Gaussian 09 GINC-KIMIK2106 CBGUSER 000005203 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 289.09459999999984 0 1 AuxInfo=1/0/N:17,15,16,11,12,14,5,19,7,13,10,4,8,9,20,18,6,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:37ClClNCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5s6;s4;s6s8;s4;s8;s9;s10;s10;s11;s12s15;s3;s1s13;s14;s2s18s19;s4;s5;s5;s6;s7;s7;s3;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14679.inp" -scrdir="/scratch/" chk=000005203.chk nprocshared=8 mem=21GB #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 000005203 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 18 20 6 17 27 5 8 10 21 7 22 23 7 9 24 25 26 9 11 12 13 14 15 28 16 29 18 30 19 31 16 32 33 34 35 36 20 20 37 1.729 1.7287 1.4666 1.4529 1.0204 1.5422 1.5266 1.5237 1.1007 1.5239 1.0979 1.0966 1.5341 1.5148 1.0991 1.094 1.1 1.4106 1.4085 1.4071 1.3908 1.391 1.395 1.0874 1.3932 1.0877 1.3949 1.0876 1.395 1.0864 1.3893 1.086 1.0859 1.0939 1.0953 1.0959 1.3949 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 6 17 5 5 5 8 8 10 4 4 4 7 7 22 3 3 3 7 7 9 5 5 5 6 6 25 4 4 9 6 6 8 4 4 13 8 8 15 9 9 16 10 10 18 10 10 19 11 11 16 12 12 15 3 3 3 34 34 35 1 1 13 14 14 20 2 2 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 17 27 27 8 10 21 10 21 21 7 22 23 22 23 23 7 9 24 9 24 24 6 25 26 25 26 26 9 11 11 8 12 12 13 14 14 15 28 28 16 29 29 18 30 30 19 31 31 16 32 32 15 33 33 34 35 36 35 36 36 13 20 20 20 37 37 18 19 19 110.5791 108.8395 108.7772 113.9551 108.9718 106.1195 114.2453 104.5805 108.433 111.0972 109.2173 112.1419 109.5408 108.9508 105.7347 110.3505 110.696 109.2395 111.2781 107.3628 107.8016 110.971 110.7119 108.1407 113.8212 108.4658 104.3535 121.6733 119.5627 118.6343 121.9389 118.5891 119.4698 119.7308 119.6995 120.5696 121.1607 120.5816 118.2573 120.9267 120.1703 118.9018 119.7225 120.3642 119.911 119.7099 121.0908 119.1993 119.9488 119.9681 120.0822 119.8124 120.0554 120.1298 112.4127 112.8276 108.5454 110.2176 105.5502 106.8554 117.8376 122.1651 119.9973 120.0036 119.0114 120.985 122.1922 117.8106 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 17 17 17 27 27 27 6 6 6 27 27 27 8 8 8 10 10 10 21 21 21 5 5 10 10 21 21 5 5 8 8 21 21 4 4 4 22 22 22 23 23 23 3 3 3 9 9 9 24 24 24 3 3 7 7 24 24 4 4 11 11 4 4 9 9 6 6 8 8 4 4 14 14 4 4 13 13 8 8 28 28 9 9 29 29 10 10 30 30 10 10 31 31 11 11 32 32 1 1 13 13 14 14 37 37 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 6 6 6 6 6 6 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20 7 9 24 7 9 24 34 35 36 34 35 36 7 22 23 7 22 23 7 22 23 9 11 9 11 9 11 13 14 13 14 13 14 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 8 12 8 12 8 12 6 12 6 12 15 28 15 28 16 29 16 29 18 30 18 30 19 31 19 31 16 32 16 32 15 33 15 33 1 20 1 20 20 37 20 37 12 33 12 33 2 19 2 19 2 18 2 18 55.9369 179.5705 -61.8749 175.3695 -60.9969 57.5577 -79.0508 46.3431 164.575 161.4791 -73.1269 45.1049 -39.7369 -160.6774 82.4575 -168.632 70.4275 -46.4376 74.7914 -46.1491 -163.0142 10.5783 -173.619 136.7532 -47.4441 -104.8568 70.9459 64.9051 -115.1173 -63.8287 116.1489 179.9953 -0.027 61.8529 -170.7496 -56.9977 -177.3971 -49.9996 63.7523 -62.1757 65.2218 178.9737 71.0065 -54.6727 -170.3389 -52.2893 -177.9685 66.3652 -170.033 64.2878 -51.3785 -100.186 79.2649 22.9121 -157.637 140.3899 -40.1591 -2.2164 178.3373 -178.0568 2.4969 -178.3005 1.4616 -2.3702 177.3919 179.3589 -0.251 -1.1762 179.2138 179.9633 0.5199 -0.0141 -179.4576 -179.9743 -0.0036 0.0031 179.9739 0.8595 -179.4706 -178.908 0.7619 -0.3624 -179.7975 179.2524 -0.1827 179.9632 0.0135 -0.5908 179.4596 0.0084 179.9862 -179.9629 0.0149 0.5285 179.9632 -179.141 0.2936 0.0867 -179.9495 -179.9658 -0.0021 179.9564 -0.0089 -0.0209 -179.9862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 13203 NPrTT= 65449 LenC2= 11567 LenP2D= 36838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.66D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00446 0.00486 0.00732 0.00889 0.01034 0.01267 0.01471 0.01574 0.01645 0.02060 0.02075 0.02088 0.02156 0.02156 0.02157 0.02164 0.02169 0.02176 0.02182 0.02184 0.02188 0.02196 0.02209 0.02920 0.03038 0.04190 0.04856 0.04955 0.05214 0.05668 0.06040 0.06250 0.06737 0.07021 0.07603 0.07837 0.08067 0.08123 0.10534 0.12257 0.13571 0.15405 0.15861 0.15890 0.15993 0.15999 0.16000 0.16001 0.16003 0.16014 0.16162 0.16544 0.17161 0.19693 0.21476 0.22004 0.22589 0.22597 0.23375 0.23415 0.24341 0.24617 0.24713 0.24977 0.25002 0.27067 0.27812 0.28121 0.29131 0.29573 0.30259 0.31294 0.32624 0.33596 0.33694 0.33892 0.33985 0.34078 0.34138 0.34369 0.34452 0.34667 0.35047 0.35097 0.35125 0.35153 0.35223 0.35282 0.35305 0.37178 0.38042 0.39888 0.41210 0.42361 0.42838 0.43975 0.44065 0.45746 0.45992 0.46336 0.46555 0.46912 0.46985 0.49974 RFO step: Lambda=-3.37874204D-09. 1 2 0.00064573 0.00000015 0.00000061 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.42927 3.42529 2.81793 2.78643 1.94185 2.94023 2.90923 2.89006 2.10095 2.90726 2.08970 2.08962 2.92417 2.88885 2.11654 2.08990 2.09499 2.68849 2.68309 2.68035 2.67996 2.67586 2.66378 2.07226 2.66429 2.07495 2.65788 2.06900 2.66834 2.07121 2.67325 2.07060 2.07021 2.08841 2.11287 2.08653 2.66891 2.66226 2.06730 2.01763 1.93950 1.96424 1.96102 1.92052 1.86965 1.98056 1.85696 1.86818 1.94081 1.90256 1.91290 1.94323 1.88313 1.88004 1.93217 1.89760 1.92236 1.93397 1.89142 1.88586 1.91528 1.92313 1.93255 1.92034 1.90407 1.86792 2.12885 2.08190 2.07074 2.12926 2.06866 2.08510 2.09928 2.11465 2.06822 2.12110 2.07725 2.08482 2.11963 2.07376 2.08970 2.10368 2.09505 2.08441 2.11322 2.08983 2.08013 2.08991 2.09426 2.09900 2.07985 2.10116 2.10214 1.92787 1.98751 1.90918 1.87512 1.87036 1.88977 2.07019 2.11040 2.10259 2.09088 2.11001 2.08229 2.12063 2.07478 2.08777 1.33414 -2.82069 -0.75738 -2.68262 -0.55428 1.50904 -1.19482 0.91685 3.03371 2.83397 -1.33755 0.77931 -0.75545 -2.90434 1.32512 -2.98047 1.15382 -0.89990 1.27774 -0.87116 -2.92487 0.24158 -2.96337 2.43429 -0.77067 -1.79920 1.27903 1.27240 -1.81984 -0.94173 2.24922 -2.98489 0.20606 1.12869 -3.03734 -0.97425 -3.02910 -0.91195 1.15115 -0.96959 1.14756 -3.07253 1.17708 -0.94175 -2.98599 -0.92980 -3.04863 1.19032 -2.99613 1.16822 -0.87602 -1.70239 1.41923 0.42486 -2.73671 2.49456 -0.66701 -0.08207 3.07968 3.12249 0.00106 -3.08788 0.06050 -0.00753 3.14086 -3.11740 0.03836 0.00474 -3.12269 -3.09745 0.05507 -0.00391 -3.13458 3.09386 -0.04828 0.00077 -3.14137 0.00820 -3.13837 -3.14021 -0.00360 -0.00414 -3.13778 3.12317 -0.01048 -3.13776 0.00469 -0.00702 3.13543 0.00163 3.14039 -3.13942 -0.00066 -0.00228 3.13136 -3.13889 -0.00525 0.00310 3.14024 -3.13937 -0.00224 3.13635 -0.00090 -0.00246 -3.13971 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00002 0.00001 0.00002 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00006 0.00006 -0.00001 0.00004 -0.00004 -0.00003 -0.00001 0.00006 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00004 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0.00002 0.00000 -0.00005 -0.00003 -0.00009 0.00000 -0.00007 0.00002 0.00005 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00006 0.00006 -0.00001 0.00000 0.00005 0.00007 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00006 0.00004 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00003 -0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00002 0.00004 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00007 0.00007 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00007 0.00007 0.00007 0.00006 0.00005 0.00007 0.00004 0.00003 0.00005 0.00006 0.00005 0.00007 -0.00001 -0.00009 -0.00001 -0.00010 0.00000 -0.00008 0.00008 0.00017 0.00005 0.00014 0.00004 0.00013 -0.00011 -0.00013 -0.00010 -0.00007 -0.00010 -0.00006 -0.00012 -0.00014 -0.00011 0.00007 0.00005 0.00006 0.00006 0.00004 0.00005 0.00003 0.00001 0.00002 0.00001 0.00004 0.00000 0.00003 0.00003 0.00006 -0.00002 -0.00005 0.00006 0.00003 0.00005 0.00006 -0.00003 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00006 0.00008 -0.00003 -0.00001 -0.00006 -0.00007 0.00003 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00007 0.00007 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00006 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00006 0.00009 -0.00005 0.00002 -0.00002 -0.00004 0.00000 0.00008 0.00000 0.00000 -0.00002 -0.00005 -0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00008 0.00000 -0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00007 0.00007 0.00000 -0.00005 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00024 -0.00026 -0.00019 -0.00031 -0.00028 -0.00030 -0.00008 -0.00005 -0.00007 0.00047 0.00044 0.00046 0.00047 0.00043 0.00046 0.00048 0.00045 0.00047 -0.00029 -0.00046 -0.00030 -0.00047 -0.00033 -0.00050 -0.00026 -0.00019 -0.00032 -0.00026 -0.00026 -0.00020 -0.00024 -0.00026 -0.00024 -0.00019 -0.00021 -0.00019 -0.00026 -0.00028 -0.00026 -0.00027 -0.00025 -0.00024 -0.00025 -0.00022 -0.00021 -0.00034 -0.00031 -0.00030 0.00049 0.00046 0.00045 0.00041 0.00049 0.00045 -0.00018 -0.00015 -0.00001 0.00002 0.00014 0.00015 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00003 -0.00002 -0.00003 -0.00008 -0.00003 -0.00002 0.00003 0.00005 0.00002 0.00003 0.00001 0.00002 0.00001 0.00006 0.00004 0.00009 -0.00002 0.00001 0.00004 0.00006 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00006 -0.00002 -0.00007 0.00000 0.00003 -0.00003 0.00001 0.00003 0.00000 0.00001 -0.00003 3.42928 3.42528 2.81800 2.78650 1.94187 2.94024 2.90922 2.89008 2.10096 2.90727 2.08971 2.08962 2.92419 2.88879 2.11653 2.08991 2.09499 2.68850 2.68310 2.68035 2.67996 2.67584 2.66379 2.07226 2.66429 2.07495 2.65789 2.06900 2.66835 2.07121 2.67325 2.07060 2.07022 2.08840 2.11287 2.08654 2.66891 2.66226 2.06730 2.01755 1.93942 1.96418 1.96111 1.92047 1.86967 1.98054 1.85691 1.86818 1.94088 1.90257 1.91290 1.94321 1.88308 1.88001 1.93214 1.89760 1.92233 1.93396 1.89141 1.88594 1.91528 1.92311 1.93259 1.92034 1.90405 1.86793 2.12889 2.08186 2.07073 2.12918 2.06873 2.08510 2.09924 2.11467 2.06825 2.12110 2.07726 2.08481 2.11963 2.07376 2.08971 2.10366 2.09503 2.08445 2.11321 2.08985 2.08013 2.08991 2.09427 2.09899 2.07986 2.10116 2.10214 1.92786 1.98749 1.90918 1.87516 1.87036 1.88977 2.07019 2.11040 2.10259 2.09088 2.10999 2.08231 2.12064 2.07477 2.08777 1.33413 -2.82073 -0.75734 -2.68286 -0.55454 1.50885 -1.19513 0.91657 3.03341 2.83389 -1.33760 0.77925 -0.75498 -2.90391 1.32559 -2.98001 1.15425 -0.89944 1.27822 -0.87071 -2.92440 0.24130 -2.96383 2.43399 -0.77113 -1.79953 1.27853 1.27214 -1.82003 -0.94205 2.24896 -2.98515 0.20587 1.12845 -3.03760 -0.97449 -3.02930 -0.91216 1.15095 -0.96985 1.14729 -3.07279 1.17681 -0.94200 -2.98623 -0.93005 -3.04885 1.19010 -2.99647 1.16791 -0.87632 -1.70190 1.41968 0.42531 -2.73629 2.49505 -0.66655 -0.08225 3.07953 3.12248 0.00108 -3.08774 0.06066 -0.00755 3.14084 -3.11738 0.03834 0.00473 -3.12274 -3.09741 0.05505 -0.00394 -3.13467 3.09383 -0.04830 0.00080 -3.14132 0.00822 -3.13833 -3.14021 -0.00358 -0.00413 -3.13773 3.12321 -0.01039 -3.13778 0.00470 -0.00699 3.13549 0.00161 3.14040 -3.13945 -0.00066 -0.00230 3.13130 -3.13891 -0.00532 0.00310 3.14027 -3.13940 -0.00223 3.13638 -0.00091 -0.00245 -3.13974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003317 0.000646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.549210e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 18 20 6 17 27 5 8 10 21 7 22 23 7 9 24 25 26 9 11 12 13 14 15 28 16 29 18 30 19 31 16 32 33 34 35 36 20 20 37 1.8147 1.8126 1.4912 1.4745 1.0276 1.5559 1.5395 1.5294 1.1118 1.5385 1.1058 1.1058 1.5474 1.5287 1.12 1.1059 1.1086 1.4227 1.4198 1.4184 1.4182 1.416 1.4096 1.0966 1.4099 1.098 1.4065 1.0949 1.412 1.096 1.4146 1.0957 1.0955 1.1051 1.1181 1.1041 1.4123 1.4088 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 6 17 5 5 5 8 8 10 4 4 4 7 7 22 3 3 3 7 7 9 5 5 5 6 6 25 4 4 9 6 6 8 4 4 13 8 8 15 9 9 16 10 10 18 10 10 19 11 11 16 12 12 15 3 3 3 34 34 35 1 1 13 14 14 20 2 2 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 17 27 27 8 10 21 10 21 21 7 22 23 22 23 23 7 9 24 9 24 24 6 25 26 25 26 26 9 11 11 8 12 12 13 14 14 15 28 28 16 29 29 18 30 30 19 31 31 16 32 32 15 33 33 34 35 36 35 36 36 13 20 20 20 37 37 18 19 19 115.6014 111.1251 112.5425 112.3581 110.0378 107.123 113.4776 106.3957 107.0388 111.2 109.0089 109.6011 111.3389 107.8954 107.7181 110.7051 108.7246 110.1432 110.8083 108.3703 108.0521 109.7376 110.1871 110.7269 110.0276 109.0952 107.0241 121.9742 119.2843 118.6445 121.9973 118.5257 119.4672 120.2801 121.1607 118.5005 121.53 119.0174 119.4514 121.4461 118.8177 119.7312 120.5317 120.0377 119.4277 121.0789 119.7386 119.1825 119.7432 119.9923 120.2638 119.1669 120.3875 120.444 110.4586 113.8761 109.3881 107.4365 107.1639 108.2757 118.6134 120.9171 120.4696 119.7986 120.8947 119.3066 121.5033 118.876 119.6203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 17 17 17 27 27 27 6 6 6 27 27 27 8 8 8 10 10 10 21 21 21 5 5 10 10 21 21 5 5 8 8 21 21 4 4 4 22 22 22 23 23 23 3 3 3 9 9 9 24 24 24 3 3 7 7 24 24 4 4 11 11 4 4 9 9 6 6 8 8 4 4 14 14 4 4 13 13 8 8 28 28 9 9 29 29 10 10 30 30 10 10 31 31 11 11 32 32 1 1 13 13 14 14 37 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 6 6 6 6 6 6 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 7 9 24 7 9 24 34 35 36 34 35 36 7 22 23 7 22 23 7 22 23 9 11 9 11 9 11 13 14 13 14 13 14 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 8 12 8 12 8 12 6 12 6 12 15 28 15 28 16 29 16 29 18 30 18 30 19 31 19 31 16 32 16 32 15 33 15 33 1 20 1 20 20 37 20 37 12 33 12 33 2 19 2 19 2 18 2 76.4408 -161.6138 -43.3945 -153.703 -31.7577 86.4616 -68.4581 52.5317 173.819 162.3744 -76.6359 44.6514 -43.2841 -166.4067 75.924 -170.7684 66.109 -51.5603 73.2089 -49.9137 -167.583 13.8418 -169.7885 139.4743 -44.156 -103.0865 73.2832 72.9029 -104.269 -53.9572 128.8708 -171.0214 11.8066 64.669 -174.0268 -55.8203 -173.5549 -52.2508 65.9558 -55.5536 65.7506 -176.0429 67.4417 -53.9583 -171.0846 -53.2735 -174.6734 68.2002 -171.6657 66.9343 -50.192 -97.5399 81.3156 24.3426 -156.8018 142.9278 -38.2167 -4.7022 176.4527 178.9057 0.0607 -176.9224 3.4667 -0.4313 179.9578 -178.6136 2.1977 0.2716 -178.9171 -177.4705 3.1553 -0.2242 -179.5984 177.265 -2.7664 0.044 -179.9874 0.4697 -179.8152 -179.921 -0.206 -0.2371 -179.7818 178.9442 -0.6004 -179.7804 0.2689 -0.4024 179.6469 0.0932 179.931 -179.8756 -0.0378 -0.1309 179.4135 -179.8451 -0.3007 0.1777 179.9223 -179.8728 -0.1281 179.6997 -0.0517 -0.1407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S 0.74382 1.22404 0.97454 1.00957 1.09068 0.91811 1.80319 1.80059 1.78492 0.22680 0.22760 0.22833 0.93471 0.89499 0.70155 0.92411 0.91995 0.57331 0.74382 1.22404 0.97445 1.00979 1.08949 0.91838 1.78363 1.80249 1.80263 0.22840 0.22748 0.22691 0.68576 0.91879 0.92687 0.53998 0.95747 0.91656 1.15940 0.83087 0.84038 0.77385 1.19486 0.90682 0.94040 0.42635 0.05451 0.15428 1.17423 0.81391 0.71792 0.67050 0.86666 0.88154 0.91345 0.05165 0.09967 0.18226 1.17423 0.81416 0.72074 0.63910 0.87654 0.86576 0.94011 0.07985 0.12961 0.22841 1.17430 0.81397 0.72587 0.66752 0.92754 0.86679 0.82635 0.23360 0.01980 0.03877 1.17422 0.81414 0.72089 0.65227 0.87241 0.92487 0.89068 0.07369 0.22082 0.16240 1.17436 0.81373 0.75118 0.45171 0.88857 0.90964 0.79737 -0.04912 -0.05900 0.10939 1.17434 0.81373 0.75269 0.42449 0.89465 0.90366 0.80748 -0.13739 -0.11797 0.12127 1.17436 0.81384 0.75736 0.37169 0.91439 0.78393 0.90734 -0.16736 0.14285 -0.33241 1.17433 0.81396 0.75186 0.54301 0.91527 0.91591 0.80605 0.19845 0.05538 0.21753 1.17434 0.81397 0.75207 0.53801 0.91138 0.91871 0.80724 0.21410 0.05801 0.22759 1.17430 0.81391 0.74852 0.53617 0.91855 0.80134 0.93006 0.07152 0.21990 0.15445 1.17433 0.81400 0.75073 0.55097 0.92193 0.79361 0.92827 0.10554 0.24494 0.23040 1.17437 0.81409 0.75474 0.51705 0.89679 0.93309 0.80096 0.02245 0.15525 0.17824 1.17436 0.81410 0.75376 0.51982 0.90409 0.92193 0.80671 0.07819 0.07391 0.21441 1.17422 0.81436 0.73483 0.68171 0.92741 0.83124 0.95001 0.21875 0.10775 0.24548 1.17433 0.81386 0.74138 0.66603 0.95442 0.84948 0.80459 -0.02232 0.20617 -0.04988 1.17434 0.81402 0.75220 0.50645 0.94429 0.79151 0.89801 0.09599 0.20978 0.00679 1.17432 0.81391 0.74247 0.65341 0.80208 0.87223 0.93736 -0.08040 0.21640 0.03962 0.51878 0.24695 0.51909 0.25942 0.51717 0.23017 0.52413 0.25683 0.52046 0.24238 0.51720 0.26926 0.51281 0.22554 0.52056 0.23062 0.52200 0.23692 0.51238 0.19651 0.51963 0.22842 0.52080 0.24584 0.52107 0.24680 0.51876 0.24614 0.51945 0.28079 0.51761 0.25367 0.51551 0.22735 3.7295 0.0991 2.1080 4.2852 -131.9597 -126.2180 -128.7041 6.4434 -11.0988 0.7741 -2.9991 2.7426 0.2565 6.4434 -11.0988 0.7741 243.3093 -47.2274 69.4882 67.5158 -10.2202 20.6356 52.8800 -12.2595 10.2927 8.4489 -7207.1370 -1831.4250 -1203.6158 54.5804 -392.2218 -11.1596 78.4894 -232.4435 20.3903 -1493.8023 -1357.4555 -530.7560 12.5080 -105.1348 20.1379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.09459999999984 AuxInfo=1/0/N:17,15,16,11,12,14,5,19,7,13,10,4,8,9,20,18,6,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:37ClClNCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5s6;s4;s6s8;s4;s8;s9;s10;s10;s11;s12s15;s3;s1s13;s14;s2s18s19;s4;s5;s5;s6;s7;s7;s3;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.291893 0.000000 6.463575 8.681414 0.000000 5.325467 6.183968 3.784967 0.000000 5.747775 6.837768 3.036875 1.555900 0.000000 6.973543 8.766622 1.491185 3.049826 2.523734 0.000000 7.039507 8.346681 2.499948 2.553213 1.538455 1.547405 0.000000 5.627441 6.972434 3.394406 1.539496 2.571612 2.581832 2.896486 0.000000 6.451801 8.185928 2.454422 2.591079 2.911411 1.528713 2.532213 1.422687 0.000000 4.110713 4.655478 4.731503 1.529353 2.527921 4.350365 3.890987 2.566112 3.797393 0.000000 5.632895 6.825320 4.589885 2.554278 3.885488 3.866710 4.298864 1.419832 2.444711 3.015445 0.000000 7.164195 9.098236 3.197494 3.881706 4.327552 2.533717 3.814870 2.453807 1.418381 4.950563 2.801077 0.000000 2.777760 4.128705 4.647149 2.556825 3.209155 4.689252 4.545013 3.102495 4.131712 1.418172 3.412339 5.127807 0.000000 4.622988 4.101898 6.068589 2.566141 3.505833 5.576533 4.881755 3.725232 5.035882 1.416002 3.933961 6.169795 2.435714 0.000000 6.437281 7.898232 5.027168 3.864816 5.036541 4.367037 5.161812 2.469047 2.839387 4.385555 1.409613 2.435764 4.572077 5.314395 0.000000 7.168016 8.983774 4.454002 4.391704 5.219762 3.846828 4.970300 2.853998 2.467002 5.201584 2.442692 1.409882 5.323804 6.300073 1.414625 0.000000 7.522335 9.782369 1.474514 5.022555 3.961747 2.509590 3.181005 4.801251 3.791810 5.976364 6.040212 4.400641 5.890047 7.248589 6.437769 5.731375 0.000000 1.814694 2.820553 5.916697 3.852411 4.466062 6.075865 5.880388 4.445674 5.512347 2.452763 4.517872 6.427423 1.406491 2.808556 5.600555 6.478009 7.085948 0.000000 4.121258 2.781459 7.094859 3.867625 4.690858 6.791633 6.151216 4.909782 6.227366 2.462346 4.933311 7.294352 2.821859 1.412023 6.230424 7.310308 8.255930 2.438484 0.000000 2.814504 1.812583 7.031665 4.371652 5.085126 7.004590 6.576217 5.203030 6.427874 2.843115 5.179113 7.406275 2.446922 2.440427 6.355790 7.388905 8.186263 1.412325 1.408806 0.000000 6.204048 6.599402 4.609962 1.111775 2.162282 3.608867 2.873543 2.138304 3.157804 2.138083 2.898739 4.361845 3.436200 2.602581 4.187131 4.788555 5.759879 4.588993 4.011721 4.823941 0.000000 6.099355 6.740160 3.988909 2.182771 1.105823 3.497458 2.197228 3.503207 3.967557 2.809764 4.714829 5.385429 3.646983 3.381833 5.957869 6.242448 4.694034 4.701832 4.505184 5.065854 2.413352 0.000000 5.067887 6.563784 2.617129 2.190414 1.105780 2.694209 2.152923 2.950141 3.159057 2.700979 4.205379 4.489516 2.862568 3.840244 5.278205 5.399663 3.514266 4.054988 4.802046 4.891331 3.075261 1.786021 0.000000 8.062673 9.862705 2.151369 3.991690 3.482646 1.120023 2.177460 3.399269 2.156982 5.381208 4.551265 2.668376 5.786329 6.549862 4.819327 4.048905 2.676237 7.179540 7.815350 8.089372 4.358880 4.344318 3.750572 0.000000 7.586897 8.932309 2.709028 3.512947 2.182705 2.188539 1.105930 3.968332 3.489342 4.702677 5.381529 4.676843 5.261517 5.632059 6.217151 5.926496 2.849910 6.523314 6.831616 7.219794 3.819767 2.494640 2.528751 2.557057 0.000000 7.786684 8.802530 3.445417 2.776102 2.191606 2.178511 1.108623 3.096340 2.836468 4.235280 4.366858 4.000853 5.139957 5.025892 5.203397 5.056408 4.090710 6.470882 6.387551 7.010831 2.661487 2.590285 3.084633 2.433715 1.780462 0.000000 6.276489 8.744590 1.027582 4.183628 3.750227 2.093817 3.362007 3.478823 2.487600 4.998267 4.435585 2.833705 4.714456 6.395824 4.640428 3.961015 2.095678 5.930650 7.345655 7.148608 5.075449 4.775942 3.262977 2.636305 3.709680 4.222364 0.000000 5.323993 6.058620 5.440793 2.732755 4.239213 4.751805 4.930725 2.174612 3.436535 2.710482 1.096591 3.897666 3.193166 3.304928 2.170157 3.433920 6.890674 4.064138 4.162495 4.487761 2.920982 4.886525 4.584124 5.506623 6.002953 4.955963 5.340292 0.000000 7.964663 10.066552 3.203696 4.759526 4.937370 2.705030 4.149119 3.442656 2.172296 5.900912 3.898961 1.098019 6.030214 7.153121 3.432213 2.174602 4.115421 7.339036 8.294605 8.376888 5.233158 5.988198 5.038860 2.451920 4.825456 4.355395 2.790874 4.995541 0.000000 2.885245 4.986213 3.850704 2.763337 3.185825 4.126978 4.291898 2.891733 3.608865 2.182756 3.323254 4.496493 1.094868 3.432989 4.274179 4.789706 5.110606 2.165676 3.916637 3.433865 3.812128 3.871999 2.606987 5.216201 4.976577 5.028982 3.777874 3.426176 5.306700 0.000000 5.719021 4.950286 6.476480 2.774624 3.695505 5.764415 4.901208 3.991668 5.270962 2.178546 4.229546 6.418702 3.432450 1.096036 5.601649 6.571833 7.608022 3.904553 2.168947 3.428444 2.351277 3.407942 4.294261 6.629459 5.646979 4.812536 6.895864 3.613077 7.385086 4.345161 0.000000 6.752304 8.047078 6.084379 4.728964 6.011735 5.462724 6.223706 3.457061 3.935058 5.031952 2.175262 3.432925 5.159520 5.792750 1.095712 2.182685 7.498048 5.996734 6.558363 6.650376 4.969224 6.881440 6.246592 5.892746 7.290656 6.220847 5.638090 2.496529 4.343400 4.955081 6.079505 0.000000 7.959695 9.871716 5.228185 5.486969 6.283084 4.713080 5.937541 3.949483 3.457744 6.266180 3.438825 2.179566 6.316221 7.345489 2.184444 1.095510 6.394996 7.407798 8.311415 8.340045 5.856147 7.315972 6.428723 4.746333 6.843821 5.998284 4.623908 4.342511 2.508618 5.735875 7.615463 2.521940 0.000000 7.699835 9.707724 2.129475 5.007797 3.699408 2.851976 2.950196 5.110178 4.281251 5.943667 6.454090 5.125024 5.980591 7.097223 7.038976 6.467676 1.105137 7.139776 8.103595 8.123794 5.658974 4.202060 3.307342 3.077396 2.279849 3.860157 2.988279 7.209791 4.948456 5.347552 7.386332 8.118314 7.221079 0.000000 8.524103 10.775666 2.181492 5.667591 4.689279 2.791630 3.610882 5.280745 4.078379 6.777713 6.473023 4.439756 6.795997 8.041293 6.705276 5.813811 1.118085 8.048772 9.130942 9.135683 6.287087 5.426908 4.428937 2.483703 3.264236 4.306212 2.623849 7.408132 3.908596 6.015953 8.310651 7.761627 6.351531 1.792193 0.000000 7.408819 9.909662 2.115244 5.725847 4.696980 3.443174 4.155262 5.485099 4.536917 6.484422 6.635812 5.027963 6.166187 7.787802 6.977403 6.266219 1.104145 7.236576 8.665736 8.424091 6.570344 5.412899 4.035279 3.684937 3.822972 5.128085 2.360998 7.461368 4.716958 5.294054 8.265322 7.991581 6.861834 1.777824 1.800978 0.000000 4.980124 2.889848 8.112920 4.749952 5.557658 7.736080 6.990643 5.836062 7.179727 3.456054 5.795545 8.245929 3.915788 2.185605 7.077764 8.216710 9.245813 3.426626 1.093968 2.165703 4.702337 5.230543 5.757513 8.727088 7.642583 7.125087 8.401721 4.940726 9.259571 5.010521 2.508219 7.327365 9.205410 9.034194 10.107423 9.685001 0.000000 0.4654936 0.1489355 0.1427848 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= 244 244 244 244 244 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 65449 LenC2= 11496 LenP2D= 36502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.97D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 245 245 245 245 245 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1631.33652140793 -1631.40533934977 -0.068817941835 -1631.64188979135 -0.236550441583 -1631.64821533006 -0.006325538714 -1631.70763213837 -0.059416808304 -1631.70907486154 -0.001442723176 -1631.70918669381 -0.000111832262 -1631.70925330206 -0.000066608256 -1631.70925492038 -0.000001618315 -1631.70949341988 -0.000238499500 -1631.70949388938 -0.000000469505 -1631.70949364424 0.000000245137 -1631.70949405860 -0.000000414351 -1631.70949406373 -0.000000005139 -1631.70949406424 -0.000000000503 -1631.70949406438 -0.000000000143 -1631.70949406437 0.000000000015 -1631.70949406 17 1.626638010682e+03 -7.326111103986e+03 2.324593967138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 2818572288 MDV= 2326151665 LenX= 2326151665 LenY= 2326088724 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46730475e+00 3.89852448e-02 8.29347563e-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 36 37 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011578318 0.011009867 -0.036887908 -0.039043663 -0.000778869 -0.012840280 -0.007125905 0.000456107 -0.003855017 -0.001763182 0.005011781 -0.000473183 0.002741870 0.005288652 0.000632159 -0.005631802 -0.002222771 0.010449030 -0.001456529 -0.008272240 0.009936238 -0.002710683 0.003160611 0.000190337 0.001758705 0.004109474 -0.001723391 0.027484500 -0.006004152 0.010271488 -0.005703102 0.000437536 0.002081852 0.002734032 0.004488188 0.000653329 0.000422446 0.002016493 -0.006345649 -0.007549647 -0.003004013 0.006501563 -0.008633248 -0.009668598 0.001850515 0.012148287 -0.005203784 -0.008528067 -0.000218135 0.015232273 -0.017285209 0.011565576 -0.003892774 0.016349574 -0.001409185 -0.003120710 0.010060171 0.013758255 -0.001687518 0.010521539 -0.003314959 -0.001594042 0.006901849 -0.004151640 0.001218949 0.004697814 -0.001548845 -0.001099155 -0.007050083 0.013659424 -0.001462905 0.004703779 0.003420404 0.005424683 -0.003669786 0.003121943 -0.005044669 0.004266789 -0.001435615 -0.006644036 -0.009502187 -0.006787623 0.001119068 0.002031763 0.006530964 0.003425807 -0.000562923 0.003253555 0.001119365 -0.003576757 0.002876721 -0.001427152 0.005093473 -0.002247621 -0.006320778 -0.000646642 0.004114128 -0.004303463 -0.003438488 -0.002610933 0.001896396 0.005211935 0.010817088 0.003577597 0.009819434 0.000798872 0.003677931 -0.006193589 -0.006286136 -0.000919150 0.000354526 0.039043663 0.008444409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1631.72992068883 -1631.72993332874 -0.000012639907 -1631.72993330236 0.000000026380 -1631.72993340222 -0.000000099863 -1631.72993340715 -0.000000004923 -1631.72993340900 -0.000000001858 -1631.72993340915 -0.000000000148 -1631.72993340908 0.000000000075 -1631.72993341 8 1.625398151043e+03 -7.270926499902e+03 2.297734156807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 2818572288 MDV= 2326151665 LenX= 2326151665 LenY= 2326088724 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708336 -100.707008 -13.983339 -9.977763 -9.977154 -9.933925 -9.930389 -9.928921 -9.923144 -9.921566 -9.920199 -9.917993 -9.914596 -9.914094 -9.908294 -9.907873 -9.907687 -9.904229 -9.894019 -9.892177 -9.187265 -9.185952 -7.013340 -7.012020 -6.999236 -6.998668 -6.997957 -6.997327 -0.831889 -0.827695 -0.787400 -0.777301 -0.769169 -0.735446 -0.703740 -0.682664 -0.672560 -0.672181 -0.641510 -0.604881 -0.573239 -0.563536 -0.550070 -0.548910 -0.526968 -0.491513 -0.470273 -0.459216 -0.444539 -0.434859 -0.425126 -0.418251 -0.407422 -0.399005 -0.395012 -0.391679 -0.387358 -0.375024 -0.368250 -0.361735 -0.354821 -0.348183 -0.343242 -0.334184 -0.331641 -0.323436 -0.314097 -0.310958 -0.298254 -0.293973 -0.293367 -0.280757 -0.276740 -0.272226 -0.261429 -0.234905 -0.226376 -0.223752 -0.214611 -0.170939 -0.057725 -0.052102 -0.045396 -0.040732 -0.037550 0.015941 0.068773 0.076008 0.078002 0.087090 0.099499 0.104225 0.105577 0.109731 0.118201 0.123919 0.130028 0.133437 0.138948 0.147287 0.150130 0.152817 0.162339 0.163629 0.168514 0.173184 0.179017 0.189790 0.195582 0.206489 0.208717 0.209437 0.223564 0.228013 0.236971 0.238506 0.242632 0.258379 0.265667 0.266956 0.278753 0.281517 0.288794 0.296661 0.302218 0.307478 0.316736 0.318485 0.326367 0.337170 0.340094 0.341817 0.354049 0.354972 0.358957 0.364580 0.370172 0.372814 0.378466 0.389121 0.391606 0.396639 0.403901 0.409625 0.410918 0.419142 0.426969 0.429190 0.448712 0.456919 0.458388 0.463035 0.468641 0.473680 0.493610 0.505339 0.512782 0.519753 0.525814 0.540203 0.556016 0.560776 0.568019 0.584081 0.595577 0.601397 0.612820 0.620669 0.624502 0.634841 0.650773 0.654499 0.677666 0.691773 0.706708 0.715581 0.720279 0.743506 0.744677 0.771333 0.783866 0.797745 0.812897 0.839351 0.853040 0.868863 0.883905 0.897496 0.916431 0.927686 0.942703 0.958341 0.961610 0.969958 0.981859 0.997175 1.017086 1.030351 1.036934 1.047063 1.060003 1.073958 1.089874 1.104563 1.114089 1.135384 1.159508 1.170260 1.182210 1.207552 1.212101 1.217099 1.230590 1.277250 1.313144 1.325996 1.380259 1.412680 1.433205 1.473668 1.522384 1.549053 5.854553 5.857480 5.890946 5.898170 5.919884 5.955172 8.750415 8.906814 22.279535 22.374227 22.517501 22.540384 22.555467 22.572854 22.584714 22.592509 22.635936 22.662753 22.682589 22.689814 22.699009 22.719936 22.735451 22.773807 22.798868 31.512503 217.646328 217.819784 137.016879 137.016860 22.049405 15.955651 15.955779 15.958744 15.954703 15.954638 15.953182 15.954483 15.956417 15.954012 15.953346 15.958509 15.955265 15.955327 15.954890 15.953954 15.956829 15.956912 21.398230 21.398225 20.478797 20.478789 20.497744 20.498050 20.497686 20.498068 1.891465 1.699195 1.632656 2.742651 1.891324 1.602355 1.648381 1.896411 1.582183 1.885668 1.703608 1.529640 1.498527 1.516930 1.464396 1.555899 1.537217 1.367348 1.214038 1.253308 1.398640 1.231012 1.215657 1.598718 1.301664 1.347413 1.445285 1.499840 1.297327 1.127686 1.237154 1.288710 1.324531 1.366224 1.321317 1.210817 1.504970 1.309103 1.353789 1.220051 1.918891 1.373957 1.475224 2.250135 1.434649 1.593610 2.512563 1.440860 1.246689 1.539737 1.490670 1.637613 1.432145 1.632087 2.034174 1.725710 1.782620 2.933103 1.137557 1.704818 1.558414 1.166776 1.255989 1.200624 1.142828 1.164666 1.245991 1.219499 1.166150 1.291002 1.127851 1.229988 1.320288 1.328403 1.286424 1.119719 1.339612 1.292386 1.263938 1.397851 1.383884 1.490054 1.300818 1.467789 1.192212 1.364709 1.190994 1.401049 1.197353 1.372792 1.421913 1.419822 1.579246 1.485008 1.332742 1.525131 1.602222 1.568278 1.381958 1.760580 1.648036 1.438579 1.757375 1.912529 1.715867 1.943980 1.847291 1.884049 1.792686 1.758665 2.201063 1.829858 2.065493 2.042036 1.892937 2.136913 2.070974 2.262269 1.829415 2.131776 1.984440 1.979689 1.887065 1.968429 2.045706 2.140087 2.257291 1.945476 1.817922 2.518330 2.119518 2.293098 2.336846 2.135940 2.065409 1.909360 2.589715 2.377447 2.273221 3.010821 2.658050 3.023340 2.954324 2.506879 2.874137 2.267578 2.512073 2.687944 2.967011 2.487786 2.598371 2.384660 2.447989 2.201883 2.422990 2.796592 2.527561 2.622404 3.018699 2.811598 2.946981 2.844201 2.839771 2.910217 2.911204 2.917301 3.044836 2.890759 3.028874 2.686852 3.062649 2.909659 2.957884 2.978916 2.908879 2.733146 2.834986 3.068331 2.640963 3.041378 3.013534 2.766789 2.641965 3.143405 2.750270 3.208073 2.991210 2.844373 2.821573 3.140056 3.077900 3.071056 3.104801 3.384678 16.525496 16.519751 16.515706 16.577017 16.579326 16.513309 34.834030 34.909404 57.407848 57.406466 57.412292 57.403857 57.403653 57.406603 57.403349 57.409975 57.401679 57.404620 57.400228 57.375740 57.402356 57.400048 57.390794 57.384830 57.387681 80.072631 561.856704 562.045940 1.625398151043D+03 PT4039.400S 2017-04-14T06:14:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.019186 0.023072 -0.281718 -0.371792 -0.468507 -0.294508 -0.506393 0.212158 0.363040 0.634004 -0.391742 -0.415438 -0.368727 -0.514729 -0.247023 -0.261276 -0.685768 -0.138050 -0.193377 -0.171402 0.234262 0.221492 0.252658 0.219040 0.237165 0.213537 0.261645 0.248811 0.241086 0.291113 0.251951 0.233362 0.232127 0.235102 0.199767 0.228726 0.257144 0.00000 -9.93392 -9.93039 -9.92892 -9.92314 -9.92157 -9.92020 -9.91799 -9.91460 -9.91409 -9.90829 -9.90787 -9.90769 -9.90423 -9.89402 -9.89218 -9.18727 -9.18595 -7.01334 -7.01202 -6.99924 -6.99867 -6.99796 -6.99733 -0.83189 -0.82769 -0.78740 -0.77730 -0.76917 -0.73545 -0.70374 -0.68266 -0.67256 -0.67218 -0.64151 -0.60488 -0.57324 -0.56354 -0.55007 -0.54891 -0.52697 -0.49151 -0.47027 -0.45922 -0.44454 -0.43486 -0.42513 -0.41825 -0.40742 -0.39901 -0.39501 -0.39168 -0.38736 -0.37502 -0.36825 -0.36173 -0.35482 -0.34818 -0.34324 -0.33418 -0.33164 -0.32344 -0.31410 -0.31096 -0.29825 -0.29397 -0.29337 -0.28076 -0.27674 -0.27223 -0.26143 -0.23490 -0.22638 -0.22375 -0.21461 -0.17094 -0.05772 -0.05210 -0.04540 -0.04073 -0.03755 0.01594 0.06877 0.07601 0.07800 0.08709 0.09950 0.10423 0.10558 0.10973 0.11820 0.12392 0.13003 0.13344 0.13895 0.14729 0.15013 0.15282 0.16234 0.16363 0.16851 0.17318 0.17902 0.18979 0.19558 0.20649 0.20872 0.20944 0.22356 0.22801 0.23697 0.23851 0.24263 0.25838 0.26567 0.26696 0.27875 0.28152 0.28879 0.29666 0.30222 0.30748 0.31674 0.31848 0.32637 0.33717 0.34009 0.34182 0.35405 0.35497 0.35896 0.36458 0.37017 0.37281 0.37847 0.38912 0.39161 0.39664 0.40390 0.40963 0.41092 0.41914 0.42697 0.42919 0.44871 0.45692 0.45839 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-0.64723 0.37039 -0.16076 0.85797 1.79002 -1.42006 0.46498 -0.50746 0.73424 0.19669 0.17885 -0.08740 0.46805 0.53312 -0.97649 0.54880 0.38308 0.23942 -0.21296 -1.08268 -0.19993 0.66533 -0.16636 -0.76097 -0.40036 -0.06370 0.03268 -0.10426 -0.11454 0.63739 0.28205 -0.40723 -1.86762 0.48163 0.83882 -0.15341 -0.64412 -0.20662 0.75626 0.91466 -0.86037 0.66302 0.23809 -0.67746 0.26128 0.12896 -0.35193 2.00630 -0.29604 1.22516 -0.28575 -1.75322 0.22851 -0.78514 0.23503 -1.09724 1.68942 -0.71332 2.40174 -0.29328 0.40127 0.27227 0.03585 -0.00131 -0.00086 0.04286 0.06995 -0.07453 -0.23094 0.14133 -0.04083 0.03189 0.00993 0.02905 -0.10679 0.11520 0.01161 -0.05957 -0.03614 -0.00701 0.00702 0.01413 0.04012 -0.01394 -0.04084 0.08769 0.00761 -0.01111 -0.04901 0.02714 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S 0.74384 1.22401 0.97480 1.00991 1.09184 0.92257 1.80292 1.80177 1.78268 0.22710 0.22781 0.22892 0.92785 0.90631 0.66748 0.94066 0.95933 0.58228 0.74384 1.22401 0.97474 1.01005 1.09156 0.92071 1.78260 1.80256 1.80223 0.22890 0.22775 0.22717 0.66692 0.91635 0.91892 0.57418 0.97296 0.92768 1.15937 0.83102 0.83077 0.77023 1.19318 0.93113 0.91416 0.46455 0.10924 0.15527 1.17427 0.81392 0.71702 0.68082 0.85532 0.88201 0.90580 0.04184 0.09963 0.18087 1.17428 0.81417 0.72153 0.65030 0.86950 0.85286 0.94047 0.08724 0.11364 0.22346 1.17437 0.81400 0.72580 0.66449 0.91914 0.84797 0.82132 0.19326 0.01412 0.03850 1.17428 0.81416 0.72268 0.64280 0.86364 0.91710 0.88278 0.06886 0.22833 0.15007 1.17439 0.81375 0.74968 0.47450 0.88610 0.89813 0.79521 -0.05466 -0.04879 0.11324 1.17437 0.81376 0.74953 0.46228 0.89189 0.89438 0.80394 -0.13917 -0.08244 0.14631 1.17442 0.81388 0.75676 0.40182 0.91034 0.76360 0.90193 -0.16454 0.19295 -0.32560 1.17437 0.81398 0.75132 0.55591 0.91766 0.90101 0.80132 0.18385 0.05985 0.20868 1.17438 0.81399 0.75132 0.55456 0.91093 0.90560 0.80021 0.20963 0.05845 0.22652 1.17434 0.81394 0.74992 0.54223 0.91377 0.78116 0.93157 0.06408 0.22183 0.14941 1.17438 0.81403 0.75040 0.56772 0.90979 0.77710 0.93127 0.09702 0.25008 0.21992 1.17441 0.81413 0.75421 0.53810 0.89188 0.91929 0.79518 0.01324 0.15695 0.19222 1.17440 0.81414 0.75314 0.53904 0.89979 0.90649 0.80134 0.07416 0.07756 0.21894 1.17428 0.81442 0.73353 0.68627 0.89270 0.83730 0.94712 0.18998 0.12581 0.23999 1.17445 0.81389 0.73934 0.70119 0.94042 0.83887 0.76679 -0.06199 0.23378 -0.05913 1.17438 0.81407 0.75302 0.52153 0.93905 0.77705 0.89957 0.09252 0.22433 0.00069 1.17445 0.81394 0.73984 0.69315 0.76897 0.85189 0.92685 -0.07033 0.23440 -0.00243 0.51324 0.25531 0.51539 0.26722 0.50969 0.24051 0.51459 0.27576 0.51496 0.27232 0.51286 0.28266 0.50364 0.21361 0.51586 0.23689 0.51651 0.24043 0.50897 0.20882 0.51495 0.24088 0.51605 0.25418 0.51612 0.25484 0.51445 0.25920 0.51029 0.29631 0.51253 0.26227 0.51115 0.23281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.022080 -0.013115 -0.358903 -0.351494 -0.447462 -0.212963 -0.464715 0.198453 0.285156 0.574438 -0.367945 -0.405601 -0.342234 -0.491702 -0.249611 -0.258994 -0.641426 -0.087604 -0.196192 -0.130709 0.231452 0.217389 0.249798 0.209656 0.212721 0.204473 0.282749 0.247245 0.243056 0.282212 0.244174 0.229763 0.229039 0.226349 0.193396 0.225194 0.256039 0.00000 1.52649821e+00 -3.83877549e-02 7.98451899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8800 -0.0976 2.0295 4.3798 -135.4489 -128.2243 -127.7912 5.2571 -12.5099 1.0966 -4.9607 2.2638 2.6969 5.2571 -12.5099 1.0966 253.6388 -36.6848 72.4608 71.9290 -5.8486 32.5037 55.9143 -6.0548 7.6079 7.7930 -7629.7148 -1745.5096 -1329.7097 -48.7659 -406.4204 -84.7075 27.8409 -256.9463 -42.1951 -1542.0645 -1443.1658 -534.0837 2.3585 -108.3975 -10.9268 0 -1631.7299334 8.319E-9 5.979E-6 -3.688187,1.683082,2.005105,3.9085394,-9.3008003,0.8153123 C01 [X(C17H17Cl2N1)] 1.5264982 -0.0383878 0.7984519 @ 0.000001580 0.000001141 0.000001669 0.000006734 -0.000001919 -0.000000553 -0.000017942 0.000008171 -0.000005215 0.000007268 -0.000005258 -0.000005666 -0.000006190 -0.000007623 0.000003192 -0.000000458 -0.000031713 0.000012231 -0.000005152 0.000005423 0.000006621 -0.000009187 0.000010062 -0.000003384 0.000017769 0.000011659 -0.000002263 -0.000007527 -0.000003913 -0.000002133 0.000000436 -0.000003482 0.000002405 -0.000000554 -0.000002076 0.000002460 0.000006036 0.000001730 -0.000004639 0.000007927 -0.000001408 0.000004521 0.000001073 -0.000001028 -0.000001710 0.000000925 0.000004328 -0.000005565 0.000013109 0.000012702 0.000009345 -0.000003986 0.000000110 -0.000004772 -0.000003610 -0.000003391 -0.000005852 -0.000008731 -0.000002387 -0.000005699 -0.000000380 -0.000005451 0.000001761 -0.000000767 -0.000000936 0.000002264 -0.000001468 0.000004419 0.000002809 0.000000129 0.000007415 0.000001319 -0.000000721 -0.000000545 0.000000686 -0.000000480 -0.000002386 0.000002451 0.000001619 -0.000000992 -0.000001588 0.000001955 -0.000001685 -0.000004768 0.000000268 0.000004256 -0.000001470 0.000001602 0.000001770 0.000001590 -0.000001775 -0.000004610 -0.000002047 0.000002731 0.000001358 -0.000006911 0.000004159 0.000001906 -0.000001257 -0.000003375 0.000001750 0.000004079 -0.000002064 0.000002190 0.000003663 -0.000001279 0.000005125 0.000003497 0.000000326 -0.000004713 -0.000001073 289.09459999999984 AuxInfo=1/0/N:17,15,16,11,12,14,5,19,7,13,10,4,8,9,20,18,6,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:37ClClNCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5s6;s4;s6s8;s4;s8;s9;s10;s10;s11;s12s15;s3;s1s13;s14;s2s18s19;s4;s5;s5;s6;s7;s7;s3;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000005203 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H17Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.09459999999984 0 1 AuxInfo=1/0/N:17,15,16,11,12,14,5,19,7,13,10,4,8,9,20,18,6,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:37ClClNCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5s6;s4;s6s8;s4;s8;s9;s10;s10;s11;s12s15;s3;s1s13;s14;s2s18s19;s4;s5;s5;s6;s7;s7;s3;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20618.inp" -scrdir="/scratch/" chk=000005203-Freq.chk nprocshared=12 mem=21GB #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 000005203 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000249 0.000057 0.109653 0.024003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.713620e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1716.0642255675 250 572 250 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.09459999999984 AuxInfo=1/0/N:17,15,16,11,12,14,5,19,7,13,10,4,8,9,20,18,6,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:37ClClNCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5s6;s4;s6s8;s4;s8;s9;s10;s10;s11;s12s15;s3;s1s13;s14;s2s18s19;s4;s5;s5;s6;s7;s7;s3;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.291894 0.000000 6.463575 8.681415 0.000000 5.325467 6.183969 3.784966 0.000000 5.747775 6.837768 3.036875 1.555901 0.000000 6.973543 8.766623 1.491186 3.049826 2.523735 0.000000 7.039507 8.346681 2.499948 2.553212 1.538455 1.547405 0.000000 5.627441 6.972434 3.394406 1.539495 2.571613 2.581832 2.896486 0.000000 6.451801 8.185929 2.454422 2.591079 2.911412 1.528713 2.532212 1.422688 0.000000 4.110714 4.655479 4.731502 1.529353 2.527920 4.350365 3.890986 2.566112 3.797393 0.000000 5.632896 6.825320 4.589885 2.554278 3.885489 3.866709 4.298863 1.419832 2.444711 3.015445 0.000000 7.164194 9.098236 3.197495 3.881706 4.327553 2.533717 3.814870 2.453807 1.418381 4.950563 2.801077 0.000000 2.777761 4.128706 4.647149 2.556825 3.209155 4.689252 4.545012 3.102495 4.131712 1.418172 3.412339 5.127806 0.000000 4.622988 4.101898 6.068588 2.566141 3.505832 5.576533 4.881754 3.725232 5.035882 1.416001 3.933960 6.169795 2.435714 0.000000 6.437280 7.898232 5.027168 3.864816 5.036541 4.367037 5.161811 2.469047 2.839387 4.385555 1.409613 2.435763 4.572076 5.314394 0.000000 7.168016 8.983774 4.454003 4.391704 5.219763 3.846827 4.970300 2.853998 2.467002 5.201584 2.442692 1.409882 5.323804 6.300073 1.414624 0.000000 7.522334 9.782369 1.474514 5.022554 3.961747 2.509590 3.181005 4.801251 3.791810 5.976364 6.040212 4.400641 5.890046 7.248589 6.437768 5.731376 0.000000 1.814694 2.820553 5.916697 3.852411 4.466062 6.075865 5.880387 4.445674 5.512347 2.452763 4.517872 6.427423 1.406491 2.808556 5.600554 6.478009 7.085948 0.000000 4.121258 2.781459 7.094859 3.867625 4.690858 6.791634 6.151215 4.909782 6.227367 2.462346 4.933312 7.294352 2.821860 1.412023 6.230424 7.310308 8.255930 2.438484 0.000000 2.814504 1.812583 7.031665 4.371652 5.085126 7.004590 6.576217 5.203030 6.427874 2.843115 5.179114 7.406275 2.446923 2.440428 6.355789 7.388905 8.186263 1.412325 1.408807 0.000000 6.204049 6.599403 4.609962 1.111775 2.162282 3.608867 2.873543 2.138304 3.157804 2.138083 2.898739 4.361845 3.436200 2.602581 4.187131 4.788555 5.759878 4.588994 4.011721 4.823942 0.000000 6.099356 6.740160 3.988909 2.182771 1.105822 3.497458 2.197227 3.503207 3.967557 2.809764 4.714829 5.385429 3.646983 3.381833 5.957869 6.242449 4.694034 4.701833 4.505184 5.065854 2.413352 0.000000 5.067887 6.563784 2.617129 2.190414 1.105779 2.694210 2.152923 2.950141 3.159057 2.700979 4.205378 4.489516 2.862567 3.840244 5.278204 5.399663 3.514265 4.054988 4.802046 4.891331 3.075261 1.786021 0.000000 8.062673 9.862706 2.151370 3.991690 3.482646 1.120023 2.177460 3.399269 2.156981 5.381208 4.551265 2.668376 5.786329 6.549862 4.819327 4.048905 2.676237 7.179540 7.815350 8.089373 4.358880 4.344318 3.750572 0.000000 7.586897 8.932309 2.709028 3.512946 2.182704 2.188539 1.105930 3.968331 3.489341 4.702676 5.381529 4.676843 5.261517 5.632058 6.217150 5.926496 2.849910 6.523313 6.831615 7.219794 3.819766 2.494639 2.528751 2.557057 0.000000 7.786684 8.802530 3.445418 2.776101 2.191606 2.178512 1.108624 3.096339 2.836468 4.235279 4.366857 4.000853 5.139957 5.025892 5.203396 5.056408 4.090710 6.470882 6.387551 7.010831 2.661486 2.590285 3.084633 2.433715 1.780462 0.000000 6.276488 8.744590 1.027582 4.183627 3.750227 2.093817 3.362006 3.478823 2.487599 4.998267 4.435584 2.833705 4.714455 6.395823 4.640428 3.961015 2.095678 5.930650 7.345655 7.148608 5.075448 4.775941 3.262977 2.636305 3.709680 4.222364 0.000000 5.323992 6.058620 5.440792 2.732755 4.239213 4.751805 4.930725 2.174612 3.436535 2.710481 1.096592 3.897666 3.193166 3.304927 2.170158 3.433920 6.890674 4.064137 4.162495 4.487761 2.920982 4.886525 4.584124 5.506623 6.002952 4.955962 5.340292 0.000000 7.964663 10.066552 3.203696 4.759525 4.937370 2.705029 4.149119 3.442656 2.172295 5.900911 3.898960 1.098019 6.030213 7.153120 3.432213 2.174601 4.115421 7.339036 8.294604 8.376887 5.233157 5.988197 5.038860 2.451920 4.825456 4.355395 2.790874 4.995541 0.000000 2.885245 4.986214 3.850704 2.763338 3.185825 4.126978 4.291897 2.891733 3.608865 2.182757 3.323254 4.496492 1.094868 3.432989 4.274179 4.789706 5.110605 2.165677 3.916637 3.433866 3.812129 3.871999 2.606987 5.216201 4.976576 5.028981 3.777873 3.426176 5.306699 0.000000 5.719022 4.950286 6.476480 2.774625 3.695505 5.764416 4.901208 3.991668 5.270963 2.178547 4.229547 6.418702 3.432451 1.096036 5.601650 6.571834 7.608022 3.904553 2.168947 3.428444 2.351277 3.407943 4.294261 6.629460 5.646979 4.812537 6.895865 3.613077 7.385086 4.345161 0.000000 6.752304 8.047078 6.084379 4.728964 6.011735 5.462723 6.223705 3.457061 3.935058 5.031952 2.175262 3.432924 5.159520 5.792749 1.095712 2.182685 7.498047 5.996734 6.558363 6.650376 4.969224 6.881440 6.246592 5.892745 7.290655 6.220846 5.638089 2.496529 4.343399 4.955081 6.079505 0.000000 7.959695 9.871716 5.228185 5.486968 6.283084 4.713080 5.937541 3.949483 3.457744 6.266180 3.438825 2.179566 6.316220 7.345489 2.184444 1.095510 6.394996 7.407798 8.311415 8.340045 5.856147 7.315972 6.428723 4.746333 6.843821 5.998284 4.623907 4.342511 2.508618 5.735875 7.615463 2.521939 0.000000 7.699834 9.707724 2.129475 5.007797 3.699407 2.851976 2.950195 5.110178 4.281250 5.943667 6.454089 5.125024 5.980590 7.097222 7.038976 6.467676 1.105136 7.139776 8.103595 8.123794 5.658973 4.202060 3.307342 3.077396 2.279850 3.860157 2.988278 7.209791 4.948456 5.347551 7.386333 8.118313 7.221079 0.000000 8.524103 10.775667 2.181492 5.667591 4.689280 2.791630 3.610882 5.280745 4.078379 6.777713 6.473022 4.439756 6.795997 8.041293 6.705276 5.813811 1.118085 8.048772 9.130942 9.135683 6.287087 5.426908 4.428937 2.483703 3.264236 4.306212 2.623849 7.408132 3.908596 6.015952 8.310652 7.761626 6.351531 1.792194 0.000000 7.408819 9.909663 2.115244 5.725847 4.696980 3.443174 4.155262 5.485099 4.536917 6.484422 6.635812 5.027964 6.166187 7.787803 6.977403 6.266219 1.104145 7.236576 8.665736 8.424091 6.570344 5.412899 4.035280 3.684938 3.822973 5.128085 2.360998 7.461368 4.716958 5.294054 8.265323 7.991580 6.861834 1.777824 1.800978 0.000000 4.980125 2.889848 8.112921 4.749953 5.557658 7.736081 6.990643 5.836063 7.179728 3.456055 5.795546 8.245930 3.915789 2.185606 7.077764 8.216711 9.245813 3.426627 1.093968 2.165704 4.702337 5.230543 5.757513 8.727089 7.642583 7.125088 8.401721 4.940726 9.259571 5.010522 2.508219 7.327366 9.205411 9.034195 10.107423 9.685002 0.000000 C17H17Cl2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.09459999999984 AuxInfo=1/0/N:17,15,16,11,12,14,5,19,7,13,10,4,8,9,20,18,6,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:37ClClNCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5s6;s4;s6s8;s4;s8;s9;s10;s10;s11;s12s15;s3;s1s13;s14;s2s18s19;s4;s5;s5;s6;s7;s7;s3;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4654936 0.1489355 0.1427848 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= 13203 NPrTT= 65449 LenC2= 11496 LenP2D= 36502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.97D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 245 245 245 245 245 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1631.39593443447 -1630.94413027368 0.451804160794 -1631.40408900067 -0.459958726991 -1631.49767811030 -0.093589109628 -1631.70898100355 -0.211302893254 -1631.72378656472 -0.014805561174 -1631.72930482150 -0.005518256773 -1631.72955269040 -0.000247868907 -1631.72968490085 -0.000132210443 -1631.72968573964 -0.000000838790 -1631.72980781635 -0.000122076717 -1631.72980800569 -0.000000189335 -1631.72980794346 0.000000062225 -1631.72980843097 -0.000000487505 -1631.72980843916 -0.000000008193 -1631.72980843967 -0.000000000505 -1631.72980843982 -0.000000000152 -1631.72980843978 0.000000000038 -1631.72980843977 0.000000000010 -1631.72980844 19 1.625398872793e+03 -7.270927878008e+03 2.297734971207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500328536. IVT= 211036 IEndB= 211036 NGot= 2818572288 MDV= 2326150253 LenX= 2326150253 LenY= 2326087312 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128503. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.25D+02 1.03D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 7.76D+01 1.22D+00. 111 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 4.60D-01 1.19D-01. 111 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 8.97D-04 3.11D-03. 77 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.25D-07 3.27D-05. 6 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.08D-11 2.92D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 3.72D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 530 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.839 -5.468 173.330 9.368 3.244 180.144 439.740 -16.225 291.788 18.995 3.118 356.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3080S 2017-04-14T06:19:01.000+02:00 -100.70833 -100.70700 -13.98332 -9.97776 -9.97715 -9.93391 -9.93038 -9.92891 -9.92314 -9.92155 -9.92020 -9.91797 -9.91457 -9.91409 -9.90828 -9.90786 -9.90767 -9.90421 -9.89401 -9.89218 -9.18726 -9.18595 -7.01334 -7.01201 -6.99923 -6.99866 -6.99795 -6.99732 -0.83189 -0.82769 -0.78739 -0.77730 -0.76916 -0.73544 -0.70373 -0.68266 -0.67256 -0.67218 -0.64151 -0.60488 -0.57324 -0.56353 -0.55006 -0.54890 -0.52696 -0.49151 -0.47026 -0.45921 -0.44453 -0.43485 -0.42511 -0.41825 -0.40742 -0.39900 -0.39501 -0.39167 -0.38735 -0.37502 -0.36825 -0.36173 -0.35482 -0.34818 -0.34324 -0.33418 -0.33164 -0.32343 -0.31409 -0.31095 -0.29825 -0.29397 -0.29336 -0.28075 -0.27674 -0.27222 -0.26143 -0.23490 -0.22637 -0.22375 -0.21460 -0.17093 -0.05772 -0.05210 -0.04539 -0.04072 -0.03754 0.01594 0.06878 0.07601 0.07801 0.08711 0.09953 0.10423 0.10558 0.10973 0.11821 0.12393 0.13003 0.13344 0.13896 0.14729 0.15014 0.15282 0.16236 0.16364 0.16852 0.17319 0.17902 0.18979 0.19559 0.20650 0.20872 0.20944 0.22359 0.22803 0.23698 0.23852 0.24264 0.25841 0.26569 0.26699 0.27878 0.28155 0.28882 0.29669 0.30224 0.30750 0.31674 0.31851 0.32637 0.33720 0.34010 0.34183 0.35407 0.35500 0.35896 0.36461 0.37019 0.37283 0.37849 0.38914 0.39161 0.39665 0.40391 0.40964 0.41094 0.41917 0.42704 0.42922 0.44873 0.45693 0.45842 0.46305 0.46864 0.47369 0.49362 0.50537 0.51281 0.51977 0.52582 0.54022 0.55602 0.56078 0.56804 0.58411 0.59560 0.60141 0.61285 0.62069 0.62452 0.63485 0.65079 0.65451 0.67767 0.69176 0.70672 0.71561 0.72028 0.74352 0.74468 0.77133 0.78388 0.79779 0.81291 0.83938 0.85307 0.86889 0.88391 0.89751 0.91645 0.92769 0.94270 0.95835 0.96164 0.96996 0.98188 0.99718 1.01709 1.03036 1.03694 1.04709 1.06000 1.07395 1.08988 1.10457 1.11410 1.13541 1.15952 1.17026 1.18221 1.20756 1.21210 1.21710 1.23061 1.27722 1.31315 1.32601 1.38028 1.41271 1.43323 1.47367 1.52240 1.54906 5.85457 5.85749 5.89096 5.89818 5.91989 5.95519 8.75043 8.90683 22.27954 22.37424 22.51751 22.54039 22.55547 22.57286 22.58473 22.59252 22.63594 22.66276 22.68260 22.68982 22.69902 22.71995 22.73546 22.77381 22.79889 31.51252 217.64633 217.81979 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.022103 -0.013094 -0.358911 -0.351586 -0.447485 -0.213124 -0.464729 0.198370 0.285524 0.574605 -0.367862 -0.405582 -0.342184 -0.491789 -0.249674 -0.259000 -0.641385 -0.087553 -0.196218 -0.130797 0.231454 0.217380 0.249790 0.209658 0.212737 0.204478 0.282737 0.247198 0.243038 0.282176 0.244173 0.229774 0.229023 0.226342 0.193393 0.225183 0.256042 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl N C C C C C C C C C C C C C C C C C -0.022103 -0.013094 -0.076175 -0.120132 0.019685 -0.003466 -0.047514 0.198370 0.285524 0.574605 -0.120663 -0.162544 -0.060008 -0.247616 -0.019900 -0.029977 0.003533 -0.087553 0.059824 -0.130797 0.00000 1.57458474e+00 1.05168236e-01 -6.91866092e-01 2.61838695e+02 -5.46782656e+00 1.73330435e+02 9.36775169e+00 3.24414391e+00 1.80143601e+02 -18.6731 -6.2002 -1.6906 -0.0028 -0.0022 0.0008 12.2159 22.1011 41.3533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6223 21.9990 41.2780 67.9664 92.2264 103.9687 124.5740 161.1277 180.2364 186.9559 200.7518 215.5712 258.1378 283.4876 293.0381 332.3103 346.8081 371.5051 388.1088 410.3481 434.1038 447.8283 464.4306 473.6185 509.4164 553.0768 586.6045 613.6486 625.7174 647.2805 660.8158 692.0881 709.2709 744.5657 759.0207 785.2649 815.7304 822.1096 853.0012 876.7714 884.7726 896.4839 918.3014 951.9868 953.1088 963.0894 991.2951 1002.8152 1007.3909 1037.4649 1056.8079 1075.7040 1099.8595 1111.5728 1117.0017 1125.5716 1140.5236 1151.6881 1168.4990 1176.3465 1187.1795 1201.0075 1212.2176 1217.5871 1243.6007 1264.1250 1275.7816 1299.5267 1313.5708 1324.5968 1343.1741 1360.1394 1370.5561 1378.6383 1391.5443 1431.8994 1433.2632 1447.5691 1455.7402 1461.0759 1462.9815 1476.1608 1484.0406 1493.9910 1567.9137 1585.7943 1593.2197 1610.4700 2845.8189 2873.3954 2945.6396 2987.7915 2997.4302 3019.8355 3045.3672 3059.2297 3078.7197 3107.8769 3120.3340 3133.7368 3138.1051 3153.2049 3159.6303 3168.1721 3462.6440 6.6936 5.1977 6.3369 3.4325 3.1371 3.4236 4.0028 5.1339 4.4219 3.8397 2.0052 6.1465 2.4023 3.3015 3.9748 4.4788 3.9029 2.9947 5.1943 4.7868 4.3026 3.4985 4.9251 4.1328 2.7030 3.0407 4.3296 3.5203 2.2788 3.5519 5.6439 3.7889 3.2589 2.5518 2.6832 1.9407 2.7916 1.4660 2.5791 2.2046 1.4483 1.9959 2.1574 1.8704 1.3798 1.6713 1.3258 4.7499 2.2557 2.4053 2.6046 1.7326 1.5000 1.6690 1.9703 3.0475 1.6970 1.4524 1.4273 1.1232 2.0960 1.8140 1.8872 1.6704 1.2895 1.4174 1.9871 1.4933 1.2609 1.5544 1.4371 1.4601 6.5806 7.0799 2.4545 1.5866 1.2800 1.3881 2.3938 1.1291 1.1373 1.1303 2.2489 1.0476 7.5450 7.1133 6.8297 6.3183 1.0817 1.0560 1.0820 1.0617 1.0614 1.0754 1.0987 1.1036 1.0991 1.0878 1.0876 1.0896 1.0927 1.0921 1.1004 1.0956 1.0753 0.0004 0.0015 0.0064 0.0093 0.0157 0.0218 0.0366 0.0785 0.0846 0.0791 0.0476 0.1683 0.0943 0.1563 0.2011 0.2914 0.2766 0.2435 0.4610 0.4749 0.4777 0.4134 0.6259 0.5462 0.4133 0.5480 0.8778 0.7810 0.5257 0.8768 1.4521 1.0693 0.9659 0.8335 0.9108 0.7051 1.0945 0.5838 1.1056 0.9985 0.6680 0.9451 1.0719 0.9987 0.7385 0.9134 0.7676 2.8143 1.3487 1.5253 1.7139 1.1812 1.0691 1.2150 1.4484 2.2748 1.3006 1.1350 1.1482 0.9157 1.7405 1.5416 1.6339 1.4591 1.1750 1.3345 1.9055 1.4858 1.2818 1.6069 1.5275 1.5915 7.2829 7.9283 2.8003 1.9166 1.5492 1.7138 2.9889 1.4201 1.4341 1.4512 2.9182 1.3776 10.9284 10.5395 10.2142 9.6550 5.1616 5.1367 5.5315 5.5842 5.6186 5.7780 6.0033 6.0853 6.1382 6.1907 6.2391 6.3045 6.3398 6.3975 6.4724 6.4791 7.5961 0.0584 0.0906 0.0380 0.9744 0.4312 0.2310 0.3652 0.9011 0.3760 0.2440 0.2568 0.5339 2.7840 1.7030 3.3505 0.5084 1.2815 0.2815 1.5542 1.6679 3.3256 6.4788 10.7351 19.9191 19.3370 10.0437 11.9596 23.6267 31.5277 20.7222 2.6512 25.4545 6.8122 12.9349 21.6905 33.9458 9.8508 33.2791 7.4234 6.1412 0.6874 10.8859 1.6202 16.6991 0.7292 6.1886 0.3595 28.8659 14.0934 6.1636 0.8477 0.7781 0.4272 6.2677 24.8340 57.3050 14.4681 0.5736 4.9423 0.3417 6.3394 0.8275 6.6831 6.8722 3.0712 1.6355 2.8990 8.3962 12.2565 3.8280 5.1471 3.2896 1.3233 1.1609 24.5078 14.6707 1.3146 16.0209 63.2860 35.2714 3.4554 6.5037 31.5421 18.1858 13.3264 1.6334 3.6435 2.0102 82.3849 173.3814 16.8096 52.4835 27.8494 40.7306 53.0515 25.0487 28.3352 13.5057 3.3705 8.2086 24.3534 0.4064 31.2607 4.1212 0.3794 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 0.24 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