.785451 7.937878 2.790699 2.926291 2.206594 3.763247 3.505453 4.149542 1.105242 4.142616 4.393484 4.782225 4.282268 5.366946 5.676775 5.873690 5.591162 6.099700 6.156434 2.235146 2.529322 4.713965 4.931843 4.123689 1.795755 1.786257 0.000000 4.964313 10.313224 4.040736 2.768725 4.321362 2.180974 5.757225 3.646041 4.595077 1.097208 6.647882 3.437982 6.487731 2.170061 7.997621 3.924497 7.865003 3.417395 8.509027 2.411916 3.790859 3.352686 4.354091 4.396832 5.366260 5.219458 3.841065 0.000000 8.702041 4.976006 2.402607 3.809813 2.759561 4.742412 2.170049 4.135828 3.547963 6.059582 1.093566 4.697518 3.428900 7.107817 2.178278 5.973698 3.925459 7.046489 3.423847 4.399627 3.705336 5.239108 3.958522 3.936542 3.188980 4.220645 4.355284 6.442110 0.000000 4.972783 7.164882 2.638363 2.749588 3.288907 2.173798 3.668932 3.272489 4.738221 3.430866 4.010762 1.095694 4.456026 3.926632 5.007622 2.176342 5.376243 3.423635 5.593346 3.782453 3.056927 3.897184 2.777213 4.116921 5.244570 5.423815 4.971769 4.340780 3.906999 0.000000 7.369077 4.963118 4.093601 5.052473 2.750228 5.020302 2.183192 6.387742 3.361340 5.721783 3.438600 4.892540 1.096983 6.260246 3.922545 5.498136 2.167161 6.142148 3.415769 5.269193 2.513980 7.215650 6.498757 6.698872 4.034924 2.906532 4.167727 6.164285 4.339287 4.704153 0.000000 2.922393 11.313391 5.839199 4.747504 5.948624 3.457891 7.137914 5.551654 6.534202 2.188481 8.139254 3.924865 7.537318 1.093807 9.338109 3.449921 8.815416 2.176878 9.619208 4.751489 5.081627 5.182201 5.901843 6.511274 7.457800 6.939194 5.954282 2.509752 8.114801 5.020378 7.025542 0.000000 10.261339 2.925059 4.801791 6.239426 4.745153 6.935876 3.453988 6.561297 5.480522 8.264780 2.185554 6.550201 3.919571 9.131174 1.093969 7.594761 3.447973 8.813153 2.176369 6.859769 5.527200 7.659566 6.185464 6.373510 5.083948 5.770929 6.479527 8.764646 2.522178 5.604869 5.016426 10.164933 0.000000 2.923664 8.544494 4.978504 4.741634 5.253075 3.456106 5.596820 5.318063 6.643465 3.921168 6.180536 2.185049 5.884727 3.449028 6.954803 1.093895 6.693697 2.177694 7.173581 5.580228 4.565842 5.553689 4.859012 6.331035 7.378860 7.102036 6.747354 5.018299 6.299006 2.520078 5.791491 4.346914 7.614224 0.000000 9.140559 2.924244 5.826398 7.056339 4.730615 7.115190 3.457187 8.160935 5.354133 8.005052 3.925713 6.677917 2.186625 8.471249 3.448628 7.211440 1.093711 8.091512 2.177685 7.436483 4.797774 9.115813 8.042946 8.359564 5.649087 4.885293 6.345724 8.547533 5.019091 6.175690 2.505074 9.300946 4.346266 7.185409 0.000000 0.4734488 0.1258616 0.1092126 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 10178 LenP2D= 32186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.79D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 221 221 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1613.15300427328 -1613.24311799608 -0.090113722805 -1613.47394887284 -0.230830876754 -1613.47832481065 -0.004375937809 -1613.52102261089 -0.042697800247 -1613.52154306304 -0.000520452146 -1613.52160296578 -0.000059902742 -1613.52161581779 -0.000012852006 -1613.52173649330 -0.000120675514 -1613.52173914030 -0.000002646995 -1613.52173860150 0.000000538792 -1613.52173938509 -0.000000783585 -1613.52173939350 -0.000000008414 -1613.52173939392 -0.000000000413 -1613.52173939397 -0.000000000056 -1613.52173939398 -0.000000000010 -1613.52173939 16 1.608369640343e+03 -6.921731246016e+03 2.138684231780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. 5.03606775e-01 1.13613097e+00 -5.20922104e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024503819 -0.038281825 -0.006677426 -0.036340371 -0.025108769 0.013306243 -0.002294303 0.003069797 0.010135925 -0.002488553 0.002274247 0.004453673 -0.003360015 -0.003151898 0.002257404 -0.002757982 0.010702061 -0.004001340 0.009067687 0.000616320 -0.009564866 0.004437155 0.007084718 0.004837084 -0.002545526 0.005999993 -0.005863559 0.001980476 0.003151976 -0.001703886 0.003393757 0.008182611 0.006345536 -0.008382144 -0.000477580 0.005735005 0.001028921 0.000328329 -0.003466041 0.005986833 0.003466977 -0.002986875 -0.000603428 0.002739773 0.004841564 -0.003906220 -0.003472485 0.003443169 -0.001175481 -0.003885920 -0.006371649 -0.011206125 0.017544337 0.003106830 0.016726401 0.011481069 -0.006341135 0.005558887 0.000068352 0.001903198 -0.004485709 0.000023305 -0.000988696 0.006133953 0.001437861 0.000033806 -0.000427088 -0.004805747 0.000066116 -0.002148505 0.004378181 -0.001524401 -0.002362018 -0.000463008 0.004066569 -0.002642370 -0.001919800 -0.005199036 0.006331319 0.003072542 -0.003537126 0.001087813 0.004455958 -0.002100509 0.000244119 -0.000979932 -0.000246036 -0.000522316 -0.000042512 -0.000428274 0.002346183 -0.000793602 -0.004042917 0.002984763 -0.000925651 -0.001604304 -0.001931287 -0.000161899 0.002695134 -0.000351751 -0.002974981 0.000658996 -0.001880894 -0.002632797 -0.001238178 0.038281825 0.007921177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1613.53685221876 -1613.53687268010 -0.000020461332 -1613.53687261346 0.000000066634 -1613.53687274966 -0.000000136198 -1613.53687275720 -0.000000007538 -1613.53687275922 -0.000000002024 -1613.53687275932 -0.000000000096 -1613.53687275927 0.000000000052 -1613.53687276 8 1.607336878135e+03 -6.848832995271e+03 2.102784645297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705853 -100.699991 -18.770237 -9.973640 -9.966968 -9.966624 -9.963353 -9.928510 -9.927927 -9.926956 -9.926488 -9.923515 -9.921788 -9.921577 -9.920111 -9.919579 -9.913904 -9.896971 -9.895088 -9.184872 -9.179021 -7.010599 -7.004716 -6.996939 -6.996575 -6.991085 -6.990765 -0.940200 -0.815404 -0.808768 -0.772342 -0.763937 -0.724618 -0.697117 -0.694372 -0.688690 -0.659591 -0.653071 -0.583855 -0.572588 -0.568674 -0.561605 -0.532264 -0.519263 -0.470308 -0.466887 -0.461317 -0.431257 -0.422515 -0.419218 -0.408243 -0.404826 -0.404151 -0.393313 -0.386738 -0.382676 -0.372495 -0.362035 -0.351833 -0.348082 -0.346872 -0.342288 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34 35 Cl Cl O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.014089 -0.019481 -0.314217 -0.129642 -0.112944 0.449138 0.461769 -0.723337 -0.723033 -0.430284 -0.371875 -0.340757 -0.429874 -0.204457 -0.213554 -0.227991 -0.212020 -0.156717 -0.154140 0.194642 0.217666 0.220453 0.238480 0.234061 0.239325 0.236944 0.214272 0.244253 0.279934 0.281103 0.243788 0.255089 0.254590 0.258395 0.254512 0.00000 -9.96662 -9.96335 -9.92851 -9.92793 -9.92696 -9.92649 -9.92351 -9.92179 -9.92158 -9.92011 -9.91958 -9.91390 -9.89697 -9.89509 -9.18487 -9.17902 -7.01060 -7.00472 -6.99694 -6.99658 -6.99109 -6.99076 -0.94020 -0.81540 -0.80877 -0.77234 -0.76394 -0.72462 -0.69712 -0.69437 -0.68869 -0.65959 -0.65307 -0.58385 -0.57259 -0.56867 -0.56160 -0.53226 -0.51926 -0.47031 -0.46689 -0.46132 -0.43126 -0.42251 -0.41922 -0.40824 -0.40483 -0.40415 -0.39331 -0.38674 -0.38268 -0.37249 -0.36204 -0.35183 -0.34808 -0.34687 -0.34229 -0.33780 -0.32696 -0.31864 -0.31465 -0.30914 -0.29065 -0.28385 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97456 1.01046 1.08756 0.92792 1.79595 1.78961 1.80199 0.22805 0.22835 0.22770 0.83453 0.75590 0.91000 0.84153 0.71325 0.96174 0.74383 1.22403 0.97454 1.01048 1.08683 0.92845 1.78742 1.79818 1.80199 0.22867 0.22800 0.22752 0.72629 0.86159 0.91202 0.68077 0.89066 0.95408 1.13240 0.85935 0.94017 0.94266 1.00060 1.31283 1.09307 0.24990 0.45085 0.33016 1.17444 0.81395 0.73931 0.61227 0.71386 0.89864 0.93460 0.03189 0.09707 0.11991 1.17443 0.81397 0.74002 0.62422 0.87981 0.89891 0.77205 0.06097 0.09083 0.04726 1.17440 0.81397 0.75620 0.39427 0.85825 0.89925 0.82808 -0.01999 -0.16390 0.00057 1.17440 0.81394 0.75678 0.41123 0.86229 0.83515 0.88843 -0.07838 0.01412 -0.13030 1.17424 0.81426 0.72746 0.69270 0.92582 0.92269 0.86469 0.21986 0.22536 0.14389 1.17425 0.81429 0.72739 0.68705 0.92243 0.88160 0.90526 0.21903 0.16105 0.21032 1.17439 0.81405 0.75141 0.55906 0.85986 0.91890 0.83272 0.12637 0.20180 0.19405 1.17439 0.81402 0.75292 0.55928 0.86866 0.84510 0.89727 0.08652 0.23309 0.15263 1.17438 0.81402 0.75278 0.55260 0.88066 0.90089 0.83076 0.19251 0.01906 0.23272 1.17438 0.81405 0.75107 0.55294 0.87723 0.83723 0.89968 0.14589 0.14699 0.21369 1.17438 0.81410 0.75338 0.51913 0.88431 0.88815 0.84370 0.19238 -0.06099 0.19051 1.17438 0.81408 0.75275 0.52224 0.88248 0.82963 0.90384 0.08927 0.08279 0.15588 1.17438 0.81408 0.75283 0.53113 0.84915 0.94033 0.82683 0.03325 0.16599 0.13076 1.17438 0.81409 0.75307 0.51830 0.87665 0.85778 0.88230 0.07049 0.20904 0.05732 1.17452 0.81399 0.75141 0.65175 0.84025 0.81512 0.87317 0.07460 -0.01752 0.13553 1.17452 0.81399 0.75129 0.64598 0.76726 0.84368 0.91798 0.03372 0.11661 0.04087 0.51773 0.29245 0.51483 0.27234 0.50890 0.27085 0.50881 0.25738 0.50916 0.25742 0.50784 0.25502 0.50867 0.26082 0.51160 0.27711 0.51476 0.24717 0.51135 0.21186 0.51111 0.21935 0.51511 0.24690 0.51157 0.23267 0.51175 0.23486 0.51132 0.23147 0.51183 0.23364 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.056961 -0.065324 -0.311992 -0.135932 -0.102475 0.458892 0.452341 -0.710965 -0.702686 -0.432605 -0.383871 -0.350394 -0.413148 -0.199047 -0.207327 -0.218734 -0.213421 -0.112817 -0.105892 0.189822 0.212836 0.220257 0.233811 0.233422 0.237139 0.230510 0.211291 0.238071 0.276793 0.269539 0.237989 0.255761 0.253390 0.257207 0.254522 0.00000 6.46984553e-01 1.17003303e+00 -4.76787258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6445 2.9739 -1.2119 3.6079 -145.7693 -125.3481 -119.9613 6.2416 0.8423 -0.9205 -15.4098 5.0115 10.3983 6.2416 0.8423 -0.9205 87.5452 61.1951 11.1335 7.5438 78.6323 -15.3361 -1.5772 17.4826 4.3739 -24.7531 -10000.2790 -2228.6931 -849.2276 174.9397 294.1498 147.9703 -104.4893 333.0107 -83.1501 -2005.5616 -1617.0494 -509.1938 -7.7740 154.7670 46.8782 0 -1613.5368728 6.519E-9 1.466E-5 -11.456795,3.7259132,7.7308818,4.6404652,0.6261941,-0.6843701 C01 [X(C16H16Cl2O1)] 0.6469846 1.170033 -0.4767873 @ 0.000002262 0.000013088 -0.000000865 0.000009323 -0.000004893 -0.000009171 0.000048553 -0.000004104 -0.000025677 -0.000075668 0.000005334 0.000010355 0.000028199 0.000037648 -0.000006539 0.000009932 -0.000028650 0.000006869 -0.000034367 -0.000003280 0.000025780 0.000014111 -0.000005093 -0.000006686 -0.000005879 -0.000036856 0.000034065 0.000004447 0.000021306 -0.000001814 0.000014486 -0.000001627 0.000001247 -0.000012891 0.000018101 0.000001476 0.000015735 0.000001599 -0.000019251 0.000013856 0.000004009 -0.000005530 -0.000020122 -0.000014141 0.000000598 0.000021230 -0.000018905 -0.000006301 -0.000009923 -0.000015232 -0.000007361 -0.000007518 0.000002212 0.000009627 0.000003693 -0.000003442 -0.000002772 0.000000448 -0.000000305 0.000002041 -0.000001300 -0.000004672 0.000000771 -0.000007821 0.000002452 0.000009203 -0.000006943 -0.000000711 0.000005216 -0.000007546 0.000000400 0.000009798 -0.000001739 0.000005033 -0.000011042 0.000002363 0.000003620 -0.000006448 -0.000004926 0.000010701 -0.000001725 -0.000004700 0.000005357 0.000009162 0.000001098 -0.000002267 -0.000007738 -0.000000453 0.000006864 0.000001231 0.000004261 0.000004087 -0.000000954 -0.000000239 0.000004088 0.000006586 0.000001652 -0.000008381 -0.000007440 0.000002438 0.000006277 -0.000003433 0.000003947 0.000000384 -0.000003277 279.0765999999998 AuxInfo=1/0/N:8,9,10,12,11,13,14,16,15,17,4,5,6,7,18,19,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:35ClClOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000251245 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.0765999999998 0 1 AuxInfo=1/0/N:8,9,10,12,11,13,14,16,15,17,4,5,6,7,18,19,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:35ClClOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22475.inp" -scrdir="/scratch/" chk=000251245-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 000251245 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 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000057 0.091537 0.029063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.516557e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1525.1746859583 238 544 238 77 77 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.0765999999998 AuxInfo=1/0/N:8,9,10,12,11,13,14,16,15,17,4,5,6,7,18,19,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:35ClClOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.015985 0.000000 6.875850 6.778761 0.000000 6.171769 8.206336 1.477489 0.000000 6.964709 6.167137 1.481207 2.495691 0.000000 4.642794 8.559607 2.489462 1.529656 3.070741 0.000000 7.681499 4.644013 2.417063 3.758486 1.523994 4.234224 0.000000 6.869865 8.888887 2.393591 1.537985 3.770809 2.547157 4.790670 0.000000 8.014107 6.849433 2.491916 3.172937 1.547294 4.019848 2.538794 4.387687 0.000000 4.107614 9.732410 3.717844 2.560621 4.036875 1.415614 5.330434 3.491480 4.671462 0.000000 8.567318 4.112083 2.767548 4.239808 2.561659 4.943986 1.416513 4.865395 3.431692 6.206396 0.000000 4.108308 7.996253 2.936991 2.557985 3.460011 1.418207 4.177843 3.281072 4.763464 2.440389 4.777652 0.000000 7.822406 4.108275 3.710707 4.906635 2.545147 5.085095 1.416548 6.074362 3.316993 6.012546 2.440749 4.875608 0.000000 2.794299 10.347425 4.885663 3.866123 5.073748 2.463884 6.205525 4.699383 5.829762 1.414204 7.143720 2.831099 6.671921 0.000000 9.480744 2.797843 4.162464 5.624160 3.861577 6.225510 2.459977 6.178079 4.645308 7.495561 1.413270 5.869051 2.825645 8.330349 0.000000 2.796552 8.713132 4.311283 3.860987 4.617647 2.461650 5.233113 4.542624 5.898491 2.827329 5.927581 1.411455 5.652127 2.462061 6.884104 0.000000 8.809725 2.795987 4.847971 6.147944 3.852529 6.340768 2.463420 7.177775 4.561550 7.335969 2.832048 5.951940 1.412859 7.927700 2.460571 6.648749 0.000000 1.825737 9.864764 5.097261 4.346117 5.291642 2.817058 6.141328 5.103139 6.339192 2.425137 7.000780 2.426895 6.493224 1.407334 8.040192 1.409297 7.600640 0.000000 9.574599 1.827529 5.002071 6.422995 4.339725 6.807637 2.816485 7.197517 5.083414 7.967477 2.428471 6.364068 2.424558 8.656992 1.407719 7.188518 1.407835 8.289487 0.000000 6.626285 8.758314 2.128161 1.111847 2.722550 2.162843 4.172576 2.171972 2.834511 2.648165 4.789713 3.441362 5.251035 4.054769 6.201050 4.613231 6.567819 4.830866 6.944488 0.000000 6.021300 6.621817 2.121451 2.634294 1.110934 2.629412 2.159017 4.089839 2.184366 3.388210 3.392977 2.955547 2.697629 4.237315 4.575200 3.889999 4.084137 4.424788 4.824985 2.854940 0.000000 6.708373 9.958133 3.374487 2.185343 4.640490 2.794608 5.779587 1.104052 5.150293 3.338895 5.947786 3.657475 7.007078 4.466137 7.267884 4.711167 8.165505 5.022897 8.254681 2.530581 4.797128 0.000000 6.750984 8.547487 2.634367 2.180460 4.076194 2.813725 4.817338 1.103889 4.979093 3.947961 4.706769 3.046557 6.082246 4.957140 5.895260 4.266999 7.052442 5.061801 6.949482 3.091770 4.381541 1.790883 0.000000 7.949552 8.877573 2.627770 2.179282 3.983106 3.499248 4.918846 1.103487 4.325221 4.412692 4.805617 4.263312 6.286979 5.699565 6.094386 5.582152 7.329566 6.165560 7.222993 2.494660 4.546379 1.797314 1.792302 0.000000 8.940044 6.714116 2.734700 3.584311 2.185861 4.707030 2.795292 4.494585 1.103846 5.482517 3.250197 5.427751 3.736825 6.721769 4.402104 6.671314 4.776340 7.215868 5.026539 3.279492 3.099530 5.332986 5.069373 4.167393 0.000000 8.341787 6.679688 3.448697 4.152186 2.192505 4.774537 2.785890 5.451161 1.104891 5.292248 3.847558 5.418985 3.081791 6.307929 4.850000 6.409119 4.263916 6.785935 4.996582 3.792632 2.540126 6.188836 6.007753 5.428821 1.790282 0.000000 7.785451 7.937878 2.790699 2.926292 2.206594 3.763248 3.505453 4.149542 1.105242 4.142617 4.393483 4.782225 4.282268 5.366946 5.676775 5.873690 5.591162 6.099701 6.156434 2.235147 2.529322 4.713965 4.931844 4.123690 1.795755 1.786257 0.000000 4.964312 10.313223 4.040736 2.768725 4.321362 2.180974 5.757225 3.646041 4.595077 1.097207 6.647882 3.437981 6.487730 2.170060 7.997620 3.924496 7.865003 3.417395 8.509026 2.411915 3.790859 3.352686 4.354091 4.396832 5.366260 5.219457 3.841066 0.000000 8.702041 4.976005 2.402607 3.809813 2.759561 4.742411 2.170049 4.135828 3.547963 6.059582 1.093566 4.697517 3.428901 7.107817 2.178278 5.973697 3.925459 7.046489 3.423847 4.399627 3.705336 5.239108 3.958523 3.936542 3.188979 4.220646 4.355284 6.442110 0.000000 4.972783 7.164882 2.638362 2.749587 3.288906 2.173797 3.668932 3.272489 4.738220 3.430866 4.010762 1.095693 4.456026 3.926631 5.007622 2.176341 5.376243 3.423635 5.593346 3.782452 3.056927 3.897184 2.777214 4.116921 5.244569 5.423814 4.971769 4.340779 3.907000 0.000000 7.369076 4.963118 4.093601 5.052472 2.750229 5.020301 2.183192 6.387741 3.361340 5.721783 3.438599 4.892539 1.096983 6.260245 3.922545 5.498136 2.167162 6.142147 3.415769 5.269193 2.513979 7.215649 6.498757 6.698871 4.034923 2.906531 4.167727 6.164285 4.339287 4.704153 0.000000 2.922393 11.313391 5.839198 4.747504 5.948624 3.457891 7.137914 5.551654 6.534202 2.188481 8.139254 3.924865 7.537317 1.093807 9.338108 3.449921 8.815416 2.176877 9.619207 4.751489 5.081627 5.182201 5.901843 6.511274 7.457800 6.939194 5.954282 2.509751 8.114801 5.020377 7.025542 0.000000 10.261339 2.925060 4.801792 6.239425 4.745153 6.935875 3.453988 6.561297 5.480523 8.264780 2.185554 6.550200 3.919572 9.131173 1.093969 7.594761 3.447973 8.813154 2.176370 6.859769 5.527200 7.659566 6.185464 6.373510 5.083948 5.770930 6.479527 8.764646 2.522178 5.604869 5.016426 10.164933 0.000000 2.923664 8.544493 4.978503 4.741633 5.253074 3.456105 5.596820 5.318063 6.643464 3.921168 6.180536 2.185048 5.884726 3.449028 6.954802 1.093895 6.693697 2.177694 7.173581 5.580227 4.565842 5.553688 4.859012 6.331035 7.378859 7.102035 6.747354 5.018298 6.299005 2.520078 5.791490 4.346913 7.614223 0.000000 9.140558 2.924243 5.826398 7.056338 4.730615 7.115189 3.457187 8.160934 5.354132 8.005052 3.925712 6.677916 2.186625 8.471248 3.448627 7.211440 1.093710 8.091512 2.177684 7.436483 4.797773 9.115812 8.042946 8.359563 5.649086 4.885292 6.345723 8.547532 5.019091 6.175690 2.505074 9.300946 4.346266 7.185408 0.000000 C16H16Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.0765999999998 AuxInfo=1/0/N:8,9,10,12,11,13,14,16,15,17,4,5,6,7,18,19,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:35ClClOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4734489 0.1258617 0.1092126 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= 11935 NPrTT= 59098 LenC2= 10178 LenP2D= 32186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.79D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 221 221 221 221 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1613.20282887111 -1613.27909646694 -0.076267595827 -1613.49390098711 -0.214804520175 -1613.49159139879 0.002309588319 -1613.53602544558 -0.044434046786 -1613.53677842982 -0.000752984245 -1613.53683053275 -0.000052102926 -1613.53685047100 -0.000019938247 -1613.53692233620 -0.000071865200 -1613.53692530130 -0.000002965104 -1613.53692420242 0.000001098878 -1613.53692576150 -0.000001559079 -1613.53692578681 -0.000000025307 -1613.53692578744 -0.000000000635 -1613.53692578744 0.000000000009 -1613.53692578744 -0.000000000008 -1613.53692579 16 1.607336813998e+03 -6.848833140189e+03 2.102784714445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 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= 760000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.52D+02 6.46D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 7.04D+01 1.40D+00. 105 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 6.19D-01 1.03D-01. 105 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 6.02D-04 3.27D-03. 75 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 9.42D-08 2.07D-05. 8 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 9.23D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.40D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 506 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.248 -5.590 192.360 -29.665 -3.149 143.589 381.201 -13.286 355.053 -85.132 -10.216 272.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3500.800S Fri Feb 9 13:40:10 2018 -100.70586 -100.70000 -18.77025 -9.97365 -9.96697 -9.96663 -9.96335 -9.92851 -9.92792 -9.92695 -9.92648 -9.92352 -9.92179 -9.92157 -9.92011 -9.91958 -9.91390 -9.89696 -9.89508 -9.18487 -9.17903 -7.01060 -7.00472 -6.99694 -6.99658 -6.99109 -6.99077 -0.94021 -0.81541 -0.80878 -0.77234 -0.76394 -0.72462 -0.69711 -0.69437 -0.68869 -0.65959 -0.65307 -0.58385 -0.57259 -0.56867 -0.56160 -0.53227 -0.51926 -0.47031 -0.46689 -0.46132 -0.43126 -0.42252 -0.41922 -0.40824 -0.40482 -0.40415 -0.39331 -0.38673 -0.38267 -0.37249 -0.36203 -0.35183 -0.34808 -0.34687 -0.34229 -0.33780 -0.32696 -0.31864 -0.31465 -0.30914 -0.29065 -0.28385 -0.27184 -0.26976 -0.26584 -0.24594 -0.23895 -0.22676 -0.21853 -0.21523 -0.05792 -0.05565 -0.05004 -0.04604 -0.01812 -0.01268 0.05583 0.07379 0.07592 0.08849 0.09124 0.09563 0.10017 0.10669 0.11345 0.12424 0.13291 0.14049 0.14369 0.14523 0.14717 0.15249 0.15642 0.16264 0.16662 0.17215 0.17740 0.18099 0.19409 0.19659 0.19862 0.20721 0.22971 0.23726 0.23877 0.24572 0.25062 0.26808 0.27295 0.28023 0.28507 0.29258 0.29679 0.29967 0.30648 0.32013 0.32801 0.33303 0.33475 0.33619 0.34796 0.35123 0.35746 0.35839 0.36381 0.36993 0.38205 0.38427 0.39374 0.39555 0.40042 0.40253 0.40396 0.41039 0.41545 0.42896 0.43916 0.44451 0.45068 0.45522 0.46230 0.46717 0.49351 0.50530 0.51133 0.51689 0.52271 0.54070 0.55113 0.56551 0.59682 0.60818 0.61519 0.62593 0.63077 0.63890 0.66343 0.67531 0.68847 0.69439 0.69679 0.70236 0.72926 0.74247 0.75598 0.76767 0.78366 0.80096 0.86933 0.87377 0.88973 0.89563 0.91041 0.93183 0.94602 0.95554 0.97898 0.98823 0.99018 1.01037 1.02627 1.03687 1.04145 1.05325 1.07258 1.09300 1.09434 1.10073 1.11047 1.13275 1.13824 1.16346 1.16981 1.19473 1.21018 1.23742 1.28959 1.30523 1.33947 1.35973 1.39263 1.46243 1.47269 1.77309 5.87215 5.87789 5.90296 5.90760 5.90846 5.91329 8.79827 8.80680 22.27816 22.30238 22.49123 22.49977 22.55803 22.56366 22.57817 22.58525 22.62636 22.63743 22.64229 22.65560 22.69107 22.69365 22.76479 22.77366 41.55528 217.69919 217.70773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.056920 -0.065302 -0.311932 -0.136104 -0.102330 0.458642 0.452188 -0.710812 -0.702619 -0.432465 -0.383551 -0.350183 -0.413192 -0.198992 -0.207330 -0.218738 -0.213349 -0.112936 -0.105941 0.189889 0.212817 0.220215 0.233782 0.233406 0.237113 0.230492 0.211253 0.238013 0.276601 0.269485 0.237970 0.255726 0.253379 0.257218 0.254503 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 O C C C C C C C C C C C C C C C C -0.056920 -0.065302 -0.311932 0.053786 0.110488 0.458642 0.452188 -0.023409 -0.023760 -0.194452 -0.106949 -0.080698 -0.175222 0.056734 0.046049 0.038480 0.041154 -0.112936 -0.105941 0.00000 -6.45318999e-01 1.13523201e+00 5.56164617e-01 2.38247607e+02 -5.58954987e+00 1.92359759e+02 -2.96650844e+01 -3.14884724e+00 1.43589488e+02 -5.2145 -1.2251 0.0027 0.0028 0.0034 6.7956 13.3273 21.5027 34.1374 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6151 21.0653 34.0431 45.1790 64.3030 95.9226 108.6060 151.1513 163.8471 197.7155 209.1494 223.0167 229.7659 245.7573 276.2505 303.3093 319.9160 347.6989 389.1636 405.1730 407.5025 410.4630 438.7247 455.1552 531.1551 541.1780 549.2860 621.5278 626.5037 640.0441 655.8770 718.1229 723.3690 765.6855 777.3159 818.7656 827.0469 829.5569 837.8329 841.0597 929.6644 951.0026 952.2547 974.6301 978.7530 984.7048 999.3699 1001.4997 1005.9366 1055.7788 1069.6536 1070.6185 1072.1963 1083.6637 1096.8523 1111.4992 1124.7133 1179.5465 1180.7762 1207.8501 1215.6674 1281.5948 1284.0808 1293.9495 1306.3366 1311.4170 1337.6908 1379.5217 1382.3379 1383.1156 1388.9967 1395.2114 1397.9563 1459.4026 1463.9371 1467.8757 1470.7734 1477.0793 1480.2710 1587.7353 1589.1918 1598.7877 1603.4143 2946.4397 2961.6118 2984.8916 2994.4425 3078.4245 3095.9371 3097.4864 3100.8537 3122.4327 3125.4888 3143.6495 3157.0029 3168.4164 3170.2237 3171.4026 3177.1318 9.4201 3.9239 4.1853 4.3086 5.3929 5.8662 4.5765 5.0810 4.5811 2.1435 3.5873 1.4732 1.1597 4.2003 6.2216 4.3738 4.9263 5.4057 4.5426 3.7816 2.9312 3.3140 5.2603 4.9355 2.8684 2.9131 3.7247 6.5555 7.0464 4.3994 4.2517 3.5298 3.5416 3.9426 3.2908 2.2402 1.4752 1.4523 1.3319 1.3283 2.5767 1.3392 1.3517 1.3533 1.3685 2.4228 4.2104 3.7674 2.2836 2.1157 2.3810 2.3415 2.3924 2.1200 1.7108 1.4028 1.8444 1.1143 1.1137 2.3315 2.0176 1.3520 1.3322 1.2387 1.3679 1.5762 1.7246 2.6184 1.6742 3.8729 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