Gaussian 09 GINC-KIMIK2124 CBGUSER 000033176 EM64L-G09RevD.01 2-May-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 341.66059999999976 0 1 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,9,18,24,16,8,7,19,10,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41ClOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s6;s7;s8;s9;s3s10;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24247.inp" -scrdir="/scratch/" chk=000033176.chk nprocshared=8 mem=31GB #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 000033176 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 35 16 16 16 16 14 12 12 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 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 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 R40 R41 R42 R43 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 20 20 21 21 22 22 23 23 25 25 25 24 16 25 15 19 41 19 7 9 11 8 12 10 13 10 14 15 19 26 27 16 28 17 29 30 31 32 18 17 33 20 21 22 34 23 35 24 36 24 37 38 39 40 1.7206 1.3636 1.4257 1.2438 1.3578 0.9809 1.2219 1.3766 1.3691 1.4485 1.3966 1.3994 1.4229 1.409 1.3758 1.4792 1.4366 1.5041 1.0939 1.0939 1.3977 1.0818 1.3996 1.0863 1.0948 1.0948 1.0947 1.494 1.3936 1.0872 1.3754 1.3754 1.3949 1.0842 1.395 1.0854 1.3948 1.0871 1.3949 1.0871 1.0951 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 16 19 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 6 6 6 19 19 26 7 7 16 8 8 17 9 9 9 30 30 31 3 3 10 2 2 12 13 13 16 15 15 20 4 4 5 18 18 22 18 18 23 20 20 24 21 21 24 1 1 22 2 2 2 38 38 39 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 41 9 11 11 8 12 12 10 13 13 10 14 14 9 15 15 19 26 27 26 27 27 16 28 28 17 29 29 30 31 32 31 32 32 10 18 18 12 17 17 16 33 33 20 21 21 5 11 11 22 34 34 23 35 35 24 36 36 24 37 37 22 23 23 38 39 40 39 40 40 116.9746 111.8803 110.1762 124.8038 125.0199 107.1151 130.2226 122.6623 107.0613 118.7706 134.168 107.924 121.8489 130.227 107.7233 127.7031 124.5736 112.3559 108.7438 108.5799 109.5558 109.6526 107.8416 117.5491 118.6499 123.7997 119.1991 120.8849 119.916 110.792 111.5443 111.2549 107.2631 108.7555 107.0571 123.3786 115.6161 121.0023 119.4015 119.5607 121.0378 120.781 119.1705 120.0484 118.5844 118.5505 122.8651 123.6924 109.9226 126.3848 118.5655 123.7932 117.6413 118.5671 122.9483 118.4846 120.006 119.2161 120.7779 120.001 119.2162 120.7828 120.0112 119.9935 119.9953 107.1166 111.6325 111.6459 106.8369 106.8385 112.3857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 16 16 16 41 41 9 9 11 11 7 7 11 11 7 7 7 9 9 9 6 6 12 12 6 6 8 8 7 7 13 13 7 7 10 10 6 6 14 14 6 6 6 10 10 10 8 8 9 9 6 6 26 26 27 27 7 7 28 28 8 8 29 29 3 3 10 10 2 2 12 12 15 15 21 21 15 15 20 20 18 18 34 34 18 18 35 35 20 20 36 36 21 21 37 37 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 16 25 25 25 19 19 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 17 38 39 40 5 11 8 12 8 12 10 14 10 14 19 26 27 19 26 27 10 13 10 13 16 28 16 28 9 15 9 15 17 29 17 29 8 15 8 15 30 31 32 30 31 32 3 18 3 18 4 5 4 5 4 5 2 17 2 17 16 33 16 33 20 21 20 21 13 33 13 33 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 1 23 1 23 1 22 1 22 0.0219 -179.9984 -179.9276 63.4463 -63.2923 0.0455 179.9272 -0.0002 -179.999 179.8988 -0.1 -0.0048 179.9505 -179.9034 0.0518 -89.9943 148.5556 31.4648 89.8898 -31.5602 -148.651 0.0048 -179.9898 -179.9962 0.0091 179.993 0.3842 -0.0056 -179.6145 -0.0078 -179.9797 179.9857 0.0138 -0.0038 179.9726 -179.9967 -0.0204 0.0077 179.9807 -179.9426 0.0305 67.1095 -173.472 -54.0035 -112.9462 6.4723 125.9408 -90.6592 90.006 89.3733 -89.9615 -179.8689 0.0088 -58.8842 120.9936 59.287 -120.8353 179.9761 -0.0032 -0.4369 179.5838 -0.0047 179.9911 -179.9812 0.0145 -179.3894 0.6418 -0.0055 -179.9742 -179.971 0.0333 0.0083 -179.9874 -179.9712 0.0046 -0.0038 179.9719 179.9802 -0.0069 0.0128 -179.9743 -0.0018 -179.9953 -179.9791 0.0275 -0.0161 179.9981 179.9716 -0.0143 -179.9747 -0.0018 0.0186 179.9915 179.9839 0.0109 -0.0306 179.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 14593 LenP2D= 45741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.26D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00493 0.00593 0.00833 0.01247 0.01353 0.01628 0.01783 0.01917 0.01972 0.02017 0.02050 0.02076 0.02093 0.02110 0.02129 0.02140 0.02153 0.02156 0.02157 0.02157 0.02170 0.02187 0.02211 0.02242 0.02260 0.02283 0.02357 0.02515 0.03545 0.03693 0.04806 0.05205 0.06558 0.07245 0.07539 0.09803 0.10067 0.10700 0.13670 0.14013 0.15558 0.15767 0.15973 0.15997 0.15999 0.16000 0.16002 0.16007 0.16010 0.16033 0.16041 0.16082 0.16125 0.19584 0.22025 0.22387 0.22441 0.22913 0.23502 0.24195 0.24426 0.24745 0.24855 0.24899 0.24993 0.24997 0.25038 0.25172 0.25374 0.25774 0.28289 0.29288 0.31789 0.32894 0.33884 0.34195 0.34203 0.34250 0.34270 0.34291 0.34326 0.34399 0.34439 0.34892 0.35138 0.35149 0.35153 0.35278 0.35370 0.35462 0.36284 0.37271 0.38683 0.39167 0.40677 0.41352 0.42373 0.42574 0.43286 0.44130 0.45503 0.45893 0.46147 0.46269 0.46619 0.47640 0.48164 0.48715 0.49267 0.50083 0.51154 0.51777 0.52439 0.57209 0.85053 0.93719 RFO step: Lambda=-1.41372001D-07. 1 2 3 0.00171033 0.00000278 0.00000000 0.00000254 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.44617 2.65613 2.76400 2.41996 2.64666 1.88127 2.35005 2.66508 2.65248 2.74285 2.70340 2.67028 2.76989 2.68678 2.66812 2.83317 2.78696 2.89989 2.08756 2.08493 2.67055 2.06655 2.65077 2.06602 2.09422 2.07754 2.09150 2.84841 2.69556 2.06706 2.68273 2.68338 2.66787 2.06804 2.66275 2.06861 2.66196 2.06673 2.66510 2.06663 2.07833 2.09407 2.09424 2.05112 1.91791 1.91481 2.17165 2.19596 1.87727 2.24573 2.15983 1.86781 2.05643 2.35736 1.89463 2.11717 2.27061 1.87013 2.26058 2.15145 1.97785 1.92242 1.93099 1.87220 1.89818 1.85740 2.03445 2.12577 2.12295 2.08811 2.10872 2.08636 1.95065 1.90460 1.94756 1.86043 1.88870 1.90959 2.11992 2.06419 2.09876 2.16822 2.00010 2.11486 2.11210 2.11497 2.05611 2.13630 2.06465 2.07870 2.15570 1.90553 2.22156 2.10700 2.09338 2.08261 2.11051 2.06807 2.10454 2.07053 2.10925 2.10341 2.06838 2.11288 2.10190 2.07616 2.07608 2.13093 1.83632 1.94339 1.94417 1.91325 1.91255 1.91268 0.00468 -3.14136 3.13272 1.06136 -1.07954 -0.02477 3.08868 0.00336 3.11705 3.10484 -0.06465 0.00612 3.10961 -3.09467 0.00882 -1.50284 2.68304 0.63432 1.59218 -0.50513 -2.55385 -0.01110 3.07897 -3.12650 -0.03643 -3.09394 0.05356 0.01567 -3.12002 0.01477 3.10814 -3.06229 0.03109 0.02954 -3.10998 3.10135 -0.03818 -0.01285 -3.10996 -3.11189 0.07419 1.16023 -3.06972 -0.95733 -2.02859 0.02465 2.13705 -2.60483 0.56451 0.48165 -2.63219 2.87642 -0.29467 -1.28113 1.83096 0.72115 -2.44994 -3.13469 0.01162 0.00101 -3.13587 -0.00410 3.13661 3.13545 -0.00703 -2.57350 0.47691 0.54122 -2.69155 3.12839 -0.01234 -0.01749 3.12496 3.05738 -0.06302 0.00767 -3.11272 -3.07824 0.05124 -0.02475 3.10473 0.01212 -3.12591 3.13264 -0.00538 0.02129 -3.12664 -3.10794 0.02732 3.13270 -0.01579 -0.01244 3.12225 3.13393 -0.00076 -0.00137 -3.13606 -0.00005 -0.00002 -0.00001 0.00005 0.00004 0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00005 -0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00002 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0.00007 -0.00010 0.00002 0.00000 -0.00003 -0.00013 0.00004 0.00009 -0.00010 0.00006 0.00003 0.00003 0.00004 -0.00006 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00008 0.00001 0.00000 -0.00001 0.00006 -0.00004 -0.00002 0.00003 -0.00011 0.00009 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00004 -0.00009 0.00017 -0.00004 -0.00005 -0.00008 0.00001 0.00004 -0.00005 0.00104 0.00055 -0.00098 -0.00146 -0.00129 -0.00043 0.00076 0.00161 0.00068 0.00070 0.00064 -0.00165 -0.00163 -0.00170 -0.00040 -0.00047 0.00006 -0.00001 0.00047 0.00033 -0.00009 -0.00023 -0.00037 0.00005 -0.00028 0.00013 0.00007 -0.00014 -0.00002 -0.00024 0.00100 0.00061 0.00006 -0.00033 0.00191 0.00174 0.00186 0.00297 0.00279 0.00292 -0.00122 -0.00123 -0.00074 -0.00075 -0.00028 -0.00038 -0.00032 -0.00041 -0.00027 -0.00037 -0.00010 0.00013 0.00004 0.00027 -0.00003 -0.00006 0.00018 0.00015 0.00044 0.00039 0.00045 0.00040 0.00013 0.00017 -0.00007 -0.00004 -0.00008 -0.00007 -0.00003 -0.00002 0.00004 -0.00006 0.00000 -0.00010 0.00005 0.00011 0.00005 0.00010 0.00001 0.00000 0.00011 0.00010 -0.00008 -0.00005 -0.00014 -0.00010 0.00005 0.00002 0.00007 0.00003 -0.00026 -0.00013 -0.00005 0.00011 0.00024 0.00001 -0.00005 0.00008 0.00002 0.00010 0.00008 -0.00001 0.00000 -0.00007 0.00010 -0.00003 -0.00019 -0.00009 0.00002 -0.00005 0.00003 0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00006 -0.00005 -0.00002 0.00000 -0.00013 0.00018 0.00007 0.00001 -0.00009 0.00000 -0.00003 0.00002 0.00010 0.00002 0.00000 0.00001 0.00002 0.00004 -0.00009 0.00000 -0.00005 -0.00009 0.00000 0.00003 -0.00005 0.00000 -0.00004 0.00003 -0.00001 -0.00015 0.00020 0.00002 0.00024 -0.00027 -0.00004 0.00000 -0.00005 0.00018 -0.00003 -0.00006 0.00012 -0.00004 -0.00007 0.00006 0.00011 -0.00017 -0.00034 0.00017 0.00026 -0.00025 0.00029 -0.00016 0.00002 0.00016 -0.00018 0.00001 0.00011 -0.00011 0.00003 -0.00020 0.00016 0.00035 -0.00019 -0.00013 -0.00002 -0.00011 0.00014 0.00006 0.00012 -0.00019 0.00005 -0.00016 0.00011 0.00009 -0.00012 0.00003 0.00008 -0.00006 -0.00002 0.00009 0.00007 -0.00016 0.00005 0.00002 0.00002 0.00000 -0.00001 -0.00007 0.00002 -0.00014 -0.00025 -0.00029 -0.00023 -0.00008 0.00020 0.00099 0.00025 -0.00246 -0.00320 -0.00113 0.00009 0.00237 0.00359 0.00092 0.00072 0.00082 -0.00307 -0.00328 -0.00318 -0.00047 -0.00057 0.00023 0.00012 0.00063 0.00032 -0.00022 -0.00053 -0.00021 -0.00061 -0.00007 -0.00047 0.00001 -0.00011 -0.00014 -0.00026 0.00081 0.00116 -0.00054 -0.00019 0.00331 0.00291 0.00299 0.00481 0.00441 0.00450 0.00041 0.00029 -0.00003 -0.00015 -0.00066 -0.00037 -0.00056 -0.00027 -0.00055 -0.00026 0.00002 0.00019 0.00033 0.00050 -0.00003 -0.00003 0.00009 0.00009 -0.00056 -0.00002 -0.00044 0.00010 0.00008 0.00008 -0.00008 -0.00007 0.00072 0.00098 0.00018 0.00044 -0.00064 -0.00075 -0.00010 -0.00020 -0.00005 -0.00007 -0.00031 -0.00032 -0.00011 -0.00014 0.00000 -0.00003 -0.00020 -0.00017 -0.00019 -0.00015 0.00028 0.00025 0.00031 0.00027 3.44592 2.65600 2.76395 2.42007 2.64689 1.88129 2.35000 2.66516 2.65251 2.74295 2.70348 2.67026 2.76989 2.68671 2.66822 2.83314 2.78677 2.89980 2.08758 2.08488 2.67059 2.06657 2.65081 2.06604 2.09422 2.07755 2.09144 2.84835 2.69554 2.06706 2.68260 2.68356 2.66794 2.06805 2.66266 2.06861 2.66193 2.06675 2.66520 2.06665 2.07833 2.09408 2.09426 2.05116 1.91782 1.91481 2.17160 2.19586 1.87727 2.24577 2.15978 1.86780 2.05639 2.35739 1.89463 2.11703 2.27081 1.87015 2.26082 2.15118 1.97781 1.92242 1.93094 1.87238 1.89815 1.85734 2.03457 2.12573 2.12287 2.08816 2.10884 2.08619 1.95032 1.90478 1.94782 1.86018 1.88898 1.90943 2.11994 2.06435 2.09858 2.16822 2.00021 2.11474 2.11214 2.11478 2.05627 2.13665 2.06446 2.07858 2.15568 1.90542 2.22170 2.10707 2.09350 2.08242 2.11056 2.06791 2.10465 2.07062 2.10913 2.10344 2.06846 2.11282 2.10189 2.07625 2.07615 2.13077 1.83637 1.94341 1.94419 1.91325 1.91253 1.91262 0.00469 -3.14150 3.13247 1.06107 -1.07977 -0.02485 3.08887 0.00434 3.11730 3.10238 -0.06785 0.00499 3.10970 -3.09230 0.01241 -1.50192 2.68376 0.63513 1.58910 -0.50840 -2.55703 -0.01156 3.07839 -3.12627 -0.03631 -3.09331 0.05388 0.01545 -3.12054 0.01456 3.10754 -3.06236 0.03062 0.02955 -3.11009 3.10120 -0.03844 -0.01204 -3.10880 -3.11243 0.07400 1.16353 -3.06681 -0.95433 -2.02377 0.02906 2.14154 -2.60442 0.56480 0.48162 -2.63235 2.87576 -0.29504 -1.28169 1.83069 0.72060 -2.45020 -3.13467 0.01182 0.00134 -3.13536 -0.00412 3.13657 3.13554 -0.00694 -2.57406 0.47689 0.54078 -2.69146 3.12847 -0.01226 -0.01757 3.12489 3.05810 -0.06203 0.00785 -3.11228 -3.07889 0.05049 -0.02485 3.10453 0.01207 -3.12597 3.13234 -0.00571 0.02118 -3.12677 -3.10794 0.02729 3.13250 -0.01596 -0.01263 3.12210 3.13421 -0.00051 -0.00106 -3.13579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.008939 0.001710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.998639e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 20 20 21 21 22 22 23 23 25 25 25 24 16 25 15 19 41 19 7 9 11 8 12 10 13 10 14 15 19 26 27 16 28 17 29 30 31 32 18 17 33 20 21 22 34 23 35 24 36 24 37 38 39 40 1.8236 1.4056 1.4626 1.2806 1.4005 0.9955 1.2436 1.4103 1.4036 1.4515 1.4306 1.413 1.4658 1.4218 1.4119 1.4993 1.4748 1.5346 1.1047 1.1033 1.4132 1.0936 1.4027 1.0933 1.1082 1.0994 1.1068 1.5073 1.4264 1.0938 1.4196 1.42 1.4118 1.0944 1.4091 1.0947 1.4086 1.0937 1.4103 1.0936 1.0998 1.1081 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A70 A71 16 19 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 6 6 6 19 19 26 7 7 16 8 8 17 9 9 9 30 30 31 3 3 10 2 2 12 13 13 16 15 15 20 4 4 5 18 18 22 18 18 23 20 20 24 21 21 24 1 1 22 2 2 2 38 38 39 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 41 9 11 11 8 12 12 10 13 13 10 14 14 9 15 15 19 26 27 26 27 27 16 28 28 17 29 29 30 31 32 31 32 32 10 18 18 12 17 17 16 33 33 20 21 21 5 11 11 22 34 34 23 35 35 24 36 36 24 37 37 22 23 23 38 39 40 39 40 40 117.5206 109.8879 109.7106 124.4262 125.819 107.5598 128.6711 123.7491 107.0175 117.8248 135.0666 108.5546 121.305 130.0964 107.1507 129.5217 123.2689 113.3223 110.1466 110.6373 107.2692 108.758 106.4212 116.5656 121.7976 121.6359 119.6396 120.8208 119.5394 111.7642 109.1257 111.587 106.5949 108.2143 109.4113 121.4625 118.2692 120.2499 124.2296 114.5974 121.1725 121.0147 121.1791 117.8062 122.4009 118.2957 119.1008 123.5125 109.1788 127.2862 120.7224 119.9419 119.3247 120.9232 118.4918 120.5813 118.6324 120.8509 120.5164 118.5096 121.0591 120.4303 118.955 118.9507 122.0932 105.2136 111.3479 111.3928 109.6211 109.5808 109.5887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 16 16 16 41 41 9 9 11 11 7 7 11 11 7 7 7 9 9 9 6 6 12 12 6 6 8 8 7 7 13 13 7 7 10 10 6 6 14 14 6 6 6 10 10 10 8 8 9 9 6 6 26 26 27 27 7 7 28 28 8 8 29 29 3 3 10 10 2 2 12 12 15 15 21 21 15 15 20 20 18 18 34 34 18 18 35 35 20 20 36 36 21 21 37 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 16 25 25 25 19 19 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 17 38 39 40 5 11 8 12 8 12 10 14 10 14 19 26 27 19 26 27 10 13 10 13 16 28 16 28 9 15 9 15 17 29 17 29 8 15 8 15 30 31 32 30 31 32 3 18 3 18 4 5 4 5 4 5 2 17 2 17 16 33 16 33 20 21 20 21 13 33 13 33 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 1 23 1 23 1 22 1 0.2679 -179.9865 179.4915 60.8113 -61.8529 -1.4192 176.9682 0.1923 178.5939 177.8941 -3.7043 0.3505 178.1678 -177.3116 0.5056 -86.1067 153.7268 36.3436 91.2249 -28.9416 -146.3248 -0.636 176.4117 -179.1351 -2.0875 -177.2696 3.0689 0.8976 -178.7639 0.8462 178.0835 -175.4561 1.7812 1.6926 -178.1888 177.694 -2.1873 -0.7363 -178.1876 -178.2982 4.2505 66.476 -175.8822 -54.8508 -116.2294 1.4124 122.4438 -149.2457 32.3443 27.5965 -150.8135 164.8066 -16.8834 -73.4036 104.9064 41.319 -140.371 -179.6043 0.666 0.0577 -179.6719 -0.2349 179.7143 179.648 -0.4028 -147.4507 27.3252 31.0094 -154.2147 179.2436 -0.7072 -1.0022 179.0469 175.1748 -3.6105 0.4394 -178.3459 -176.3704 2.9356 -1.418 177.888 0.6945 -179.1012 179.4873 -0.3085 1.2197 -179.1432 -178.0718 1.5654 179.4907 -0.9046 -0.7129 178.8919 179.5611 -0.0437 -0.0784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 341.66059999999976 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,9,18,24,16,8,7,19,10,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41ClOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s6;s7;s8;s9;s3s10;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.709823 0.000000 6.598228 7.354968 0.000000 10.382192 6.698675 7.789351 0.000000 8.292965 5.912974 6.531839 2.275402 0.000000 8.382517 4.890884 4.400424 3.630922 2.802660 0.000000 8.440780 3.642381 4.468711 4.515784 3.453717 1.376647 0.000000 7.506367 4.163907 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2.460953 8.001039 1.411774 2.831632 0.000000 2.793653 8.798028 4.227203 10.642123 8.771161 7.276593 6.890553 5.484735 6.293651 5.020342 8.686245 7.886963 5.220158 6.905332 3.820509 7.658713 6.431378 2.461350 9.252561 2.834860 1.409068 2.466626 0.000000 1.823636 8.412089 5.009445 10.539386 8.547969 7.375330 6.848200 5.486508 6.550704 5.260170 8.769640 7.709312 5.066130 7.298791 4.316667 7.367670 6.132390 2.812130 9.153216 2.425554 2.423112 1.408648 1.410309 0.000000 10.964878 1.462644 8.840972 6.044647 6.210112 5.337644 4.288489 5.160633 6.551717 6.499378 5.479636 2.879228 4.911680 7.865540 7.819169 2.452512 3.726376 8.211883 5.782190 7.784600 9.391057 8.612377 10.087276 9.713959 0.000000 10.995666 6.546962 5.398522 2.731293 3.077573 2.105124 3.391953 4.365488 2.710249 4.044480 1.104688 4.115937 5.691697 2.669500 5.222513 5.490672 6.146026 6.559036 2.140486 6.911175 7.733611 8.302986 9.002423 9.227063 6.475876 0.000000 11.107369 5.068691 6.247212 2.507059 3.262894 2.110166 2.727894 4.061077 3.376731 4.355281 1.103298 2.844210 5.126254 4.006589 5.762713 4.228879 5.184013 6.914589 2.158938 7.059943 8.163536 8.385808 9.335914 9.409001 4.807802 1.768249 0.000000 10.270361 2.787035 6.839821 3.877287 3.976450 2.876136 2.195695 3.498611 4.207983 4.518528 2.905091 1.093572 3.974333 5.393651 5.969924 2.194138 3.472098 6.706786 3.385128 6.506826 7.991296 7.631539 8.932344 8.750395 2.580062 3.921168 2.346794 0.000000 5.618207 4.545299 4.442684 7.825162 6.444772 4.483419 3.446381 2.193075 4.303315 3.021362 5.872067 3.973785 1.093290 5.656905 3.278466 3.448143 2.162200 2.894743 6.594918 2.731917 3.734519 3.470644 4.297881 4.162944 5.860533 6.540960 6.133212 5.067356 0.000000 9.959682 7.815649 3.544086 4.959061 4.417739 2.911891 4.170334 4.386262 2.169795 3.340387 3.120241 5.386814 5.758353 1.108214 3.889677 6.527790 6.679605 5.371015 4.045753 6.124728 6.272441 7.510554 7.633184 8.147890 8.131215 2.431610 3.930978 5.633193 6.269824 0.000000 8.525716 8.128701 2.299482 5.889740 4.627359 3.421097 4.423892 4.152059 2.129902 2.769262 4.106864 5.807209 5.437038 1.099388 2.764512 6.749630 6.593294 4.103742 4.719733 4.885480 4.944075 6.191783 6.242729 6.751328 8.678616 3.761698 5.069379 6.291545 5.709622 1.769951 0.000000 9.561074 7.761490 3.940291 4.261754 3.115184 2.832590 4.108187 4.376999 2.166491 3.368550 2.959988 5.311440 5.777922 1.106774 3.990427 6.483200 6.677226 5.251670 3.185132 5.657259 6.344629 6.991319 7.566249 7.820740 8.044134 2.590559 4.033711 5.524991 6.322810 1.794396 1.800663 0.000000 7.332336 2.540817 6.730986 7.901586 6.955002 5.268718 3.876936 3.443277 5.726915 4.821576 6.335720 3.443372 2.180101 7.220769 5.563267 2.164920 1.093839 5.353397 6.944509 4.890101 6.222271 5.393112 6.619568 6.227720 4.001078 7.230399 6.210830 4.350461 2.508095 7.727446 7.576773 7.738941 0.000000 4.961206 5.960328 3.971390 7.203228 5.207173 4.360038 3.864388 2.803855 3.844697 2.790081 5.647373 4.755340 2.911489 4.844973 2.793293 4.767809 3.972412 2.182628 5.837994 1.094361 3.442042 2.168888 3.929134 3.417178 7.013017 6.265615 6.310241 5.682823 2.757017 5.814886 4.723862 5.150808 4.546430 0.000000 4.973418 8.732978 2.542554 9.812118 8.205565 6.320673 6.224423 4.917341 5.164972 4.078476 7.665538 7.403275 5.061853 5.547591 2.682269 7.457402 6.413690 2.167404 8.470028 3.432211 1.094664 3.925805 2.180193 3.423963 9.894878 7.761047 8.321981 8.378236 4.364587 6.059720 4.802237 6.389597 6.846657 4.336700 0.000000 2.920942 7.356382 5.757310 9.542225 7.459566 6.843319 6.182871 5.048353 6.321486 5.160838 8.124527 6.826928 4.582117 7.233572 4.745418 6.440281 5.373556 3.455558 8.212155 2.184666 3.925131 1.093666 3.453715 2.178296 8.568216 8.772498 8.734655 7.787786 3.968842 8.210305 6.931613 7.522244 5.468217 2.508636 5.019189 0.000000 2.920837 9.726242 4.904435 11.660090 9.816733 8.246372 7.881650 6.467731 7.219917 5.969272 9.654238 8.876838 6.165598 7.749323 4.696798 8.614144 7.349471 3.456856 10.273961 3.928403 2.184380 3.452868 1.093616 2.178834 11.042636 9.916241 10.294530 9.929424 5.198402 8.410486 7.016471 8.450956 7.468200 5.022660 2.530346 4.349757 0.000000 11.541516 2.047721 9.840102 7.000104 7.218865 6.433609 5.351880 6.134522 7.630617 7.514051 6.565254 3.952277 5.726115 8.959479 8.790730 3.330043 4.430365 9.089449 6.818314 8.600439 10.224379 9.320694 10.836109 10.402478 1.099804 7.553949 5.861931 3.673463 6.592509 9.223612 9.759013 9.138414 4.462157 7.854064 10.757047 9.205697 11.767590 0.000000 11.029339 2.132448 8.856424 5.341243 5.487339 5.126629 4.214522 5.208918 6.387861 6.461942 5.123570 2.860786 5.143487 7.626777 7.827261 2.773436 4.096953 8.243394 5.146111 7.722358 9.509948 8.570615 10.213148 9.768329 1.108136 6.165922 4.533813 2.369645 6.136060 7.962690 8.476089 7.657043 4.505454 6.843132 10.061159 8.457530 11.218292 1.804447 0.000000 11.500100 2.133072 8.750570 5.769453 6.252607 5.125175 4.231084 5.233952 6.389507 6.479755 5.122517 2.872198 5.157434 7.628627 7.838837 2.781551 4.102584 8.404306 5.619155 8.154501 9.562302 9.097712 10.376222 10.144623 1.108224 6.018452 4.294578 2.379211 6.145919 7.746332 8.495422 7.854435 4.502294 7.421942 9.953552 9.170378 11.308870 1.804072 1.810961 0.000000 12.488339 7.098749 8.202224 0.995527 2.428031 4.442035 5.174422 6.377689 5.365709 6.464781 3.274073 5.217256 7.456516 5.456903 7.728823 6.485861 7.493618 8.715207 1.975154 8.512916 10.079195 9.706686 11.115961 10.924953 6.538054 3.604899 3.468452 4.554331 8.422287 5.669823 6.440965 4.727201 8.468726 7.552984 10.404301 9.791966 12.152528 7.436237 5.713110 6.377492 0.000000 0.2919361 0.1070785 0.0877169 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= 276 276 276 276 276 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 14424 LenP2D= 45029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.00D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 276 276 276 276 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1547.34623125088 -1546.74284238340 0.603388867484 -1544.94304919575 1.799793187642 -1547.63798135958 -2.694932163826 -1547.78333720967 -0.145355850087 -1547.81436904828 -0.031031838611 -1547.83046297631 -0.016093928030 -1547.83151827319 -0.001055296882 -1547.83164777412 -0.000129500928 -1547.83168025748 -0.000032483365 -1547.83169146567 -0.000011208188 -1547.83170899607 -0.000017530396 -1547.83171379855 -0.000004802479 -1547.83168925813 0.000024540413 -1547.83168954919 -0.000000291056 -1547.83168957455 -0.000000025361 -1547.83168980386 -0.000000229306 -1547.83168983465 -0.000000030792 -1547.83168983697 -0.000000002324 -1547.83168983718 -0.000000000209 -1547.83168983720 -0.000000000022 -1547.83168983728 -0.000000000083 -1547.83168984 22 1.543355823623e+03 -8.087734991506e+03 2.768904124653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826042. IVT= 274992 IEndB= 274992 NGot= 4160749568 MDV= 3270244467 LenX= 3270244467 LenY= 3270159926 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76558440e+00 -1.89793424e+00 -5.02983664e-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 38 39 40 41 17 8 8 8 8 7 6 6 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 -0.034050149 -0.002547838 -0.029474053 0.008765936 0.032894938 -0.009786971 0.002653334 0.010687581 0.044705424 0.021716681 -0.017617566 0.010451669 -0.024284927 0.008396856 -0.029602186 0.033503617 -0.019471625 -0.003720114 0.017285769 0.003137802 -0.007661375 -0.011974850 0.022650691 -0.000500541 -0.020305220 -0.005311039 0.005880553 0.004361547 -0.004474467 -0.002279115 -0.005947922 0.012589022 0.009549438 -0.005576729 -0.016417005 0.005629799 0.000341814 0.003669772 -0.001324490 -0.004276709 -0.003422338 0.001232163 -0.033953135 0.003810658 -0.008637982 0.005875155 -0.025651051 0.003773846 -0.019980645 0.017066147 0.003107769 0.045631902 -0.000304131 0.021231449 0.003835784 0.004505129 0.013809171 -0.005288462 -0.007031299 -0.030827826 -0.033071777 0.005140292 0.000851358 0.004749528 -0.004821023 -0.015988492 -0.012360902 0.004254105 0.010097863 0.022649055 0.000961751 0.016962473 0.018332712 0.004964064 -0.007286071 0.003070724 -0.006410057 0.003285647 0.007705369 -0.001869057 0.001656116 0.007322729 -0.000747085 -0.002894732 -0.004355919 0.003486816 0.001189460 0.002316593 -0.005290588 0.007079977 -0.003676064 0.001988492 0.001304550 0.000647167 -0.007207136 -0.004243339 0.003030105 0.004423479 -0.001938471 0.007881149 -0.000165782 0.003412293 0.005446248 0.000784973 0.005804872 -0.001594106 -0.001160387 -0.005840100 -0.005947857 0.000694711 -0.000768487 0.001145369 0.006142422 -0.001614734 -0.001860128 -0.009278810 -0.002059490 0.000895743 -0.007652706 0.005837563 -0.000658527 -0.005398713 -0.010404887 0.045631902 0.013347319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1547.87337528414 -1547.87341625758 -0.000040973438 -1547.87363217967 -0.000215922093 -1547.87361392530 0.000018254367 -1547.87363397225 -0.000020046944 -1547.87363467394 -0.000000701688 -1547.87363479947 -0.000000125536 -1547.87363481857 -0.000000019096 -1547.87363481910 -0.000000000529 -1547.87363481924 -0.000000000138 -1547.87363481927 -0.000000000035 -1547.87363481926 0.000000000010 -1547.87363482 12 1.541416337068e+03 -7.996205691624e+03 2.724329561804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826042. IVT= 274992 IEndB= 274992 NGot= 4160749568 MDV= 3270244467 LenX= 3270244467 LenY= 3270159926 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22402 0.97460 1.01038 1.08821 0.92803 1.79317 1.79813 1.79623 0.22814 0.22810 0.22779 0.80037 0.85980 0.84059 0.78290 0.89408 0.83474 1.13233 0.85935 0.94578 0.90244 0.97565 1.18263 1.26997 0.15584 0.39021 0.44791 1.13253 0.85917 0.97174 0.88368 1.29877 1.02658 1.03813 0.41732 0.34642 0.27864 1.13237 0.85938 0.95451 0.88664 1.10560 1.15926 1.18011 0.33765 0.39298 0.40379 1.13256 0.85911 0.98176 0.84979 1.16104 1.11667 1.09105 0.34269 0.38073 0.28374 1.15914 0.83103 0.81980 0.72867 0.97705 1.00131 1.12068 0.08523 0.14917 0.35079 1.17430 0.81378 0.75586 0.35115 0.95265 0.80995 0.83592 -0.10809 0.00852 0.14266 1.17427 0.81377 0.74372 0.47612 0.88443 0.90959 0.83792 -0.09702 -0.05033 0.17544 1.17443 0.81389 0.76296 0.35078 0.80221 0.92581 0.81108 -0.00260 -0.02238 0.14660 1.17422 0.81382 0.73492 0.49358 0.89880 0.87964 0.86813 -0.08974 -0.02769 0.16660 1.17421 0.81422 0.73199 0.69182 0.87608 0.89005 0.91612 0.12460 0.14444 0.14797 1.17420 0.81405 0.73335 0.56611 0.92212 0.89251 0.85525 0.16206 0.13836 0.27451 1.17436 0.81396 0.75001 0.56041 0.94211 0.88928 0.78635 0.14758 0.05039 0.20914 1.17413 0.81430 0.72047 0.72585 0.96707 0.87436 0.91258 0.28061 0.16165 0.17507 1.17456 0.81364 0.78043 0.42421 0.91954 0.75626 0.80883 0.09167 0.16418 0.09606 1.17446 0.81397 0.77288 0.34174 0.84830 0.86847 0.80870 -0.10867 -0.00901 0.16210 1.17433 0.81410 0.74681 0.55584 0.88858 0.92100 0.82102 0.04327 0.18592 0.23848 1.17437 0.81386 0.75303 0.45374 0.88662 0.80983 0.90725 -0.05810 0.16146 -0.21614 1.17470 0.81402 0.81424 0.21916 0.77788 0.78280 0.85834 0.08091 0.15373 0.12319 1.17440 0.81394 0.75462 0.56819 0.90799 0.78317 0.91458 0.18782 0.21320 0.04336 1.17441 0.81399 0.75549 0.56367 0.87094 0.77652 0.95530 0.07613 0.17182 0.20492 1.17437 0.81407 0.75180 0.52771 0.87016 0.80160 0.94797 -0.01802 0.17060 0.18236 1.17437 0.81407 0.75169 0.53738 0.91479 0.81191 0.89274 0.18497 0.20751 -0.07333 1.17454 0.81395 0.75267 0.65993 0.83136 0.80494 0.88608 0.02894 0.18227 -0.01944 1.17435 0.81432 0.74816 0.68714 0.72409 0.94730 0.96459 0.07931 0.20320 0.19375 0.50540 0.20805 0.50628 0.21548 0.51478 0.23743 0.51475 0.22765 0.50565 0.26206 0.50077 0.19263 0.50695 0.25534 0.51122 0.23636 0.51314 0.20505 0.51004 0.21416 0.51119 0.22929 0.51131 0.23116 0.51279 0.23851 0.51176 0.26921 0.51188 0.27052 0.47035 0.14178 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 38 39 40 41 Cl O O O O N C C 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 -0.053116 -0.262111 -0.252970 -0.412282 -0.199145 -0.222868 0.263291 0.132105 0.237217 0.087726 -0.511491 -0.532535 -0.323595 -0.806105 -0.029374 0.327050 -0.389342 0.314077 0.201024 -0.361264 -0.363182 -0.222630 -0.216093 -0.115215 -0.536197 0.286550 0.278233 0.247786 0.257597 0.232288 0.306595 0.237702 0.252416 0.281807 0.275802 0.259522 0.257527 0.248699 0.219036 0.217601 0.387864 0.00000 2.77927501e+00 -9.20817604e-01 -2.52149092e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0642 -2.3405 -0.0064 7.4418 -133.8108 -146.1472 -155.5430 -12.8161 -3.6367 0.4319 11.3562 -0.9802 -10.3760 -12.8161 -3.6367 0.4319 308.4558 -97.4595 45.0945 98.6834 -35.5845 18.5088 65.6348 -12.9104 31.0902 -20.7230 -9655.5970 -3468.0588 -1658.0947 1058.5067 -834.5051 778.4830 684.3360 -237.6087 660.2904 -2127.3248 -1960.6324 -886.4979 400.9685 -195.8787 299.2538 0 -1547.8736348 4.68E-9 3.182E-5 8.4430595,-0.7287561,-7.7143033,-9.5284639,-2.7037802,0.3210733 C01 [X(C19H16Cl1N1O4)] 2.779275 -0.9208176 -0.0025215 @ 0.000033067 -0.000018434 0.000031087 -0.000003870 -0.000025653 0.000016363 -0.000007761 -0.000017723 0.000043369 0.000051510 0.000002959 0.000007281 0.000002031 0.000011942 -0.000009429 0.000022327 0.000042802 0.000167562 0.000021819 0.000002687 -0.000090132 -0.000021033 -0.000002072 -0.000007921 -0.000013541 -0.000067866 -0.000092386 -0.000020650 0.000086380 0.000017479 0.000000443 -0.000011770 -0.000065479 -0.000026586 -0.000022393 0.000026718 -0.000003364 -0.000025758 0.000019615 0.000023217 -0.000012090 -0.000000009 0.000002257 -0.000009684 -0.000036140 0.000028401 0.000034401 -0.000031902 0.000006602 0.000004115 0.000004413 0.000104186 -0.000040857 -0.000015222 -0.000067365 -0.000017958 0.000021854 -0.000014649 0.000018950 0.000019153 -0.000077557 0.000052993 -0.000006086 -0.000007085 0.000003499 0.000013859 0.000033348 -0.000023324 0.000041388 -0.000036332 0.000030419 -0.000068580 -0.000015118 0.000034086 -0.000011002 0.000002710 -0.000002633 0.000011823 -0.000008145 -0.000009432 -0.000008460 0.000002730 0.000010255 -0.000000191 -0.000006828 0.000002761 -0.000009650 -0.000013301 0.000020489 0.000009879 -0.000004671 -0.000012745 -0.000008121 0.000003543 0.000001508 0.000006708 -0.000007054 0.000000138 0.000003012 0.000008927 -0.000001926 -0.000003219 0.000007399 -0.000010581 0.000003062 0.000002799 -0.000003283 -0.000000986 -0.000002731 -0.000000541 0.000001164 -0.000002622 -0.000005311 0.000002047 0.000004636 -0.000008480 0.000002941 0.000004413 -0.000009296 0.000003745 -0.000006102 -0.000000574 -0.000009605 341.66059999999976 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,9,18,24,16,8,7,19,10,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41ClOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s6;s7;s8;s9;s3s10;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000033176 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H16ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.66059999999976 0 1 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,9,18,24,16,8,7,19,10,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41ClOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s6;s7;s8;s9;s3s10;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26051.inp" -scrdir="/scratch/" chk=000033176-Freq.chk nprocshared=8 mem=31GB #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 000033176 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 35 16 16 16 16 14 12 12 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 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 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| 0.000140 0.000040 0.035257 0.009294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.068439e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2182.5861835410 290 676 290 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 0 0 0 341.66059999999976 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,9,18,24,16,8,7,19,10,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41ClOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s6;s7;s8;s9;s3s10;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.619494 0.000000 6.790162 7.956589 0.000000 12.161958 6.560883 7.586987 0.000000 10.108815 6.258687 6.153907 2.330519 0.000000 9.108544 5.016858 4.302256 3.678400 2.902730 0.000000 8.494426 3.731885 4.681243 4.466363 3.614303 1.410300 0.000000 7.158319 4.240937 3.749103 5.725779 4.477812 2.291920 1.430580 0.000000 8.341439 6.022793 2.968878 4.686382 3.508115 1.403632 2.300958 2.315706 0.000000 7.051646 5.677723 2.405493 5.825305 4.410729 2.285806 2.328602 1.465764 1.411907 0.000000 10.490747 5.543878 5.475225 2.393431 2.492696 1.451452 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10.836109 10.402477 1.099804 7.553949 5.861931 3.673463 6.592509 9.223613 9.759014 9.138414 4.462157 7.854064 10.757047 9.205697 11.767590 0.000000 11.029339 2.132447 8.856423 5.341243 5.487339 5.126629 4.214522 5.208918 6.387860 6.461942 5.123569 2.860786 5.143486 7.626777 7.827261 2.773436 4.096952 8.243393 5.146110 7.722357 9.509947 8.570615 10.213147 9.768328 1.108135 6.165922 4.533813 2.369645 6.136060 7.962690 8.476089 7.657042 4.505453 6.843132 10.061159 8.457529 11.218292 1.804447 0.000000 11.500099 2.133071 8.750569 5.769453 6.252606 5.125175 4.231084 5.233952 6.389507 6.479754 5.122516 2.872198 5.157434 7.628626 7.838837 2.781550 4.102583 8.404305 5.619154 8.154500 9.562301 9.097712 10.376222 10.144622 1.108224 6.018451 4.294577 2.379211 6.145919 7.746331 8.495422 7.854434 4.502294 7.421941 9.953552 9.170378 11.308870 1.804073 1.810961 0.000000 12.488339 7.098748 8.202223 0.995527 2.428031 4.442035 5.174422 6.377689 5.365708 6.464780 3.274073 5.217255 7.456515 5.456903 7.728823 6.485860 7.493617 8.715206 1.975153 8.512916 10.079194 9.706686 11.115960 10.924952 6.538054 3.604898 3.468451 4.554330 8.422287 5.669822 6.440964 4.727201 8.468725 7.552984 10.404301 9.791965 12.152527 7.436237 5.713110 6.377491 0.000000 C19H16ClNO4 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 0 0 0 0 341.66059999999976 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,9,18,24,16,8,7,19,10,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41ClOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s6;s7;s8;s9;s3s10;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2919361 0.1070785 0.0877169 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= 17391 NPrTT= 88982 LenC2= 14424 LenP2D= 45029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.00D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 276 276 276 276 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1547.41481667749 -1546.55054121729 0.864275460201 -1547.29382911053 -0.743287893240 -1547.46499728368 -0.171168173149 -1547.85324584085 -0.388248557168 -1547.85328231397 -0.000036473130 -1547.87201684377 -0.018734529795 -1547.87339076712 -0.001373923355 -1547.87348644615 -0.000095679025 -1547.87351317806 -0.000026731906 -1547.87352039346 -0.000007215403 -1547.87361182756 -0.000091434099 -1547.87360478140 0.000007046155 -1547.87361299063 -0.000008209227 -1547.87361297364 0.000000016996 -1547.87361310080 -0.000000127169 -1547.87361311345 -0.000000012647 -1547.87361311395 -0.000000000494 -1547.87361311402 -0.000000000078 -1547.87361311401 0.000000000018 -1547.87361311 20 1.541416400190e+03 -7.996205778823e+03 2.724329581979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826518. IVT= 275468 IEndB= 275468 NGot= 4160749568 MDV= 3270243991 LenX= 3270243991 LenY= 3270159450 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= 42195 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563360. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 7.52D+02 1.10D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 2.16D+02 3.57D+00. 123 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 9.12D-01 1.25D-01. 123 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 7.73D-04 3.08D-03. 99 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.64D-07 3.19D-05. 20 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 2.07D-11 3.96D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 3.91D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 614 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.351 3.283 254.502 -1.941 24.153 152.703 608.275 24.509 514.810 -5.790 82.691 291.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3674.100S Tue May 2 22:01:51 2017 -100.70451 -18.83999 -18.79782 -18.79658 -18.74041 -14.06942 -10.06775 -9.98642 -9.98314 -9.97329 -9.96962 -9.96019 -9.95655 -9.95129 -9.92382 -9.92320 -9.92272 -9.92218 -9.91896 -9.91717 -9.91480 -9.91035 -9.91030 -9.90359 -9.90334 -9.18353 -7.00922 -6.99569 -6.99517 -1.04672 -0.97214 -0.96914 -0.93415 -0.92624 -0.81269 -0.78680 -0.76525 -0.75785 -0.71233 -0.69969 -0.69231 -0.68237 -0.67161 -0.65973 -0.61926 -0.60708 -0.57738 -0.56527 -0.55896 -0.54587 -0.52160 -0.50638 -0.48883 -0.48750 -0.46112 -0.45770 -0.45335 -0.43973 -0.43443 -0.42738 -0.42078 -0.41802 -0.41306 -0.40250 -0.40137 -0.39198 -0.38960 -0.38233 -0.37619 -0.37151 -0.36785 -0.36221 -0.35913 -0.35819 -0.35545 -0.33746 -0.33401 -0.32269 -0.32037 -0.31731 -0.31337 -0.30579 -0.28896 -0.28588 -0.27153 -0.26944 -0.26197 -0.24278 -0.24129 -0.22429 -0.20601 -0.19548 -0.18040 -0.09241 -0.08087 -0.05488 -0.04843 -0.02418 -0.02065 -0.01466 0.01107 0.03764 0.04058 0.05649 0.07752 0.08424 0.09191 0.09452 0.10131 0.10795 0.11245 0.11403 0.12177 0.12880 0.13179 0.14060 0.14270 0.14746 0.14916 0.15420 0.16088 0.16324 0.16755 0.16978 0.17812 0.18419 0.18791 0.19498 0.20041 0.20807 0.21500 0.22035 0.22513 0.22784 0.23745 0.24588 0.25874 0.26169 0.27239 0.27816 0.28048 0.28584 0.28904 0.29100 0.29954 0.30466 0.30678 0.30973 0.31295 0.31507 0.32057 0.32706 0.33211 0.33737 0.34358 0.34879 0.35713 0.36159 0.36287 0.36800 0.37545 0.38418 0.38705 0.38726 0.39177 0.39472 0.40346 0.40926 0.41403 0.41914 0.42381 0.43438 0.43783 0.44760 0.45136 0.46408 0.46745 0.47224 0.47740 0.48779 0.49817 0.50463 0.51004 0.51638 0.52804 0.54081 0.54933 0.56240 0.56930 0.58082 0.58715 0.60153 0.61409 0.61538 0.61675 0.62595 0.63352 0.63740 0.64259 0.65903 0.68819 0.69239 0.69888 0.71903 0.73428 0.74072 0.75193 0.76185 0.76982 0.78090 0.78574 0.80271 0.81801 0.82092 0.82825 0.84217 0.84979 0.85553 0.86866 0.88762 0.89910 0.91426 0.92208 0.92234 0.95383 0.96654 0.98452 0.99192 0.99293 1.01143 1.02342 1.03542 1.04640 1.04755 1.06679 1.08099 1.08445 1.08887 1.09683 1.12500 1.13519 1.14573 1.16125 1.16531 1.19134 1.20096 1.21035 1.23069 1.23793 1.26057 1.27787 1.34573 1.35215 1.37099 1.45839 1.46456 1.53767 1.55867 1.66678 1.69468 1.80724 5.87362 5.90525 5.90921 8.80469 22.26430 22.34238 22.39532 22.48918 22.50688 22.53082 22.55512 22.56100 22.57887 22.60222 22.60512 22.63878 22.65572 22.68762 22.70094 22.73100 22.76684 22.77343 22.80862 31.52540 41.41982 41.50018 41.55963 41.56519 217.70625 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 38 39 40 41 Cl O O O O N C C 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 -0.053092 -0.262137 -0.252906 -0.412318 -0.199201 -0.222872 0.263505 0.131909 0.237351 0.087604 -0.511708 -0.532530 -0.323529 -0.806099 -0.029489 0.327121 -0.389279 0.314031 0.201207 -0.361172 -0.363146 -0.222718 -0.216057 -0.115277 -0.536221 0.286569 0.278283 0.247739 0.257620 0.232266 0.306605 0.237685 0.252415 0.281763 0.275799 0.259564 0.257526 0.248706 0.219042 0.217592 0.387847 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 21 22 23 24 25 Cl O O O O N C C C C C C C C C C C C C C C C C C C -0.053092 -0.262137 -0.252906 -0.024472 -0.199201 -0.222872 0.263505 0.131909 0.237351 0.087604 0.053144 -0.284790 -0.065909 -0.029544 -0.029489 0.327121 -0.136864 0.314031 0.201207 -0.079409 -0.087347 0.036846 0.041469 -0.115277 0.149120 0.00000 -2.91349239e+00 1.15335459e-01 2.66141203e-01 3.50351081e+02 3.28311367e+00 2.54501565e+02 -1.94139318e+00 2.41533998e+01 1.52702725e+02 -2.8801 -1.1182 0.0012 0.0013 0.0018 4.0219 20.4574 25.4809 26.6339 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4264 25.4628 26.5700 33.5746 49.4976 59.8139 76.5404 101.2410 108.8241 133.5131 144.6475 152.5750 178.7333 187.7953 197.2925 218.7087 250.7969 261.0636 280.6730 288.9802 302.6452 326.7912 345.7171 383.1999 390.5427 404.3350 412.1403 437.2880 451.5066 468.2350 477.6952 492.0498 538.5711 550.9580 586.1309 594.2324 622.4115 623.0083 638.1880 640.0990 680.3564 695.4314 714.9458 730.8997 741.1824 768.1769 811.4044 824.6187 827.6441 836.4945 843.0036 853.1828 905.2246 912.3346 957.1649 965.7860 976.1696 977.9461 998.0703 1001.8128 1025.7515 1039.5191 1045.0146 1069.1346 1076.9810 1107.2963 1113.1582 1134.0115 1148.1053 1158.9588 1181.6205 1202.7844 1213.8669 1252.5249 1260.1615 1279.3235 1292.4142 1315.8244 1353.5449 1366.5647 1373.0353 1391.4922 1393.8567 1406.3994 1409.0517 1433.6800 1439.2649 1455.9313 1466.1312 1466.8501 1471.3701 1475.9998 1483.8710 1486.9766 1515.4668 1545.6245 1578.4716 1582.6862 1592.6895 1631.0900 1687.2529 2953.1800 2968.0764 3022.7566 3038.7795 3039.8685 3078.9904 3120.2938 3124.3473 3152.4179 3154.5743 3156.9223 3157.7223 3172.3214 3176.0402 3177.8981 3518.2457 9.5188 7.7509 9.0000 8.1716 3.7142 5.5989 5.7151 6.0291 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