Gaussian 09 GINC-KIMIK2080 CBGUSER 000264055 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.20899999999983 0 1 AuxInfo=1/0/N:10,12,18,16,7,17,9,8,11,13,6,14,15,5,2,3,4,1/E:(16,17)/CRV:3.3,4.3,6.3,10.3,12.3,13.3,16.1,17.1/rA:35SOO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s5;s7;s5;s9s10;s8;s11s13;s1s14;s13;s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24224.inp" -scrdir="/scratch/" chk=000264055.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264055 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 32 16 16 16 14 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 31.9720718 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 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 0 0 0 0 2 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 (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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 2 3 4 15 35 6 9 11 7 8 19 10 20 21 13 22 23 12 24 25 12 26 27 14 28 29 30 31 14 16 15 17 18 32 18 33 34 1.6929 1.4388 1.4428 1.7109 0.9678 1.5035 1.5043 1.5023 1.5439 1.5457 1.1205 1.5317 1.1048 1.1089 1.4978 1.1146 1.1065 1.5351 1.1131 1.1124 1.5321 1.1065 1.1059 1.5048 1.1236 1.1259 1.1089 1.1053 1.4139 1.3972 1.4038 1.4048 1.4018 1.0913 1.3907 1.0971 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 9 5 5 5 7 7 8 6 6 6 10 10 20 6 6 6 13 13 22 5 5 5 12 12 24 7 7 7 12 12 26 5 5 5 14 14 28 9 9 9 10 10 30 8 8 14 11 11 13 1 1 14 13 13 18 15 15 18 16 16 17 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 15 4 15 15 35 9 11 11 7 8 19 8 19 19 10 20 21 20 21 21 13 22 23 22 23 23 12 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 14 16 16 13 15 15 14 17 17 18 32 32 18 33 33 17 34 34 105.0689 103.6468 101.1872 120.4332 111.6219 112.3184 116.0268 112.0376 111.7962 108.1635 110.3007 107.2521 111.701 109.2454 109.0159 109.2819 111.4183 109.5703 109.6072 110.4234 109.2429 106.4508 111.7148 109.2271 109.6668 108.4852 111.3563 106.213 110.6169 107.2469 112.6333 109.4326 109.8013 106.9738 109.4666 110.4639 110.1377 110.3596 110.3082 106.0637 115.3848 112.5047 104.8931 108.6247 108.8252 106.098 110.6637 109.5211 109.6438 109.8036 110.725 106.3874 119.6844 120.3022 120.001 121.3111 119.7354 118.9513 121.9805 117.5075 120.5103 120.6113 119.958 119.4305 120.2424 119.9118 119.8457 119.6706 119.9816 120.3478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 3 4 15 2 2 3 3 4 4 9 9 9 11 11 11 6 6 6 11 11 11 6 6 6 9 9 9 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 6 6 22 22 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 28 28 29 29 8 8 16 16 8 8 14 14 11 11 13 13 1 1 14 14 13 13 32 32 15 15 33 33 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 15 15 15 15 15 15 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 35 35 35 14 17 14 17 14 17 7 8 19 7 8 19 12 24 25 12 24 25 14 28 29 14 28 29 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 12 26 27 12 26 27 12 26 27 14 16 14 16 14 16 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 13 15 13 15 13 15 11 15 11 15 18 32 18 32 1 17 1 17 18 33 18 33 17 34 17 34 16 34 16 34 101.7345 -25.5073 -142.0185 -64.4036 116.0529 46.9097 -132.6338 -174.3517 6.1047 56.1157 174.9894 -65.2922 177.7212 -63.4051 56.3132 -57.2955 -176.5699 66.0027 179.0363 59.7619 -57.6655 37.727 -87.6695 157.4481 161.5407 36.1441 -78.7383 -55.9112 -178.4093 65.123 -173.5623 63.9396 -52.5281 67.0792 -55.4189 -171.8866 57.852 -62.17 -178.1891 177.4042 57.3822 -58.6369 -63.4021 176.5759 60.5569 56.4493 -65.2702 177.8954 178.4555 56.7359 -60.0985 -64.7974 173.483 56.6486 -27.5646 153.7145 92.8921 -85.8288 -150.5679 30.7113 57.5249 -63.6656 179.9506 175.4709 54.2804 -62.1034 -67.3968 171.4127 55.0289 -57.0156 64.0075 -178.8079 64.7667 -174.2102 -57.0256 -178.3588 -57.3356 59.849 -5.4867 175.0637 121.886 -57.5636 -123.0243 57.5261 0.8826 -179.6636 179.6073 -0.9389 178.7802 -1.0343 0.0634 -179.7511 1.3357 -179.1342 -178.1268 1.4032 178.5562 -1.4376 -0.9944 179.0118 0.3625 -179.6076 -179.822 0.2079 0.0994 -179.9306 -179.9068 0.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53729 LenC2= 9694 LenP2D= 31488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.50D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00208 0.00467 0.00510 0.00602 0.00867 0.01160 0.01331 0.01570 0.01605 0.01884 0.02051 0.02056 0.02093 0.02114 0.02125 0.02147 0.02940 0.03189 0.03927 0.03947 0.04386 0.04511 0.04755 0.04869 0.05046 0.05507 0.05699 0.05933 0.06029 0.06571 0.06890 0.07759 0.07847 0.08272 0.08645 0.09312 0.09580 0.10083 0.10286 0.10499 0.10840 0.11357 0.11986 0.12949 0.14753 0.14921 0.15408 0.15923 0.15958 0.16008 0.16426 0.16737 0.17890 0.19607 0.19980 0.21261 0.22299 0.23557 0.23822 0.24563 0.25235 0.25645 0.27025 0.27141 0.27658 0.28409 0.28779 0.29844 0.30653 0.31152 0.31240 0.31385 0.31588 0.32057 0.32146 0.32312 0.32445 0.32720 0.32763 0.32961 0.33024 0.33084 0.33129 0.33188 0.33536 0.34023 0.34670 0.34956 0.35397 0.39791 0.41626 0.43970 0.45517 0.45976 0.47040 0.53567 0.69051 0.98436 RFO step: Lambda=-5.12362082D-08. 1 2 0.00057789 0.00000051 0.00000081 0.00000063 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 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 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 D106 D107 D108 3.52852 3.06191 3.05828 3.56981 1.89255 2.81485 2.81356 2.80236 2.92168 2.91634 2.12452 2.91380 2.09285 2.09519 2.86725 2.09504 2.09244 2.90461 2.09090 2.12210 2.91703 2.09687 2.09040 2.87127 2.11863 2.08972 2.09218 2.09099 2.69053 2.67868 2.66813 2.65065 2.66370 2.07222 2.66773 2.06776 2.06792 1.87704 1.90376 1.68126 2.07562 1.97036 1.91283 1.86836 1.98309 1.95955 1.89299 1.93960 1.89324 1.92290 1.91131 1.89177 1.90481 1.96427 1.89593 1.88911 1.93697 1.89997 1.87492 1.98911 1.87897 1.91139 1.89522 1.91748 1.86735 1.95986 1.87965 1.93007 1.92813 1.89707 1.86695 1.90481 1.91985 1.92490 1.91148 1.93507 1.86754 1.98664 1.94286 1.88816 1.87909 1.91160 1.85067 1.91825 1.90864 1.90558 1.91387 1.93765 1.87928 2.08794 2.10221 2.09283 2.10943 2.14991 2.02353 2.10584 1.98609 2.19095 2.12662 2.07138 2.08519 2.04627 2.10236 2.13454 2.08611 2.10518 2.09190 1.08950 -1.18374 3.12211 -1.22584 1.94110 0.73054 -2.38570 3.08749 -0.02876 0.90615 3.00821 -1.19095 3.06244 -1.11868 0.96535 -0.95993 -3.08651 1.16241 3.13110 1.00453 -1.02975 0.83388 -1.29362 2.96286 3.03976 0.91226 -1.11445 -0.92194 -3.07395 1.17859 -3.01328 1.11789 -0.91275 1.19351 -0.95850 -2.98914 0.85219 -1.25100 3.00781 2.97172 0.86853 -1.15584 -1.24315 2.93684 0.91247 0.96888 -1.12860 3.09869 3.09782 1.00034 -1.05556 -1.12538 3.06032 1.00442 -0.33854 2.82505 1.75553 -1.36406 -2.49086 0.67274 0.99156 -1.11028 3.12081 3.09026 0.98843 -1.06367 -1.14953 3.03183 0.97972 -0.98544 1.11322 -3.09550 1.11718 -3.06735 -0.99288 -3.10910 -1.01044 1.06403 -0.28190 2.88768 1.88050 -1.23310 -2.39786 0.77172 0.04464 -3.12300 -3.11884 -0.00329 3.11531 -0.02653 -0.00421 3.13713 0.01346 3.12655 -3.10141 0.01168 3.10300 -0.03361 -0.01180 3.13478 0.00421 -3.13839 -3.13712 0.00346 0.00335 -3.13723 3.13987 -0.00072 0.00008 -0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00005 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00004 0.00004 -0.00006 -0.00001 -0.00010 0.00011 -0.00009 -0.00004 0.00006 0.00006 -0.00003 0.00004 -0.00004 0.00001 0.00003 0.00006 -0.00005 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00011 -0.00016 -0.00023 0.00096 0.00112 0.00088 0.00104 0.00087 0.00103 0.00015 0.00013 0.00020 0.00018 0.00016 0.00024 -0.00020 -0.00017 -0.00021 -0.00023 -0.00019 -0.00024 -0.00030 -0.00034 -0.00045 -0.00039 -0.00042 -0.00054 -0.00021 -0.00016 -0.00013 -0.00018 -0.00013 -0.00010 -0.00034 -0.00029 -0.00027 0.00018 0.00015 0.00012 0.00005 0.00003 0.00000 0.00020 0.00018 0.00015 0.00013 0.00005 -0.00001 0.00012 0.00004 -0.00002 0.00013 0.00005 -0.00001 -0.00034 -0.00028 -0.00028 -0.00022 -0.00031 -0.00025 0.00010 0.00010 0.00004 0.00021 0.00022 0.00015 0.00003 0.00003 -0.00003 0.00002 -0.00005 0.00002 0.00009 0.00003 0.00010 0.00010 0.00003 0.00010 0.00011 0.00047 0.00017 0.00052 0.00024 0.00059 0.00021 -0.00012 0.00015 -0.00018 0.00012 0.00000 0.00018 0.00006 -0.00014 -0.00032 0.00019 0.00001 -0.00001 -0.00021 0.00016 -0.00004 -0.00001 -0.00012 0.00012 0.00000 -0.00015 -0.00004 0.00004 0.00016 0.00027 -0.00014 -0.00003 -0.00013 0.00002 0.00002 0.00011 0.00004 -0.00001 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00004 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00006 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00003 -0.00016 0.00032 0.00010 -0.00036 0.00012 -0.00018 -0.00008 -0.00003 0.00009 -0.00006 0.00000 -0.00012 0.00004 0.00005 0.00009 0.00001 -0.00002 0.00000 -0.00005 0.00006 0.00000 0.00003 -0.00003 0.00004 -0.00004 -0.00002 0.00002 0.00007 0.00010 0.00006 -0.00013 -0.00008 -0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00008 0.00003 0.00004 -0.00002 -0.00001 -0.00009 -0.00004 0.00012 -0.00006 -0.00004 0.00005 0.00004 -0.00003 0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00242 0.00238 0.00216 0.00146 0.00173 0.00155 0.00182 0.00147 0.00173 0.00004 0.00005 0.00010 0.00008 0.00009 0.00013 -0.00005 -0.00001 -0.00007 -0.00003 0.00002 -0.00004 0.00005 0.00015 0.00003 0.00000 0.00009 -0.00003 -0.00013 -0.00007 -0.00005 -0.00012 -0.00005 -0.00004 -0.00028 -0.00021 -0.00020 0.00011 0.00016 0.00013 0.00006 0.00011 0.00009 0.00019 0.00025 0.00022 0.00012 0.00007 0.00001 0.00008 0.00002 -0.00004 0.00008 0.00002 -0.00004 -0.00036 -0.00023 -0.00041 -0.00028 -0.00042 -0.00029 0.00003 0.00004 -0.00001 0.00013 0.00014 0.00008 -0.00003 -0.00002 -0.00008 -0.00001 -0.00008 -0.00001 0.00003 -0.00003 0.00003 0.00005 -0.00001 0.00005 -0.00034 0.00009 -0.00040 0.00003 -0.00032 0.00010 0.00048 0.00009 0.00036 -0.00004 -0.00005 -0.00014 0.00008 -0.00001 -0.00017 -0.00047 0.00024 -0.00006 -0.00017 -0.00040 0.00012 -0.00011 -0.00002 -0.00012 0.00007 -0.00003 -0.00007 0.00003 0.00016 0.00026 3.52879 3.06177 3.05825 3.56968 1.89257 2.81487 2.81367 2.80240 2.92167 2.91637 2.12451 2.91384 2.09284 2.09519 2.86725 2.09504 2.09242 2.90458 2.09089 2.12212 2.91700 2.09689 2.09039 2.87130 2.11864 2.08970 2.09218 2.09100 2.69052 2.67869 2.66809 2.65072 2.66373 2.07222 2.66769 2.06777 2.06792 1.87707 1.90360 1.68157 2.07572 1.97000 1.91295 1.86818 1.98301 1.95952 1.89308 1.93954 1.89324 1.92278 1.91134 1.89182 1.90491 1.96428 1.89591 1.88911 1.93692 1.90002 1.87492 1.98914 1.87895 1.91142 1.89518 1.91747 1.86737 1.95993 1.87975 1.93013 1.92800 1.89698 1.86692 1.90479 1.91988 1.92490 1.91152 1.93499 1.86757 1.98668 1.94284 1.88814 1.87900 1.91157 1.85079 1.91818 1.90860 1.90563 1.91392 1.93762 1.87933 2.08791 2.10222 2.09284 2.10940 2.14992 2.02354 2.10583 1.98611 2.19092 2.12661 2.07139 2.08519 2.04630 2.10232 2.13455 2.08609 2.10518 2.09191 1.09192 -1.18136 3.12428 -1.22438 1.94283 0.73209 -2.38389 3.08895 -0.02702 0.90619 3.00826 -1.19085 3.06252 -1.11860 0.96548 -0.95998 -3.08651 1.16234 3.13108 1.00454 -1.02979 0.83394 -1.29347 2.96288 3.03976 0.91236 -1.11448 -0.92207 -3.07402 1.17854 -3.01340 1.11784 -0.91279 1.19323 -0.95871 -2.98934 0.85229 -1.25084 3.00795 2.97178 0.86865 -1.15575 -1.24296 2.93709 0.91269 0.96901 -1.12853 3.09869 3.09789 1.00036 -1.05560 -1.12530 3.06035 1.00438 -0.33890 2.82482 1.75512 -1.36434 -2.49128 0.67245 0.99159 -1.11023 3.12080 3.09039 0.98857 -1.06359 -1.14956 3.03180 0.97965 -0.98546 1.11314 -3.09552 1.11721 -3.06738 -0.99285 -3.10905 -1.01045 1.06407 -0.28223 2.88777 1.88011 -1.23307 -2.39818 0.77182 0.04512 -3.12291 -3.11848 -0.00333 3.11526 -0.02667 -0.00413 3.13712 0.01330 3.12609 -3.10117 0.01162 3.10283 -0.03401 -0.01168 3.13467 0.00419 -3.13851 -3.13706 0.00343 0.00329 -3.13720 3.14003 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000010 0.004556 0.000578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.288092e-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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 2 3 4 15 35 6 9 11 7 8 19 10 20 21 13 22 23 12 24 25 12 26 27 14 28 29 30 31 14 16 15 17 18 32 18 33 34 1.8672 1.6203 1.6184 1.8891 1.0015 1.4896 1.4889 1.4829 1.5461 1.5433 1.1242 1.5419 1.1075 1.1087 1.5173 1.1086 1.1073 1.5371 1.1065 1.123 1.5436 1.1096 1.1062 1.5194 1.1211 1.1058 1.1071 1.1065 1.4238 1.4175 1.4119 1.4027 1.4096 1.0966 1.4117 1.0942 1.0943 -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|-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 2 2 2 3 3 4 1 6 6 9 5 5 5 7 7 8 6 6 6 10 10 20 6 6 6 13 13 22 5 5 5 12 12 24 7 7 7 12 12 26 5 5 5 14 14 28 9 9 9 10 10 30 8 8 14 11 11 13 1 1 14 13 13 18 15 15 18 16 16 17 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 15 4 15 15 35 9 11 11 7 8 19 8 19 19 10 20 21 20 21 21 13 22 23 22 23 23 12 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 14 16 16 13 15 15 14 17 17 18 32 32 18 33 33 17 34 34 107.5465 109.0773 96.3289 118.9245 112.8933 109.5972 107.0491 113.6226 112.2737 108.4602 111.1307 108.4745 110.1738 109.5099 108.3904 109.1377 112.5443 108.6287 108.2379 110.9804 108.8601 107.425 113.9675 107.6572 109.5144 108.5881 109.8638 106.9915 112.2916 107.6959 110.585 110.4737 108.694 106.9682 109.1374 109.9994 110.2887 109.5195 110.8714 107.002 113.8261 111.3175 108.1834 107.6638 109.5268 106.0355 109.9075 109.3568 109.1816 109.6569 111.019 107.675 119.63 120.4477 119.9102 120.8614 123.1806 115.94 120.6558 113.7944 125.532 121.8461 118.6811 119.4727 117.2429 120.4563 122.3002 119.5251 120.618 119.8568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 3 4 15 2 2 3 3 4 4 9 9 9 11 11 11 6 6 6 11 11 11 6 6 6 9 9 9 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 6 6 22 22 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 28 28 29 29 8 8 16 16 8 8 14 14 11 11 13 13 1 1 14 14 13 13 32 32 15 15 33 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 15 15 15 15 15 15 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 35 35 35 14 17 14 17 14 17 7 8 19 7 8 19 12 24 25 12 24 25 14 28 29 14 28 29 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 12 26 27 12 26 27 12 26 27 14 16 14 16 14 16 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 13 15 13 15 13 15 11 15 11 15 18 32 18 32 1 17 1 17 18 33 18 33 17 34 17 34 16 34 16 62.424 -67.8233 178.8838 -70.2354 111.217 41.8569 -136.6907 176.9 -1.6476 51.9186 172.3577 -68.2362 175.465 -64.0959 55.3102 -54.9999 -176.8437 66.601 179.3989 57.555 -59.0003 47.7779 -74.1188 169.7591 174.1653 52.2687 -63.8534 -52.8232 -176.1245 67.5285 -172.6484 64.0504 -52.2967 68.3832 -54.918 -171.2651 48.8267 -71.6771 172.335 170.2672 49.7634 -66.2245 -71.2274 168.2688 52.2809 55.5129 -64.6638 177.5416 177.4919 57.3152 -60.4794 -64.4796 175.3436 57.549 -19.397 161.8637 100.5842 -78.155 -142.7158 38.5449 56.8119 -63.6141 178.8092 177.0589 56.6329 -60.9438 -65.8632 173.7108 56.134 -56.4617 63.7826 -177.3593 64.0097 -175.7459 -56.8879 -178.1382 -57.8938 60.9642 -16.1514 165.4521 107.7449 -70.6515 -137.3872 44.2164 2.5577 -178.9348 -178.6962 -0.1887 178.4943 -1.5202 -0.2415 179.7441 0.7714 179.1383 -177.6979 0.669 177.7887 -1.9258 -0.676 179.6095 0.2415 -179.8165 -179.744 0.1981 0.1922 -179.7503 179.9011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.20899999999983 AuxInfo=1/0/N:10,12,18,16,7,17,9,8,11,13,6,14,15,5,2,3,4,1/E:(16,17)/CRV:3.3,4.3,6.3,10.3,12.3,13.3,16.1,17.1/rA:35SOO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s5;s7;s5;s9s10;s8;s11s13;s1s14;s13;s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.692884 0.000000 1.438769 2.490455 0.000000 1.442806 2.469837 2.500946 0.000000 4.559630 4.428214 4.373653 5.966856 0.000000 5.317655 5.526217 5.167475 6.652629 1.503496 0.000000 6.807446 6.859023 6.597385 8.163105 2.501003 1.543946 0.000000 5.244819 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5.177015 3.001710 2.531318 6.932894 6.699076 6.913865 7.347146 5.272961 5.479696 7.074983 8.101199 0.000000 2.830884 3.880069 4.208369 2.447349 5.967683 6.261828 7.731887 5.463908 7.157140 8.724625 4.751394 8.467273 3.946875 3.477613 2.172716 3.445325 1.094211 2.200233 6.326301 8.135811 7.882388 5.896381 5.938515 7.185059 7.307812 8.867543 9.729792 5.011712 4.861101 8.607164 9.317051 4.355481 0.000000 4.943783 5.749943 6.127057 4.961668 6.238657 5.994267 7.244895 4.727879 7.661385 8.548397 5.484934 8.674486 3.460487 3.965695 3.402276 2.180728 2.174512 1.094295 6.137050 7.363875 7.296518 5.050892 4.812921 7.981236 7.914509 8.768288 9.415599 5.909988 5.954146 8.738946 9.677146 2.506465 2.541289 0.000000 2.363472 1.001492 2.992140 3.063583 5.265125 6.503435 7.745151 6.585731 5.666254 8.055751 4.109824 7.032215 5.588819 4.284324 3.694493 6.221115 4.587267 5.816618 6.796328 8.636031 7.792205 6.770779 7.575222 4.984743 5.953293 8.314694 9.025785 4.419794 3.185187 7.046763 7.502923 7.275129 4.591929 6.643563 0.000000 0.6577008 0.2460928 0.1908614 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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53729 LenC2= 9621 LenP2D= 31084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.68D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1182.11058486261 -1182.32664787255 -0.216063009934 -1182.55623076769 -0.229582895146 -1181.00264224702 1.553588520671 -1182.55603615080 -1.553393903779 -1182.69372739013 -0.137691239335 -1182.72356635065 -0.029838960511 -1182.72910777429 -0.005541423639 -1182.72957824455 -0.000470470261 -1182.72959552624 -0.000017281696 -1182.72960014530 -0.000004619055 -1182.72955525305 0.000044892247 -1182.72955548549 -0.000000232440 -1182.72955545191 0.000000033579 -1182.72955562900 -0.000000177091 -1182.72955564325 -0.000000014246 -1182.72955564382 -0.000000000568 -1182.72955564404 -0.000000000224 -1182.72955564403 0.000000000011 -1182.72955564 19 1.179590618258e+03 -5.871784070113e+03 1.961355866207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.79487241e-01 1.30351563e+00 4.41390862e-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 16 8 8 8 7 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 -0.047305238 0.045832539 0.079737209 -0.038616990 -0.004406212 0.049134204 -0.091984813 -0.104123304 -0.132433011 0.191525981 0.011707175 -0.009798887 0.000576464 -0.000029358 -0.016853254 -0.002069405 0.003458252 0.012912156 0.000130570 0.001092720 -0.001343591 -0.008482417 -0.001634157 0.001710084 0.002076564 0.000552741 0.015201796 -0.007878189 0.001301048 -0.000000511 -0.011234589 -0.014411072 0.013300372 -0.001981994 -0.005943576 0.002235678 -0.002181695 -0.001308818 0.001040776 -0.009931823 -0.005942605 -0.001243601 -0.020134672 0.066267246 0.007727784 0.006227033 0.006644973 -0.000618138 0.019208988 -0.009114064 -0.001585107 -0.000795149 0.010440485 0.000219384 0.000084781 -0.000746199 -0.000282668 0.001107420 0.001834930 -0.002021581 0.002328081 -0.001371501 0.000091845 -0.002356871 -0.002908059 -0.003840652 0.001680788 0.000152488 -0.001438688 0.000150916 0.002703429 -0.002669361 0.001784021 0.001887295 -0.004474793 0.001819472 -0.000626094 -0.001748697 -0.000937297 0.000150427 0.000404657 -0.003416947 0.003743220 0.003497868 0.000271355 0.004143044 -0.010143853 0.001519034 0.001064818 -0.000892011 0.000215493 -0.001509662 -0.001403755 -0.002336941 0.002569338 0.000047288 -0.001103351 -0.001319739 0.000142897 0.003160171 0.002110000 -0.000325941 0.018881250 -0.012261749 0.005714102 0.191525981 0.030278467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1182.81093683114 -1182.81096284477 -0.000026013632 -1182.81096089017 0.000001954603 -1182.81113534675 -0.000174456585 -1182.81113557703 -0.000000230279 -1182.81113521077 0.000000366259 -1182.81113564145 -0.000000430682 -1182.81113570110 -0.000000059652 -1182.81113570311 -0.000000002008 -1182.81113570331 -0.000000000194 -1182.81113570343 -0.000000000121 -1182.81113570341 0.000000000019 -1182.81113570 12 1.177921922552e+03 -5.781874592616e+03 1.917759606291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.319134 -18.802993 -18.784587 -18.783592 -13.995905 -9.970919 -9.950444 -9.939638 -9.937492 -9.935521 -9.931993 -9.931742 -9.929464 -9.920076 -9.911579 -9.898162 -9.896835 -9.894541 -7.909608 -5.929198 -5.928354 -5.926660 -1.002508 -0.918391 -0.898966 -0.857822 -0.813979 -0.742642 -0.735994 -0.718739 -0.696067 -0.660336 -0.638730 -0.610461 -0.578361 -0.568757 -0.548995 -0.520325 -0.496967 -0.488930 -0.476018 -0.458081 -0.444498 -0.433182 -0.420829 -0.414499 -0.409915 -0.402524 -0.397667 -0.393264 -0.373974 -0.370582 -0.365396 -0.355091 -0.353206 -0.343128 -0.333307 -0.325771 -0.323376 -0.305513 -0.288889 -0.285660 -0.277962 -0.275976 -0.271962 -0.263832 -0.259285 -0.251175 -0.246638 -0.237965 -0.172464 -0.121432 -0.086131 -0.058450 -0.041813 -0.004267 0.010964 0.047489 0.069178 0.075916 0.084069 0.089769 0.093434 0.103975 0.113363 0.117436 0.119126 0.125850 0.137118 0.140447 0.149479 0.159028 0.165697 0.170128 0.173006 0.183849 0.189437 0.191582 0.199035 0.200809 0.205707 0.210615 0.217158 0.227743 0.231095 0.235850 0.251585 0.258072 0.264110 0.276310 0.292415 0.295277 0.297807 0.312389 0.319051 0.324170 0.328925 0.339271 0.349233 0.350040 0.358202 0.362668 0.367188 0.369336 0.381251 0.387604 0.398089 0.410243 0.415457 0.417419 0.430763 0.433849 0.448450 0.456616 0.464638 0.473630 0.495650 0.496221 0.510343 0.525091 0.529317 0.535247 0.549199 0.562351 0.578513 0.588672 0.595693 0.602253 0.623526 0.634769 0.639761 0.649404 0.678472 0.722303 0.728612 0.736180 0.760125 0.771176 0.784517 0.785819 0.816503 0.823609 0.839038 0.848874 0.860246 0.876742 0.884524 0.895447 0.938678 0.946609 0.964000 0.972980 0.981752 0.989199 1.008770 1.016851 1.045058 1.059087 1.066666 1.083853 1.121658 1.127451 1.146574 1.152586 1.165695 1.175862 1.190333 1.202952 1.233803 1.235962 1.257530 1.333482 1.373633 1.411951 1.419678 1.431997 1.469728 1.514548 1.612241 1.636836 5.019634 5.058590 5.104322 7.351088 22.312191 22.503744 22.538773 22.571072 22.579886 22.601441 22.637519 22.658920 22.672911 22.675937 22.697888 22.711598 22.783278 31.567068 41.357007 41.410339 41.454281 191.587178 121.098276 29.119357 29.118163 29.118493 22.048636 15.952004 15.953282 15.954060 15.954034 15.959053 15.955888 15.955385 15.954301 15.958040 15.955206 15.956964 15.958000 15.957439 18.408064 17.470709 17.476475 17.477234 2.581315 2.773695 2.869888 1.640559 1.565307 1.616253 1.439178 1.677175 1.566844 1.932511 2.032802 1.545166 1.511975 1.422400 1.811129 1.530875 1.142312 1.574518 1.947849 1.485349 1.611447 1.175668 1.624104 1.378959 1.686348 1.223616 1.274004 1.297548 1.627172 1.624741 1.093282 1.317481 1.495139 1.380905 1.232175 1.228086 1.452913 1.153463 1.206970 2.022696 1.660237 2.016366 1.584091 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2.785801 2.897018 2.738297 2.729684 2.752096 2.745156 2.710866 3.013818 2.758733 2.841539 2.764457 2.876672 2.970551 2.926195 3.010820 4.385923 2.975138 4.460590 3.161972 2.977253 3.058651 3.134635 4.738309 3.841271 13.806876 13.880471 13.877461 29.725724 57.407745 57.412582 57.410856 57.409714 57.414933 57.400106 57.405455 57.402924 57.390668 57.369515 57.392771 57.392909 57.387988 80.071541 105.860161 105.855184 105.852014 495.373458 1.177921922552D+03 PT4345.100S Tue Mar 6 03:21:56 2018 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 S O O O N 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 1.122669 -0.633105 -0.516901 -0.556281 -0.126763 -0.040292 -0.424527 -0.612303 -0.368014 -0.425990 -0.509789 -0.400039 0.380109 0.303180 -0.291989 -0.426610 -0.294650 -0.224573 0.217257 0.198033 0.204822 0.246699 0.216353 0.215302 0.187974 0.198765 0.216035 0.254964 0.298525 0.207113 0.197406 0.251226 0.286436 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-0.00223 0.00069 0.00298 0.00045 -0.00001 0.00224 -0.06862 -0.00987 -0.02044 -0.01293 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74109 1.22730 0.97863 1.00424 1.15807 0.58402 1.79667 1.79801 1.79484 0.20810 0.20916 0.20999 0.70601 0.70962 0.66169 0.31706 0.49696 0.44692 1.13265 0.85920 0.96418 0.96036 1.26157 1.07033 1.00580 0.54425 0.35375 0.41539 1.13288 0.85887 0.98261 1.01578 1.15044 1.09522 1.01104 0.44327 0.43094 0.37958 1.13288 0.85885 0.98436 1.01078 0.82630 1.22673 1.20492 0.28516 0.49164 0.48399 1.15942 0.83080 0.82900 0.79514 0.88937 0.90978 1.20370 0.06637 0.06215 0.36755 1.17437 0.81409 0.72857 0.55826 0.88312 0.81168 0.88923 0.02348 -0.00582 0.16740 1.17428 0.81417 0.72293 0.63320 0.85635 0.89005 0.91729 0.07552 0.14155 0.18669 1.17424 0.81406 0.72227 0.67542 0.86093 0.90067 0.92599 0.10352 0.18888 0.21462 1.17434 0.81418 0.73143 0.62724 0.86848 0.83485 0.92426 0.04846 0.11728 0.21548 1.17429 0.81424 0.72200 0.63015 0.89901 0.85750 0.90155 0.18358 0.06586 0.17203 1.17426 0.81407 0.72666 0.66935 0.80852 0.90475 0.94901 0.05840 0.14485 0.22880 1.17428 0.81422 0.72322 0.62718 0.86397 0.89185 0.90790 0.08337 0.13636 0.17911 1.17440 0.81379 0.75493 0.43847 0.91566 0.90469 0.75939 -0.07225 -0.21199 0.20654 1.17437 0.81371 0.75538 0.42336 0.90110 0.92277 0.76254 -0.17423 -0.06794 0.17469 1.17443 0.81370 0.74382 0.67247 0.92580 0.77706 0.87074 0.00100 -0.00623 0.26564 1.17439 0.81399 0.75453 0.55634 0.92304 0.93871 0.74901 0.06865 0.17494 0.23842 1.17437 0.81403 0.75431 0.56019 0.96413 0.90253 0.75351 0.18121 -0.03121 0.21609 1.17440 0.81413 0.75426 0.53972 0.92744 0.92296 0.75933 0.02897 0.07485 0.23919 0.51232 0.27908 0.51399 0.28905 0.51194 0.28871 0.50789 0.25062 0.51134 0.27166 0.51644 0.26623 0.51035 0.31388 0.51308 0.29172 0.51513 0.26802 0.50368 0.26029 0.50920 0.21621 0.51223 0.28050 0.51361 0.28808 0.51513 0.24011 0.50548 0.19579 0.51397 0.24097 0.47454 0.14580 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 S O O O N 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 0.951630 -0.567496 -0.500621 -0.505602 -0.113290 -0.044395 -0.412035 -0.580599 -0.356011 -0.420210 -0.478665 -0.401458 0.316370 0.314250 -0.238420 -0.392020 -0.289155 -0.235244 0.208600 0.196962 0.199350 0.241499 0.217000 0.217328 0.175767 0.195196 0.216849 0.236033 0.274586 0.207277 0.198309 0.244765 0.298732 0.245058 0.379660 0.00000 -1.49987077e+00 1.17557599e+00 2.62715387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8123 2.9880 0.6678 4.8895 -119.7329 -103.0857 -121.0742 7.2029 6.2572 -6.5863 -5.1020 11.5452 -6.4433 7.2029 6.2572 -6.5863 -108.4967 51.2244 6.2097 5.1687 43.2462 18.3770 -18.5851 12.8763 32.5097 -19.6241 -5459.6835 -1735.4195 -347.9226 275.0167 58.0946 91.6935 -103.9303 3.9579 -21.3990 -1102.6883 -942.0914 -389.7452 -60.0227 78.3504 24.5269 0 -1182.8111357 8.072E-9 1.849E-5 -3.7931877,8.5835966,-4.7904089,5.355164,4.6520551,-4.896733 C01 [X(C13H17N1O3S1)] -1.4998708 1.175576 0.2627154 @ 0.000024620 0.000040171 -0.000080954 -0.000036425 -0.000031059 0.000073875 0.000013251 0.000032427 0.000028095 -0.000014286 -0.000006532 0.000013223 0.000018857 0.000018415 0.000021652 -0.000000824 0.000030821 -0.000024671 -0.000000397 -0.000010897 0.000013537 -0.000013148 -0.000003004 -0.000002908 -0.000031367 0.000006381 -0.000000779 -0.000000384 -0.000010165 -0.000020873 0.000024419 -0.000021381 -0.000026647 -0.000004973 -0.000012636 0.000012850 0.000011420 -0.000028414 -0.000017115 -0.000001498 0.000022250 0.000036285 0.000001066 -0.000052387 -0.000009602 0.000003107 0.000014791 0.000001659 -0.000007552 0.000021985 -0.000035983 0.000005903 0.000002777 0.000000951 0.000002799 -0.000018133 0.000007424 -0.000002446 -0.000004416 -0.000005525 0.000006112 0.000003930 -0.000000543 0.000002587 0.000007861 -0.000003014 0.000003960 -0.000004145 -0.000005447 -0.000013911 -0.000005930 0.000003791 -0.000006342 -0.000007312 0.000003075 -0.000001192 -0.000004089 -0.000002051 0.000005716 -0.000005919 0.000005472 -0.000002021 0.000007596 0.000008313 0.000000626 0.000015569 0.000013476 0.000007331 0.000001111 0.000001284 -0.000005220 -0.000000021 0.000001399 -0.000002596 -0.000001190 -0.000008686 0.000003488 -0.000000042 0.000001932 0.000000535 0.000000773 -0.000010016 0.000008786 0.000000813 0.000006522 250.20899999999983 AuxInfo=1/0/N:10,12,18,16,7,17,9,8,11,13,6,14,15,5,2,3,4,1/E:(16,17)/CRV:3.3,4.3,6.3,10.3,12.3,13.3,16.1,17.1/rA:35SOO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s5;s7;s5;s9s10;s8;s11s13;s1s14;s13;s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000264055 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.20899999999983 0 1 AuxInfo=1/0/N:10,12,18,16,7,17,9,8,11,13,6,14,15,5,2,3,4,1/E:(16,17)/CRV:3.3,4.3,6.3,10.3,12.3,13.3,16.1,17.1/rA:35SOO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s5;s7;s5;s9s10;s8;s11s13;s1s14;s13;s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11174.inp" -scrdir="/scratch/" chk=000264055-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264055 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 32 16 16 16 14 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 31.9720718 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 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 0 0 0 0 2 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 (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| 0.000299 0.000076 0.021558 0.006916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.420916e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.3819361343 222 512 222 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.20899999999983 AuxInfo=1/0/N:10,12,18,16,7,17,9,8,11,13,6,14,15,5,2,3,4,1/E:(16,17)/CRV:3.3,4.3,6.3,10.3,12.3,13.3,16.1,17.1/rA:35SOO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s5;s7;s5;s9s10;s8;s11s13;s1s14;s13;s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.867212 0.000000 1.620294 2.817098 0.000000 1.618373 2.842701 2.789447 0.000000 4.682526 4.551314 4.544235 6.240909 0.000000 5.514950 5.702611 5.414056 6.964988 1.489555 0.000000 6.988980 6.982949 6.833524 8.467945 2.503918 1.546089 0.000000 5.419936 5.659576 5.733307 6.666886 2.461161 1.543262 2.523046 0.000000 5.411908 5.167856 4.890575 7.027913 1.488871 2.492562 2.915828 3.820056 0.000000 7.528339 7.436386 7.087001 9.096002 2.952747 2.568245 1.541915 3.910202 2.522122 0.000000 3.226125 3.375913 3.127147 4.794293 1.482946 2.468282 3.836076 2.953925 2.411248 4.314281 0.000000 6.899975 6.530899 6.427374 8.510363 2.513046 2.963276 2.514134 4.324725 1.537054 1.543626 3.802777 0.000000 4.174367 4.622884 4.752190 5.267942 2.874825 2.566357 3.897390 1.517285 4.329163 5.113351 2.560289 5.235514 0.000000 2.877841 3.364226 3.390520 4.175122 2.515581 2.887826 4.375405 2.542697 3.798339 5.260591 1.519409 5.024461 1.423765 0.000000 1.889064 2.798699 2.928369 2.870280 3.833913 4.289140 5.785624 3.806911 4.985189 6.644591 2.578806 6.315433 2.404013 1.411915 0.000000 4.634394 5.237489 5.491874 5.342899 4.286311 3.866682 5.066530 2.547791 5.746085 6.397689 3.857871 6.617663 1.417496 2.459493 2.748510 0.000000 2.770221 3.727630 4.022728 3.007745 5.006874 5.208990 6.662324 4.370242 6.272233 7.701847 3.895912 7.519259 2.853295 2.502572 1.402664 2.437423 0.000000 4.098852 4.887082 5.212510 4.408814 5.177222 5.020799 6.340111 3.855088 6.584527 7.579915 4.390674 7.638236 2.470765 2.871429 2.402756 1.409568 1.411700 0.000000 5.530164 6.039630 5.202241 6.940822 2.153547 1.124249 2.179700 2.187054 2.833196 2.873423 2.701645 3.436050 2.914496 3.120079 4.405333 4.118907 5.315700 5.181071 0.000000 7.664814 7.833653 7.519475 9.073340 3.446674 2.170446 1.107486 2.777561 3.918816 2.197014 4.628329 3.490655 4.233632 4.949273 6.324145 5.209920 7.051742 6.553026 2.456728 0.000000 7.258349 7.010797 7.294206 8.712458 2.797507 2.166245 1.108725 2.674334 3.325756 2.170723 4.181408 2.774842 4.057296 4.616506 5.999416 5.143196 6.813245 6.429918 3.085485 1.786394 0.000000 5.920180 5.839482 6.384935 7.151928 2.775499 2.156080 2.644077 1.108646 4.095527 4.066025 3.479182 4.375495 2.145611 3.121227 4.322181 2.961970 4.824491 4.249683 3.081445 2.997696 2.315910 0.000000 6.210391 6.638909 6.491067 7.353859 3.420056 2.179298 2.808746 1.107271 4.653555 4.268484 3.902364 5.002309 2.160997 3.378401 4.514456 2.721923 4.859517 4.101690 2.463171 2.606357 3.073640 1.781182 0.000000 5.158539 4.627180 4.639430 6.762763 2.107714 3.422404 3.911207 4.562407 1.106454 3.490964 2.600912 2.185519 4.834147 4.059440 5.052453 6.218324 6.399958 6.894518 3.818627 4.959358 4.133403 4.727659 5.504423 0.000000 5.445600 5.517975 4.632664 7.036891 2.157197 2.825142 3.357062 4.248838 1.122968 2.800774 2.664295 2.174867 4.668376 4.060777 5.161894 6.060039 6.463975 6.839202 2.704901 4.176717 4.039228 4.759954 4.940259 1.791795 0.000000 7.594828 7.730392 6.962848 9.144630 3.349675 2.858856 2.186109 4.295092 2.792911 1.109618 4.487712 2.181433 5.392007 5.465734 6.799495 6.664720 7.871680 7.798422 2.713904 2.522874 3.092963 4.697740 4.526571 3.812491 2.607705 0.000000 8.595663 8.414632 8.177835 10.163597 3.962387 3.523859 2.187244 4.701991 3.492845 1.106193 5.373427 2.196167 6.019557 6.276456 7.673757 7.241602 8.690235 8.484242 3.870911 2.545640 2.495050 4.697206 4.945918 4.349338 3.811543 1.781219 0.000000 3.252222 3.830204 2.646095 4.790024 2.159834 2.868883 4.230572 3.574998 2.618948 4.501381 1.121133 4.080352 3.184108 2.144600 2.937718 4.399844 4.246898 4.838490 2.650510 4.916793 4.808781 4.306775 4.339343 2.879579 2.374853 4.398170 5.603675 0.000000 2.905686 2.554074 2.871772 4.498688 2.108432 3.402740 4.609559 3.857002 2.660485 4.919314 1.105833 4.081706 3.363917 2.157471 2.793230 4.549193 4.159910 4.878761 3.746958 5.512564 4.800495 4.170367 4.878788 2.364952 3.047707 5.179377 5.929998 1.778974 0.000000 7.153348 6.530761 6.888835 8.737401 2.793691 3.347932 2.780464 4.443700 2.171717 2.181353 4.135293 1.107134 5.373916 5.236633 6.509080 6.700758 7.658942 7.730497 4.088278 3.803960 2.580622 4.216764 5.194161 2.494661 3.091419 3.095989 2.519264 4.660087 4.265645 0.000000 7.521695 7.124115 6.868391 9.139865 3.456412 3.971950 3.489661 5.393300 2.168987 2.198274 4.578420 1.106506 6.252100 5.920267 7.147135 7.650985 8.412089 8.623758 4.271927 4.357669 3.795463 5.481339 6.039847 2.519451 2.468756 2.514428 2.559155 4.689193 4.734752 1.787174 0.000000 5.730610 6.283238 6.554555 6.394325 4.899423 4.211165 5.167073 2.734808 6.357781 6.615646 4.727238 7.034556 2.168819 3.444613 3.845054 1.096572 3.429362 2.170332 4.487339 5.113797 5.177015 3.001711 2.531318 6.932893 6.699077 6.913865 7.347147 5.272961 5.479696 7.074984 8.101199 0.000000 2.830884 3.880069 4.208369 2.447349 5.967683 6.261828 7.731888 5.463909 7.157140 8.724625 4.751394 8.467274 3.946875 3.477613 2.172716 3.445325 1.094211 2.200233 6.326302 8.135811 7.882387 5.896382 5.938515 7.185059 7.307813 8.867543 9.729792 5.011712 4.861101 8.607165 9.317051 4.355481 0.000000 4.943783 5.749944 6.127057 4.961668 6.238657 5.994268 7.244896 4.727879 7.661385 8.548397 5.484934 8.674487 3.460487 3.965695 3.402277 2.180728 2.174513 1.094296 6.137050 7.363876 7.296517 5.050892 4.812921 7.981236 7.914510 8.768288 9.415599 5.909989 5.954146 8.738946 9.677146 2.506464 2.541290 0.000000 2.363472 1.001492 2.992139 3.063583 5.265125 6.503435 7.745151 6.585731 5.666254 8.055750 4.109824 7.032215 5.588819 4.284324 3.694494 6.221115 4.587268 5.816618 6.796327 8.636031 7.792205 6.770779 7.575222 4.984742 5.953293 8.314694 9.025785 4.419795 3.185187 7.046763 7.502923 7.275129 4.591930 6.643563 0.000000 C13H17NO3S 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 0 250.20899999999983 AuxInfo=1/0/N:10,12,18,16,7,17,9,8,11,13,6,14,15,5,2,3,4,1/E:(16,17)/CRV:3.3,4.3,6.3,10.3,12.3,13.3,16.1,17.1/rA:35SOO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s6;s5;s7;s5;s9s10;s8;s11s13;s1s14;s13;s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6577008 0.2460928 0.1908614 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53729 LenC2= 9621 LenP2D= 31084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.68D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1182.13758709597 -1182.28250345903 -0.144916363062 -1182.02961627031 0.252887188720 -1181.91836385786 0.111252412448 -1181.91833880175 0.000025056115 -1182.02464509329 -0.106306291546 -1182.00450327669 0.020141816601 -1178.96424973187 3.040253544817 -1182.55678979390 -3.592540062024 -1182.69462697780 -0.137837183899 -1182.65592989131 0.038697086482 -1182.79064288002 -0.134712988701 -1182.80680048205 -0.016157602031 -1182.81075843172 -0.003957949675 -1182.81112207288 -0.000363641163 -1182.81113913158 -0.000017058696 -1182.81114040128 -0.000001269703 -1182.81114067917 -0.000000277882 -1182.81114075510 -0.000000075935 -1182.81114075807 -0.000000002970 -1182.81114075825 -0.000000000184 -1182.81114075831 -0.000000000059 -1182.81114075834 -0.000000000028 -1182.81114076 23 1.177921813751e+03 -5.781874464262e+03 1.917759573618e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922918. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 4.21D+02 7.35D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 3.32D+02 3.82D+00. 105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 7.59D-01 1.39D-01. 105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 7.38D-04 2.64D-03. 68 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 9.34D-08 1.95D-05. 8 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 8.34D-12 3.34D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 2.21D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 499 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.367 1.435 195.828 0.245 1.315 115.666 410.953 16.307 376.472 -1.171 20.098 257.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2873.900S Tue Mar 6 03:34:59 2018 -88.31914 -18.80299 -18.78459 -18.78359 -13.99588 -9.97092 -9.95045 -9.93965 -9.93750 -9.93552 -9.93199 -9.93174 -9.92946 -9.92007 -9.91159 -9.89816 -9.89683 -9.89454 -7.90961 -5.92920 -5.92836 -5.92666 -1.00251 -0.91839 -0.89897 -0.85782 -0.81399 -0.74264 -0.73599 -0.71874 -0.69607 -0.66034 -0.63873 -0.61046 -0.57836 -0.56876 -0.54900 -0.52033 -0.49697 -0.48893 -0.47602 -0.45808 -0.44450 -0.43318 -0.42083 -0.41450 -0.40991 -0.40252 -0.39766 -0.39326 -0.37397 -0.37058 -0.36540 -0.35509 -0.35320 -0.34313 -0.33331 -0.32577 -0.32338 -0.30551 -0.28889 -0.28566 -0.27796 -0.27598 -0.27196 -0.26383 -0.25929 -0.25117 -0.24664 -0.23797 -0.17246 -0.12143 -0.08613 -0.05845 -0.04181 -0.00427 0.01097 0.04749 0.06918 0.07592 0.08405 0.08977 0.09343 0.10397 0.11336 0.11744 0.11913 0.12586 0.13712 0.14045 0.14948 0.15903 0.16570 0.17012 0.17300 0.18384 0.18944 0.19158 0.19903 0.20081 0.20571 0.21061 0.21715 0.22774 0.23110 0.23584 0.25159 0.25805 0.26412 0.27629 0.29241 0.29527 0.29780 0.31238 0.31904 0.32417 0.32893 0.33927 0.34924 0.35001 0.35820 0.36264 0.36720 0.36933 0.38125 0.38759 0.39809 0.41022 0.41546 0.41741 0.43077 0.43385 0.44845 0.45662 0.46464 0.47361 0.49566 0.49623 0.51034 0.52510 0.52931 0.53525 0.54920 0.56236 0.57852 0.58867 0.59570 0.60225 0.62353 0.63475 0.63979 0.64941 0.67847 0.72230 0.72863 0.73618 0.76013 0.77119 0.78452 0.78582 0.81651 0.82362 0.83906 0.84891 0.86028 0.87675 0.88453 0.89545 0.93868 0.94661 0.96400 0.97299 0.98176 0.98920 1.00876 1.01685 1.04507 1.05910 1.06668 1.08386 1.12168 1.12748 1.14657 1.15258 1.16569 1.17586 1.19032 1.20295 1.23380 1.23597 1.25753 1.33348 1.37364 1.41194 1.41969 1.43200 1.46972 1.51457 1.61225 1.63683 5.01964 5.05860 5.10432 7.35108 22.31219 22.50375 22.53877 22.57107 22.57989 22.60144 22.63752 22.65892 22.67291 22.67594 22.69788 22.71160 22.78327 31.56709 41.35701 41.41034 41.45428 191.58718 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 S O O O N 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 0.951754 -0.567536 -0.500654 -0.505609 -0.113130 -0.044625 -0.412003 -0.580444 -0.355968 -0.420248 -0.478498 -0.401516 0.316227 0.314289 -0.238545 -0.391971 -0.289233 -0.235254 0.208643 0.196981 0.199338 0.241500 0.216976 0.217321 0.175736 0.195192 0.216856 0.236003 0.274564 0.207273 0.198325 0.244751 0.298768 0.245068 0.379669 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 S O O O N C C C C C C C C C C C C C 0.951754 -0.187867 -0.500654 -0.505609 -0.113130 0.164018 -0.015684 -0.121968 0.037089 -0.008199 0.032068 0.004082 0.316227 0.314289 -0.238545 -0.147220 0.009535 0.009815 0.00000 -1.59444334e+00 1.04611680e+00 2.53599367e-01 2.24367008e+02 1.43453071e+00 1.95827616e+02 2.44766853e-01 1.31526575e+00 1.15665586e+02 -11.0793 -1.6602 -0.0024 -0.0011 0.0005 7.6249 39.9109 52.7527 62.1230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.7775 52.6776 62.1010 101.4139 113.4327 160.4087 167.3610 173.2633 203.9397 225.1532 231.9413 261.4297 272.7605 280.5974 309.4617 323.0695 330.0122 350.3666 406.5230 427.6558 447.9155 451.6586 473.1005 497.0861 528.8824 555.8689 559.4157 618.6951 640.4162 698.8380 720.7578 783.2776 792.3334 821.7462 829.0297 850.2769 866.4344 875.7866 916.5609 933.9998 953.7421 958.5630 972.3954 983.8628 992.1298 1044.1152 1047.2290 1063.9450 1075.3873 1086.5058 1108.9045 1121.0652 1127.0532 1137.4098 1175.1971 1185.1917 1205.7463 1209.0199 1221.9346 1237.7891 1254.2204 1271.1967 1285.3670 1290.7143 1331.8184 1338.3685 1341.4509 1342.7720 1348.3325 1362.6387 1376.4075 1398.5301 1428.3073 1434.4060 1446.7025 1452.3136 1461.4526 1467.2171 1470.4308 1477.4848 1565.3941 1610.1294 2809.4062 2829.3489 2844.6220 2970.7977 2971.9931 2975.4256 2988.6109 3020.0078 3021.4870 3028.7941 3035.4678 3040.7900 3055.0741 3127.8185 3154.5713 3172.0539 3481.4793 6.0568 3.4022 4.2432 6.7849 4.3646 2.8381 2.5312 2.2007 2.5101 3.7629 4.5437 3.1344 3.4216 2.6503 4.5683 1.9957 7.1098 4.4358 6.1265 8.7840 2.7943 3.0207 2.6647 4.2647 4.2571 5.7477 2.8049 3.8713 4.5462 3.1449 3.3929 4.5566 1.3327 1.5012 9.2334 5.8521 1.7066 2.1104 1.8709 1.5442 2.3228 7.2537 1.9599 1.7278 1.4043 1.2359 2.0614 2.2396 2.0382 2.1212 2.1251 2.1901 2.5977 2.3936 1.3650 1.4670 1.3588 1.9685 1.4825 1.6286 1.2720 1.2291 1.3502 1.3987 1.4252 1.4308 1.4558 1.4290 1.4961 1.6612 3.2208 1.7068 2.0442 1.1715 1.2201 1.1141 1.0956 1.4170 1.4355 1.1827 6.4180 7.4248 1.0800 1.0717 1.0700 1.0601 1.0625 1.0609 1.0620 1.0874 1.0861 1.0996 1.0973 1.1008 1.1037 1.0892 1.0902 1.0990 1.0661 0.0056 0.0056 0.0096 0.0411 0.0331 0.0430 0.0418 0.0389 0.0615 0.1124 0.1440 0.1262 0.1500 0.1229 0.2578 0.1227 0.4562 0.3208 0.5965 0.9465 0.3303 0.3631 0.3514 0.6209 0.7016 1.0464 0.5172 0.8731 1.0986 0.9049 1.0385 1.6471 0.4930 0.5973 3.7390 2.4928 0.7548 0.9537 0.9260 0.7937 1.2449 3.9269 1.0919 0.9854 0.8144 0.7938 1.3320 1.4937 1.3888 1.4753 1.5396 1.6217 1.9441 1.8245 1.1107 1.2141 1.1639 1.6954 1.3042 1.4701 1.1789 1.1702 1.3143 1.3729 1.4894 1.5100 1.5435 1.5181 1.6026 1.8174 3.5951 1.9669 2.4570 1.4201 1.5045 1.3845 1.3787 1.7972 1.8288 1.5211 9.2661 11.3412 5.0221 5.0546 5.1013 5.5122 5.5295 5.5340 5.5887 5.8431 5.8419 5.9435 5.9572 5.9969 6.0692 6.2785 6.3922 6.5153 7.6136 0.4343 0.3683 0.2694 0.9409 1.2570 0.1734 33.7174 0.7407 18.1761 20.2657 3.3266 6.9888 20.6003 6.7911 37.5852 9.1019 8.4174 4.0794 10.6128 48.6376 0.9999 3.8683 2.4408 28.0448 34.5442 62.5243 24.0965 1.4787 5.8634 12.2459 14.7230 3.5534 44.5744 3.4350 62.9145 1.9308 7.0025 1.2960 3.8823 3.2463 20.0046 86.1097 6.0454 4.5518 1.7420 46.8754 41.4489 15.6471 7.5078 6.0670 8.8830 24.0115 15.0299 8.8367 4.3962 3.7838 2.8589 17.4846 2.3697 1.3830 5.6434 4.8518 9.0047 1.6543 1.6932 9.9299 0.6005 6.7341 2.0163 6.3557 26.4064 8.0325 5.7630 7.9762 15.2051 6.8080 16.8933 3.0659 25.0807 6.3109 7.5885 2.2790 45.6627 90.1690 65.7411 27.6219 12.6531 49.7526 28.2641 16.0779 35.9744 5.4990 49.9306 60.2896 67.8738 10.0226 8.3862 13.3377 41.0310 16 8 8 8 7 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 -0.01 -0.01 0.00 0.23 0.16 0.12 -0.14 -0.13 0.19 -0.02 0.00 -0.25 -0.03 -0.02 0.02 0.01 0.02 0.06 0.00 0.01 -0.01 0.00 -0.01 0.16 -0.02 0.00 -0.11 0.01 0.03 -0.15 0.00 -0.01 0.11 -0.04 -0.02 -0.19 0.00 0.00 0.09 -0.01 -0.01 0.07 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.08 0.00 0.00 -0.06 0.07 0.09 0.06 0.03 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