Gaussian 09 GINC-KIMIK2131 CBGUSER 000089136 EM64L-G09RevD.01 15-Jun-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 340.1882219999999 0 1 AuxInfo=1/0/N:15,16,17,18,19,20,13,14,11,12,10,7,8,9,5,6,3,4,2,1/E:(1,2,3,4)(5,6)(9,10)(13,14)(15,16)/CRV:12.1,17.4,18.4,19.1/rA:45SS1P4P4OOO1OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s4;s4;s3;s5;s6;s10;s1s13;s11;s11;s12;s12;s8;s9;s11;s12;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27634.inp" -scrdir="/scratch/" chk=000089136.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 000089136 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 32 32 31 31 16 16 16 16 16 14 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 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 0 2 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 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 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 R44 1 1 2 3 3 3 3 4 4 5 6 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 14 4 5 6 7 10 8 9 11 12 19 20 13 23 15 16 21 17 18 22 14 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 2.1245 1.8164 1.9622 1.6274 1.6273 1.5078 1.6576 1.635 1.6354 1.4177 1.4178 1.4182 1.418 1.4542 1.0194 1.5212 1.521 1.0953 1.5211 1.5212 1.0955 1.5236 1.0962 1.0959 1.0932 1.0951 1.0953 1.0946 1.0941 1.0956 1.094 1.0944 1.0934 1.0946 1.0954 1.0953 1.0941 1.0956 1.0925 1.0926 1.0923 1.0928 1.0925 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 4 5 5 5 6 6 7 1 1 1 2 2 8 3 3 4 4 3 3 13 5 5 5 15 15 16 6 6 6 17 17 18 10 10 10 14 14 24 1 1 1 13 13 26 11 11 11 28 28 29 11 11 11 31 31 32 12 12 12 34 34 35 12 12 12 37 37 38 8 8 8 40 40 41 9 9 9 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 6 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 6 7 10 7 10 10 2 8 9 8 9 9 11 12 19 20 13 23 23 15 16 21 16 21 21 17 18 22 18 22 22 14 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 105.0873 102.4412 111.8088 106.0493 111.2888 107.8681 116.3391 118.3089 107.1451 107.0968 112.0268 112.2638 97.941 118.8133 120.4541 120.3756 120.371 118.9315 116.7037 109.7003 109.2222 109.2149 109.519 111.8846 109.4423 107.522 109.2157 109.2249 109.3796 111.8766 109.0594 108.0492 109.8524 108.2692 109.8931 110.3024 111.4356 107.0005 110.3437 107.4535 108.5145 111.1495 111.057 108.2015 111.0431 111.1779 111.0241 108.7448 107.0212 107.6685 110.8384 111.4495 110.3526 108.698 106.5626 108.7892 111.2636 111.1621 110.9748 107.5934 106.9672 108.7124 110.3329 111.4299 110.8758 108.6429 106.6709 108.7405 108.5965 110.1492 110.7197 108.513 108.8302 109.9786 108.5228 111.0543 109.7081 108.8274 108.8003 109.8802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 4 4 4 6 7 10 5 7 10 5 5 6 6 7 7 1 2 9 1 2 8 3 3 3 3 3 3 4 4 4 4 4 4 3 3 3 23 23 23 5 5 5 16 16 16 21 21 21 5 5 5 15 15 15 21 21 21 6 6 6 18 18 18 22 22 22 6 6 6 17 17 17 22 22 22 10 10 10 24 24 24 25 25 25 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 14 14 14 5 5 5 6 6 6 10 10 10 10 10 10 8 8 8 9 9 9 11 11 11 12 12 12 19 19 19 20 20 20 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 2 8 9 13 26 27 11 11 11 12 12 12 13 23 13 23 13 23 19 19 19 20 20 20 15 16 21 17 18 22 40 41 42 43 44 45 14 24 25 14 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 26 27 1 26 27 1 26 27 171.9767 44.2447 -60.0052 -179.9961 -58.6671 58.1147 87.0234 -32.2345 -159.9963 171.6263 -68.752 59.9981 85.021 -50.1491 -165.8148 59.015 -39.9933 -175.1635 69.2924 -62.0201 -179.9956 -69.2485 62.207 -179.9998 -77.3473 159.9992 42.4943 80.0036 -157.3507 -39.2836 -170.911 70.3835 -51.4804 160.9084 41.3264 -80.3383 -75.6422 163.8489 47.3041 62.3705 -58.1384 -174.6832 -52.6004 -173.8193 66.3386 68.4418 -52.7771 -172.6193 -172.4892 66.2919 -53.5503 61.0734 -177.7224 -56.7354 -59.973 61.2313 -177.7818 179.8297 -58.9661 62.0208 -66.5039 173.5991 52.4791 172.451 52.5541 -68.566 52.9814 -66.9155 171.9644 58.2665 179.0421 -59.6872 179.3061 -59.9182 61.3525 -60.6314 60.1443 -178.585 -179.9785 60.9155 -59.6037 -60.7074 -179.8134 59.6674 57.9888 -61.1173 178.3635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 270 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 45 45 45 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= 82301 LenC2= 14240 LenP2D= 40826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.82D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00177 0.00334 0.00380 0.00471 0.00487 0.00506 0.00545 0.00753 0.01039 0.01294 0.01529 0.01883 0.02219 0.02405 0.03175 0.03321 0.04076 0.04138 0.04719 0.04876 0.05112 0.05169 0.05545 0.05635 0.05656 0.05673 0.05686 0.05758 0.05763 0.05782 0.05821 0.05880 0.07330 0.07908 0.08061 0.09588 0.10198 0.10257 0.10576 0.10842 0.11250 0.11679 0.12015 0.12545 0.12654 0.13055 0.13451 0.14112 0.14866 0.15352 0.15804 0.15852 0.15942 0.15977 0.15995 0.15998 0.16003 0.16006 0.16016 0.16018 0.16040 0.16058 0.16109 0.16136 0.16169 0.16225 0.16704 0.16721 0.17234 0.18080 0.18362 0.18909 0.19349 0.19759 0.20480 0.20922 0.21707 0.23163 0.23836 0.24340 0.25399 0.25563 0.26451 0.27197 0.29848 0.30317 0.30549 0.30655 0.30787 0.32524 0.34052 0.34131 0.34175 0.34192 0.34197 0.34201 0.34208 0.34230 0.34276 0.34278 0.34295 0.34304 0.34336 0.34382 0.34445 0.34451 0.34482 0.34502 0.34506 0.34562 0.34615 0.34809 0.34964 0.35600 0.36734 0.38104 0.41088 0.41584 0.42871 0.43134 0.43376 0.43726 0.44690 0.45038 0.45881 0.46384 0.71300 0.89921 RFO step: Lambda=-8.89694111D-09. 1 2 0.00071996 0.00000031 0.00000026 0.00000007 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 R44 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 4.35321 3.60922 3.89443 3.25621 3.27321 3.01824 3.25449 3.26795 3.29524 2.85540 2.85550 2.80861 2.79655 2.78707 1.93162 2.90097 2.89167 2.09270 2.90053 2.89297 2.09654 2.92050 2.08817 2.08394 2.08331 2.08596 2.08636 2.08994 2.08686 2.08786 2.09017 2.08434 2.08479 2.09029 2.08768 2.08505 2.08899 2.08633 2.08132 2.08454 2.08910 2.07845 2.08981 2.08847 1.70200 1.78362 2.01029 1.82066 2.04612 1.76102 2.00698 1.99894 1.81593 1.79542 2.09664 2.07229 1.62650 2.08673 2.06482 2.08260 2.03345 2.11522 2.03813 2.07406 1.90912 1.82585 1.86878 1.99325 1.93347 1.92635 1.91419 1.82382 1.88466 1.98826 1.91903 1.92920 1.96236 1.90463 1.87942 1.93293 1.90911 1.87248 1.94074 1.88589 1.83369 1.93295 1.96711 1.89921 1.92518 1.91835 1.94247 1.89642 1.89018 1.89019 1.92558 1.91387 1.92922 1.89196 1.90725 1.89530 1.92954 1.91838 1.92382 1.89378 1.90664 1.89098 1.93727 1.92128 1.92194 1.89619 1.89216 1.89411 1.79792 1.91555 1.94375 1.95873 1.92975 1.91590 1.82415 1.93262 1.93116 1.92466 1.92624 1.92306 2.94562 0.62307 -1.06402 -1.64523 0.47955 2.50488 1.70867 -0.52954 -2.74609 -2.83213 -0.61683 1.57636 1.40811 -1.37673 -3.02971 0.46864 -0.81049 2.68786 1.80904 -0.45627 -2.65696 -1.30418 0.92387 -3.14014 -1.43533 2.70554 0.66079 1.43980 -2.70548 -0.65121 -2.88895 1.30501 -0.82024 -3.11203 1.09887 -1.03862 -1.52633 2.60505 0.57793 1.25137 -0.90043 -2.92755 -1.02697 -3.11770 1.07152 1.01216 -1.07856 3.11065 -3.08298 1.10948 -0.98449 1.05816 3.14081 -1.05334 -1.02848 1.05418 -3.13997 3.06292 -1.13761 0.95142 -1.08859 3.10438 1.02120 -3.12550 1.06746 -1.01572 0.98129 -1.10894 3.09107 1.04734 -3.13579 -1.04811 3.13609 -1.04703 1.04065 -0.97615 1.12391 -3.07159 2.96206 0.86493 -1.26734 -1.18522 3.00083 0.86856 0.87500 -1.22214 2.92878 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 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0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00007 0.00002 0.00002 -0.00007 -0.00004 0.00001 0.00004 -0.00003 -0.00003 0.00002 0.00000 -0.00006 -0.00003 -0.00001 0.00005 0.00014 0.00010 -0.00012 -0.00007 -0.00018 0.00039 0.00043 0.00039 -0.00010 -0.00033 -0.00012 -0.00034 -0.00023 -0.00045 -0.00077 -0.00088 -0.00091 0.00028 0.00034 0.00022 -0.00013 -0.00012 -0.00014 0.00016 0.00018 0.00023 -0.00030 -0.00037 -0.00037 -0.00132 -0.00131 -0.00131 0.00021 0.00023 0.00026 0.00043 0.00045 0.00048 -0.00022 -0.00023 -0.00023 -0.00020 -0.00020 -0.00020 -0.00024 -0.00025 -0.00025 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00008 0.00006 0.00006 -0.00009 -0.00009 -0.00010 -0.00013 -0.00013 -0.00015 -0.00012 -0.00012 -0.00014 0.00014 0.00014 0.00013 0.00012 0.00012 0.00011 0.00008 0.00008 0.00007 -0.00001 -0.00006 -0.00010 -0.00007 -0.00012 -0.00015 0.00000 -0.00005 -0.00008 4.35343 3.60927 3.89440 3.25618 3.27323 3.01825 3.25451 3.26792 3.29519 2.85537 2.85543 2.80854 2.79654 2.78709 1.93161 2.90098 2.89166 2.09271 2.90053 2.89300 2.09654 2.92048 2.08817 2.08393 2.08331 2.08596 2.08636 2.08994 2.08686 2.08786 2.09018 2.08434 2.08480 2.09028 2.08768 2.08505 2.08899 2.08633 2.08133 2.08454 2.08913 2.07845 2.08982 2.08846 1.70194 1.78362 2.01036 1.82068 2.04605 1.76096 2.00702 1.99904 1.81600 1.79528 2.09652 2.07236 1.62650 2.08677 2.06481 2.08258 2.03347 2.11527 2.03813 2.07408 1.90911 1.82589 1.86881 1.99323 1.93344 1.92634 1.91414 1.82388 1.88468 1.98827 1.91898 1.92922 1.96235 1.90458 1.87938 1.93295 1.90918 1.87249 1.94078 1.88587 1.83361 1.93301 1.96708 1.89922 1.92519 1.91834 1.94245 1.89642 1.89018 1.89020 1.92558 1.91385 1.92923 1.89195 1.90726 1.89530 1.92953 1.91839 1.92382 1.89378 1.90664 1.89099 1.93728 1.92128 1.92195 1.89618 1.89216 1.89410 1.79794 1.91562 1.94376 1.95874 1.92968 1.91586 1.82416 1.93266 1.93113 1.92464 1.92626 1.92305 2.94555 0.62303 -1.06403 -1.64518 0.47969 2.50497 1.70855 -0.52961 -2.74626 -2.83174 -0.61640 1.57675 1.40800 -1.37706 -3.02982 0.46830 -0.81072 2.68741 1.80826 -0.45715 -2.65787 -1.30390 0.92421 -3.13992 -1.43546 2.70542 0.66065 1.43997 -2.70530 -0.65097 -2.88926 1.30465 -0.82061 -3.11335 1.09756 -1.03993 -1.52612 2.60528 0.57819 1.25180 -0.89999 -2.92708 -1.02719 -3.11793 1.07129 1.01196 -1.07877 3.11045 -3.08323 1.10923 -0.98474 1.05819 3.14082 -1.05333 -1.02845 1.05418 -3.13997 3.06300 -1.13756 0.95148 -1.08867 3.10429 1.02110 -3.12563 1.06733 -1.01586 0.98117 -1.10906 3.09093 1.04748 -3.13565 -1.04798 3.13622 -1.04691 1.04076 -0.97606 1.12399 -3.07152 2.96205 0.86487 -1.26744 -1.18529 3.00071 0.86841 0.87500 -1.22219 2.92869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.003514 0.000720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.257621e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 5 6 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 14 4 5 6 7 10 8 9 11 12 19 20 13 23 15 16 21 17 18 22 14 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 2.3036 1.9099 2.0608 1.7231 1.7321 1.5972 1.7222 1.7293 1.7438 1.511 1.5111 1.4863 1.4799 1.4749 1.0222 1.5351 1.5302 1.1074 1.5349 1.5309 1.1094 1.5455 1.105 1.1028 1.1024 1.1038 1.1041 1.1059 1.1043 1.1048 1.1061 1.103 1.1032 1.1061 1.1048 1.1034 1.1054 1.104 1.1014 1.1031 1.1055 1.0999 1.1059 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 4 5 5 5 6 6 7 1 1 1 2 2 8 3 3 4 4 3 3 13 5 5 5 15 15 16 6 6 6 17 17 18 10 10 10 14 14 24 1 1 1 13 13 26 11 11 11 28 28 29 11 11 11 31 31 32 12 12 12 34 34 35 12 12 12 37 37 38 8 8 8 40 40 41 9 9 9 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 6 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 6 7 10 7 10 10 2 8 9 8 9 9 11 12 19 20 13 23 23 15 16 21 16 21 21 17 18 22 18 22 22 14 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 97.5172 102.1941 115.1812 104.3164 117.2342 100.8988 114.9913 114.5307 104.0452 102.8699 120.1289 118.7334 93.1916 119.5606 118.3057 119.3244 116.5081 121.1929 116.7765 118.8348 109.3843 104.6137 107.0729 114.2049 110.7796 110.3718 109.6749 104.4974 107.983 113.9188 109.9523 110.5352 112.4352 109.127 107.683 110.7487 109.384 107.285 111.1959 108.0537 105.0628 110.7498 112.7069 108.817 110.3047 109.9131 111.2953 108.6567 108.2995 108.2997 110.3275 109.6567 110.5359 108.4015 109.2775 108.5927 110.5544 109.9149 110.2269 108.5055 109.2426 108.3453 110.9974 110.0814 110.1191 108.6435 108.4125 108.5244 103.0135 109.7531 111.3684 112.2267 110.5666 109.7731 104.5161 110.731 110.6471 110.2751 110.3653 110.183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 4 4 4 6 7 10 5 7 10 5 5 6 6 7 7 1 2 9 1 2 8 3 3 3 3 3 3 4 4 4 4 4 4 3 3 3 23 23 23 5 5 5 16 16 16 21 21 21 5 5 5 15 15 15 21 21 21 6 6 6 18 18 18 22 22 22 6 6 6 17 17 17 22 22 22 10 10 10 24 24 24 25 25 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 4 4 14 14 14 5 5 5 6 6 6 10 10 10 10 10 10 8 8 8 9 9 9 11 11 11 12 12 12 19 19 19 20 20 20 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 2 8 9 13 26 27 11 11 11 12 12 12 13 23 13 23 13 23 19 19 19 20 20 20 15 16 21 17 18 22 40 41 42 43 44 45 14 24 25 14 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 26 27 1 26 27 1 26 168.7715 35.6992 -60.9637 -94.2645 27.4761 143.5188 97.8997 -30.3406 -157.3392 -162.2691 -35.3419 90.3189 80.6787 -78.8809 -173.5893 26.8511 -46.4376 154.0028 103.6502 -26.1425 -152.2324 -74.7238 52.9341 -179.9166 -82.2383 155.0161 37.8604 82.4947 -155.0124 -37.3114 -165.5248 74.7718 -46.9962 -178.306 62.9608 -59.5084 -87.4521 149.2584 33.113 71.6984 -51.5911 -167.7364 -58.8413 -178.631 61.3935 57.9926 -61.7971 178.2273 -176.6419 63.5684 -56.4071 60.628 179.9554 -60.3517 -58.9275 60.3999 -179.9072 175.4921 -65.1805 54.5124 -62.3715 177.8676 58.5104 -179.0781 61.161 -58.1962 56.2236 -63.5373 177.1055 60.0079 -179.6677 -60.0522 179.685 -59.9906 59.6248 -55.929 64.3954 -175.9891 169.7138 49.5569 -72.6132 -67.9084 171.9347 49.7647 50.1335 -70.0234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 340.1882219999999 AuxInfo=1/0/N:15,16,17,18,19,20,13,14,11,12,10,7,8,9,5,6,3,4,2,1/E:(1,2,3,4)(5,6)(9,10)(13,14)(15,16)/CRV:12.1,17.4,18.4,19.1/rA:45SS1P4P4OOO1OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s4;s4;s3;s5;s6;s10;s1s13;s11;s11;s12;s12;s8;s9;s11;s12;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.509666 0.000000 4.922333 7.977101 0.000000 2.124490 1.962249 6.175288 0.000000 4.941158 7.488146 1.627383 5.634789 0.000000 6.449169 9.531651 1.627302 7.679159 2.537233 0.000000 5.095805 8.051407 1.507791 6.449782 2.597114 2.589059 0.000000 3.038875 2.988353 5.709123 1.635030 4.843890 7.176518 5.938863 0.000000 3.038234 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5.895497 1.022168 4.624246 3.549522 2.161981 2.929262 5.306356 5.389114 4.875296 4.079707 5.612830 6.893310 4.946054 3.312495 0.000000 3.123834 6.188885 3.653908 4.630586 4.518027 4.705678 4.149513 4.264622 5.428241 2.112879 5.807016 5.254730 1.105013 2.195343 6.895537 6.367789 6.364301 6.065937 4.703755 6.356925 5.755779 4.581190 2.481660 0.000000 2.940884 5.074130 2.825062 3.492674 3.658197 4.334329 2.811155 2.675673 4.419196 2.092695 4.639665 4.968898 1.102776 2.176208 5.847791 5.274831 5.719645 6.135519 2.972023 5.622794 4.334720 4.396234 3.007869 1.778007 0.000000 2.483592 4.970948 3.252305 2.929914 2.735238 4.654566 4.017870 2.741348 2.757776 2.709686 3.717381 5.879216 2.193420 1.102440 5.082990 3.660591 6.709806 6.809259 4.027057 3.721714 3.914917 5.736105 3.185048 3.107653 2.590685 0.000000 2.441726 5.890914 4.187245 4.062940 4.037010 5.258100 5.151297 4.242416 4.114383 2.913586 5.285264 6.346572 2.219003 1.103841 6.486245 5.271057 7.471405 7.004663 5.353568 4.655681 5.578759 6.061752 2.951291 2.515813 3.107103 1.794120 0.000000 7.692375 8.928105 3.875603 7.098111 2.726122 3.712333 4.687378 5.932875 6.235916 5.172503 2.179868 4.926365 6.175844 6.147680 1.104053 2.822829 4.952503 5.517768 6.674150 7.240337 3.102571 5.737143 5.307766 7.152346 6.332989 5.264600 6.488987 0.000000 8.091124 8.583292 4.434843 7.010569 3.449691 4.625463 4.644566 5.705539 6.236788 5.982159 2.176290 5.612567 6.793241 6.819926 1.105947 2.846915 5.201771 6.496277 6.201967 7.344464 2.550758 6.338642 6.378597 7.839620 6.659963 5.877731 7.392168 1.795342 0.000000 7.695765 8.724018 3.159159 7.007754 2.761941 2.976134 3.497613 5.535667 6.547360 4.788789 2.192601 3.837526 5.840305 6.209371 1.104320 3.528341 3.472458 4.742596 5.895045 7.790376 2.525151 4.619138 5.127001 6.785704 5.765315 5.460162 6.757440 1.789997 1.791535 0.000000 6.120747 7.175686 4.363524 5.383962 2.644497 5.039620 5.187088 4.761825 4.095068 5.139246 2.176425 6.491078 5.585938 4.929771 2.829383 1.104847 6.817448 7.246859 5.933723 4.822906 3.095700 6.984487 5.379912 6.621243 5.785781 3.863736 5.232853 2.629272 3.209970 3.831414 0.000000 6.613195 6.735825 4.882549 5.261823 3.388670 5.762964 5.168674 4.477660 4.075491 5.966310 2.168775 7.048631 6.272004 5.747167 2.830904 1.106070 7.025488 8.038127 5.407511 4.950474 2.547309 7.510182 6.450233 7.370030 6.154588 4.660977 6.316758 3.178323 2.656170 3.843738 1.793212 0.000000 4.843903 5.407979 4.094774 3.695301 2.644426 5.319220 4.519198 3.138445 2.493095 4.756220 2.177669 6.672708 4.781374 4.056084 3.522016 1.102987 6.964164 7.704993 4.378851 3.520578 2.490325 6.917363 5.282413 5.852432 4.734126 2.967616 4.648479 3.829692 3.845365 4.355118 1.800532 1.793858 0.000000 7.956521 9.123107 3.144798 7.620035 4.321432 2.763703 2.623043 5.963236 7.896543 4.481926 4.504580 2.182213 5.512069 6.600493 4.251099 6.030613 1.103224 3.518911 5.657285 9.317519 4.188552 2.500111 4.947992 6.114504 5.198288 6.323516 7.266185 4.903354 4.842732 3.253601 6.532337 6.512366 6.438181 0.000000 9.269375 10.746004 4.428125 9.210919 5.694175 3.452814 4.212022 7.609013 9.512970 5.432899 6.052285 2.176248 6.596272 7.810306 5.582006 7.571321 1.106133 2.837040 7.293824 10.900308 5.892477 2.539248 5.643276 6.990534 6.434788 7.664355 8.328303 6.011372 6.199856 4.510710 7.923331 8.094104 8.035509 1.793120 0.000000 9.012147 10.447075 3.876597 8.776590 4.668498 2.727957 3.992308 7.183167 8.758585 5.201941 4.821134 2.179198 6.488260 7.425478 4.048964 6.297427 1.104752 2.818341 7.136167 10.092814 4.870011 3.096847 5.368191 7.100411 6.424145 7.054839 7.906626 4.378950 4.644994 2.965267 6.549196 6.752758 6.937947 1.800258 1.792551 0.000000 8.217818 10.847075 4.101664 8.972324 5.121146 2.646804 5.100822 7.809237 9.042748 4.077709 6.218674 2.184392 5.453538 6.442164 6.004728 7.395179 3.523564 1.103361 8.100509 10.144402 6.592724 2.510501 3.538766 5.587225 5.956744 6.514385 6.444381 5.848571 7.016481 5.324871 7.286898 8.272749 7.749259 4.350929 3.841412 3.827118 0.000000 9.412372 11.684621 4.880148 9.927320 6.078704 3.390309 5.422571 8.567653 10.114212 5.238909 6.907185 2.174348 6.572444 7.732673 6.476884 8.266992 2.829194 1.105446 8.586395 11.339612 7.100502 2.552122 4.959146 6.725265 6.829725 7.761494 7.908760 6.491608 7.344637 5.570067 8.304722 9.010780 8.705987 3.836033 2.647463 3.173700 1.794226 0.000000 9.127565 11.374561 4.360528 9.491737 5.105969 2.634368 5.226311 8.158596 9.376010 4.974445 5.834370 2.173771 6.436071 7.315112 5.197260 7.093893 2.826347 1.104037 8.419486 10.534046 6.251149 3.097111 4.624055 6.813282 6.789542 7.131318 7.437565 5.006088 6.073340 4.398494 6.984279 7.803835 7.676641 3.826292 3.202354 2.624986 1.790482 1.793433 0.000000 4.724038 4.678445 3.484485 3.636015 4.036051 5.040116 2.272562 2.039414 4.523710 4.142923 4.062849 5.536363 3.825420 4.405297 5.180766 4.829171 5.515019 7.019691 1.101388 5.967898 3.151931 5.198486 5.157853 4.609455 2.844977 4.146654 5.486549 6.066386 5.590646 5.076332 5.757426 5.269143 4.428961 4.572304 6.216505 6.092524 7.276415 7.628806 7.496290 0.000000 4.903564 3.446752 5.105568 3.138668 5.231526 6.726451 4.046781 2.129302 4.139904 5.649751 4.960710 7.333501 5.036841 5.188638 6.194548 5.267579 7.246072 8.809033 1.103092 5.425827 4.013767 7.025806 6.650337 5.790810 4.069460 4.857293 6.282512 7.099338 6.374266 6.320523 6.285940 5.461682 4.658502 6.260311 7.951742 7.733663 9.045259 9.446251 9.229662 1.830033 0.000000 3.888650 3.461963 4.714431 2.949824 5.246739 6.355375 3.766405 2.151378 4.415238 4.760890 5.488040 6.839462 3.877567 4.291938 6.779778 5.944179 7.036193 8.252819 1.105506 5.658137 4.694105 6.297974 5.752514 4.389181 2.827571 4.346796 5.365688 7.574439 7.222082 6.770975 6.813549 6.431507 5.257522 6.155151 7.661471 7.720284 8.336694 8.834891 8.852316 1.814020 1.806667 0.000000 4.585582 4.687671 6.782272 3.648364 5.513259 8.123232 7.230816 4.555882 2.053209 6.751672 5.441421 9.499789 6.177704 4.824411 6.739212 4.188486 10.019758 10.440938 5.928648 1.099867 5.658735 9.559212 7.160582 6.980560 6.257631 4.090763 5.086311 6.843303 6.987941 7.610332 4.284309 4.475348 3.278445 9.493392 11.066483 10.097683 10.246588 11.464930 10.502866 6.512046 6.054698 6.455849 0.000000 3.218344 4.016582 6.725726 3.009614 5.798534 8.154655 7.186401 4.355096 2.138128 6.268554 6.129346 9.438588 5.387199 3.937392 7.554537 5.187647 10.143353 10.362953 5.694042 1.105877 6.263406 9.307722 6.655940 5.974347 5.540329 3.594150 4.097588 7.684330 7.999406 8.266284 5.309186 5.732593 4.161390 9.635035 11.127533 10.396001 10.036095 11.341243 10.593362 6.387173 6.009877 5.922310 1.809875 0.000000 4.237061 3.252443 7.400302 2.979583 6.435473 8.942498 7.538172 4.343411 2.136540 7.268350 6.373388 10.185656 6.389201 5.137838 7.800900 5.340045 10.655005 11.269905 5.481633 1.105169 6.295407 10.076980 7.828617 7.081181 6.251408 4.645779 5.574836 8.101609 8.021347 8.559366 5.708475 5.567400 4.296596 9.999369 11.635652 10.877823 11.094599 12.224522 11.472482 6.311638 5.455388 5.815814 1.810285 1.813206 0.000000 0.4102171 0.1259475 0.1168902 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= 267 268 268 268 269 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 82301 LenC2= 14669 LenP2D= 42080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.30D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2303.34414437549 -2302.82386077560 0.520283599892 -2303.75267363995 -0.928812864353 -2303.99335404780 -0.240680407851 -2304.07206976275 -0.078715714946 -2304.11600318837 -0.043933425626 -2304.11723227691 -0.001229088542 -2304.11763896126 -0.000406684348 -2304.11767622806 -0.000037266797 -2304.11767826089 -0.000002032828 -2304.11772464399 -0.000046383102 -2304.11772479409 -0.000000150097 -2304.11772520796 -0.000000413872 -2304.11772563843 -0.000000430475 -2304.11772566259 -0.000000024160 -2304.11772566404 -0.000000001452 -2304.11772566424 -0.000000000196 -2304.11772566423 0.000000000012 -2304.11772566429 -0.000000000060 -2304.11772566 19 2.298375122835e+03 -1.031207101620e+04 3.276009493034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 4160749568 MDV= 3364343753 LenX= 3364343753 LenY= 3364263788 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42099653e+00 7.16848248e-01 -1.16070844e+00 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 16 16 15 15 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 -0.000406573 0.038738279 0.037582079 -0.040976181 0.007745204 0.029169987 0.004544234 0.004669021 -0.012018798 -0.022223276 0.001432296 0.012819833 -0.031339509 0.001881576 -0.039787831 0.013962602 -0.016386402 -0.044783109 -0.005124596 -0.010225959 0.088284014 0.026773311 -0.028226037 -0.035421452 0.022935233 -0.017972463 -0.042897175 -0.013090469 0.026096471 -0.019859789 0.004268079 -0.045481194 0.005122883 0.033015200 0.025380833 0.010729417 -0.006486239 0.011085581 0.010679523 0.005455389 -0.014763594 -0.013549964 0.008685451 -0.003562255 0.001229366 -0.005842195 0.006716317 -0.006637294 0.002609273 0.001032453 0.010111369 -0.003109022 -0.005515015 -0.008321738 0.002770141 -0.014891912 0.018130007 -0.011635370 0.017720561 -0.010050893 0.001327162 0.002464241 0.009665966 -0.005770846 0.008754947 0.001371571 0.008679301 0.003078366 -0.007729714 -0.001173077 0.005706161 0.000023170 0.001408762 -0.002240175 0.004640951 0.004433338 -0.004724147 -0.001837576 0.001185965 -0.000152966 -0.006097699 -0.001248542 0.000103356 -0.006170888 -0.000415446 -0.006638620 0.001250813 0.004697703 0.003000465 0.003306438 0.001504325 -0.001106759 -0.006337308 0.001989383 -0.005022999 0.003008058 -0.006819898 0.001783650 0.002500477 -0.005186420 -0.000677796 0.004649602 0.005560135 0.004420807 -0.000005824 0.003416855 -0.004949776 -0.002226851 -0.002613306 0.002682487 -0.005749478 0.003011238 0.004507899 0.002749971 0.003798503 -0.005192175 0.001233623 0.002594276 -0.002879712 -0.005315999 -0.006853264 -0.001591397 0.006084377 0.005102935 0.003716614 0.009337634 0.003302656 -0.002502692 -0.004764047 0.001652011 0.009953391 0.004705122 -0.008369231 0.002033072 0.001177172 0.088284014 0.015814644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2304.19658112389 -2304.19659315918 -0.000012035291 -2304.19659310567 0.000000053511 -2304.19659320346 -0.000000097798 -2304.19659321660 -0.000000013135 -2304.19659321939 -0.000000002792 -2304.19659321967 -0.000000000284 -2304.19659321979 -0.000000000111 -2304.19659322 8 2.295829789993e+03 -1.035482788891e+04 3.300089117054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 4160749568 MDV= 3364343753 LenX= 3364343753 LenY= 3364263788 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.101568 -88.068047 -76.504789 -76.495065 -18.804352 -18.802660 -18.785252 -18.780390 -18.740185 -14.019528 -9.966775 -9.955276 -9.954739 -9.947633 -9.943031 -9.936164 -9.893580 -9.886316 -9.883230 -9.876285 -7.701602 -7.668575 -6.473867 -6.465673 -5.724818 -5.720476 -5.711014 -5.694972 -5.681494 -5.680774 -4.690537 -4.690083 -4.689358 -4.682495 -4.681691 -4.680927 -0.966628 -0.960171 -0.934478 -0.919581 -0.874528 -0.835159 -0.732408 -0.715080 -0.701272 -0.694633 -0.644937 -0.638010 -0.627003 -0.622386 -0.617526 -0.578128 -0.556635 -0.529595 -0.519079 -0.511982 -0.480881 -0.461825 -0.454765 -0.439707 -0.428980 -0.422253 -0.411005 -0.408140 -0.400422 -0.398502 -0.396969 -0.392116 -0.382172 -0.379900 -0.375229 -0.371483 -0.353366 -0.348438 -0.346804 -0.344207 -0.335673 -0.327297 -0.323141 -0.318909 -0.316094 -0.315349 -0.311778 -0.304442 -0.292482 -0.288715 -0.278058 -0.255916 -0.255173 -0.251416 -0.246470 -0.241028 -0.233237 -0.233037 -0.222531 -0.215172 -0.211256 -0.106916 -0.043711 -0.035200 -0.028895 -0.013289 0.016983 0.021124 0.040438 0.053953 0.069785 0.076650 0.085109 0.088640 0.092195 0.102583 0.103104 0.108088 0.113274 0.116315 0.120579 0.125667 0.128019 0.137690 0.140890 0.145673 0.152485 0.154350 0.160323 0.165002 0.168755 0.169464 0.173916 0.178828 0.180641 0.186617 0.190731 0.194918 0.196867 0.202241 0.205503 0.207492 0.208525 0.215256 0.223461 0.224841 0.243958 0.250805 0.258073 0.268523 0.272535 0.277853 0.283805 0.294046 0.296545 0.300979 0.304427 0.310955 0.320204 0.322330 0.327452 0.340870 0.345785 0.352480 0.358441 0.361915 0.369643 0.378153 0.380171 0.390043 0.398343 0.419703 0.423253 0.437848 0.447036 0.455018 0.463370 0.480426 0.486401 0.499086 0.507250 0.555619 0.558000 0.580955 0.582309 0.595209 0.598842 0.612736 0.623845 0.649615 0.658534 0.667047 0.672568 0.700314 0.716370 0.730673 0.754103 0.776974 0.783502 0.796469 0.813165 0.824714 0.835709 0.842604 0.856406 0.862295 0.866758 0.873772 0.886942 0.896837 0.917913 0.936158 0.946375 0.960646 0.963477 0.967292 0.983238 0.991271 1.008460 1.021797 1.030760 1.041876 1.049620 1.054972 1.066603 1.073904 1.085824 1.092037 1.113018 1.121512 1.125222 1.128831 1.138081 1.171835 1.189469 1.208404 1.230177 1.241705 1.249885 1.263639 1.285643 1.311382 1.330264 1.349294 1.416197 1.513666 1.581064 1.588495 1.617004 1.750319 4.605278 4.624274 4.689024 4.712714 4.753942 4.774655 5.110038 5.131541 5.135377 5.137743 5.186811 5.220720 6.212832 6.267433 7.278951 7.370307 22.465862 22.481555 22.485132 22.489931 22.505561 22.616422 22.623147 22.629798 22.639983 22.652236 31.456048 41.414414 41.467644 41.480749 41.492489 41.554666 166.570965 166.630576 191.465679 191.599587 121.096218 121.096312 106.133516 106.132648 29.118345 29.118279 29.117758 29.117526 29.119032 22.047290 15.961817 15.959298 15.961479 15.959235 15.958985 15.957064 15.956226 15.956223 15.956224 15.955746 18.393952 18.392974 15.609405 15.607540 17.454512 17.461257 17.474156 17.448405 17.469371 17.470413 14.673986 14.675806 14.675437 14.671118 14.674498 14.676738 2.540811 2.448932 2.672221 2.620011 2.743537 2.005554 1.822329 1.630079 1.592363 1.982665 1.920054 2.024063 1.366229 1.705360 1.372251 1.982355 1.627065 1.561445 2.185439 1.616741 1.393677 1.497378 1.675303 1.453080 1.423314 1.750136 1.248034 1.149108 1.459510 1.269829 1.303587 1.310932 1.497805 1.410991 1.294587 1.586371 1.664808 1.356570 1.078286 1.308149 1.066706 1.386332 1.430204 1.555291 1.361669 1.614771 1.615657 1.573477 1.845009 1.991831 1.874187 2.094639 2.139979 2.135615 2.104854 2.218605 1.951693 2.288426 1.884428 1.834658 1.887109 2.950257 2.598406 2.866631 2.771793 2.308706 2.366328 2.325705 2.337399 2.167001 1.871072 1.729971 1.739613 1.783857 1.391016 1.505572 1.391712 1.279936 1.311437 1.277221 1.460104 1.170083 1.279258 1.282114 1.195812 1.325614 1.102953 1.300931 1.294165 1.176175 1.173303 1.250654 1.227584 1.261698 0.998347 1.049227 1.135737 1.228310 1.395073 1.332645 1.098525 1.314427 1.538741 1.442723 1.492707 1.428184 1.384527 1.284153 1.529276 1.461365 1.453147 1.463406 1.508941 1.685760 1.569187 1.567672 1.857097 1.566231 1.718458 1.276561 1.521391 1.535404 1.534132 1.882559 2.128334 1.708515 1.733575 2.186811 1.960317 1.755389 2.458530 2.616351 2.548854 2.423852 2.445131 2.496294 2.509594 2.673949 2.520360 2.619791 2.562953 2.466194 2.458756 2.547134 2.438198 2.673567 2.394901 2.604692 2.539667 2.455661 2.671255 2.640897 2.674630 2.540860 2.587995 2.620711 2.744763 2.774321 2.784635 2.720865 2.771861 2.733159 2.705800 2.859043 2.884149 2.888994 2.922451 2.805230 2.905486 2.834368 2.949572 2.834584 2.902273 3.067159 2.961970 2.880657 2.806770 2.914456 2.910029 2.861260 2.873271 2.845538 2.667275 2.689023 2.609641 2.792503 2.670983 2.754470 2.861239 2.671429 3.070266 2.722203 2.698233 3.039963 2.817337 3.032114 2.885581 2.773719 2.922502 2.782613 2.917873 2.909255 2.876473 2.899613 3.345299 4.773447 4.973934 4.856981 5.129717 5.291804 11.809991 11.613783 11.504738 11.485059 11.496480 11.475763 13.821831 13.871586 13.833409 13.842733 13.782516 13.774239 25.354914 25.482765 29.507525 29.688287 57.413988 57.393275 57.411895 57.402255 57.396742 57.380456 57.376274 57.393922 57.380121 57.390312 80.073774 105.853013 105.849435 105.849512 105.849792 105.842886 431.399826 431.474467 494.967634 495.152434 2.295829789993D+03 PT14965.900S 2017-06-15T17:52:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S S P P O O O O O N 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 H H H H H H H H 0.054762 -0.190985 1.366222 0.541188 -0.517054 -0.510652 -0.616523 -0.445812 -0.439425 -0.671517 0.037519 0.039650 -0.360815 -0.649684 -0.674442 -0.700860 -0.679309 -0.686622 -0.491363 -0.486608 0.240214 0.216723 0.333923 0.249907 0.280579 0.323508 0.275531 0.224353 0.207880 0.251528 0.226341 0.212244 0.233575 0.266455 0.205469 0.221722 0.223095 0.212016 0.226785 0.246305 0.255227 0.227544 0.243893 0.223446 0.254068 0.00000 -18.80266 -18.78525 -18.78039 -18.74018 -14.01953 -9.96677 -9.95528 -9.95474 -9.94763 -9.94303 -9.93616 -9.89358 -9.88632 -9.88323 -9.87629 -7.70160 -7.66857 -6.47387 -6.46567 -5.72482 -5.72048 -5.71101 -5.69497 -5.68149 -5.68077 -4.69054 -4.69008 -4.68936 -4.68250 -4.68169 -4.68093 -0.96663 -0.96017 -0.93448 -0.91958 -0.87453 -0.83516 -0.73241 -0.71508 -0.70127 -0.69463 -0.64494 -0.63801 -0.62700 -0.62239 -0.61753 -0.57813 -0.55664 -0.52960 -0.51908 -0.51198 -0.48088 -0.46182 -0.45476 -0.43971 -0.42898 -0.42225 -0.41100 -0.40814 -0.40042 -0.39850 -0.39697 -0.39212 -0.38217 -0.37990 -0.37523 -0.37148 -0.35337 -0.34844 -0.34680 -0.34421 -0.33567 -0.32730 -0.32314 -0.31891 -0.31609 -0.31535 -0.31178 -0.30444 -0.29248 -0.28872 -0.27806 -0.25592 -0.25517 -0.25142 -0.24647 -0.24103 -0.23324 -0.23304 -0.22253 -0.21517 -0.21126 -0.10692 -0.04371 -0.03520 -0.02890 -0.01329 0.01698 0.02112 0.04044 0.05395 0.06979 0.07665 0.08511 0.08864 0.09220 0.10258 0.10310 0.10809 0.11327 0.11632 0.12058 0.12567 0.12802 0.13769 0.14089 0.14567 0.15248 0.15435 0.16032 0.16500 0.16875 0.16946 0.17392 0.17883 0.18064 0.18662 0.19073 0.19492 0.19687 0.20224 0.20550 0.20749 0.20852 0.21526 0.22346 0.22484 0.24396 0.25081 0.25807 0.26852 0.27253 0.27785 0.28381 0.29405 0.29654 0.30098 0.30443 0.31096 0.32020 0.32233 0.32745 0.34087 0.34579 0.35248 0.35844 0.36192 0.36964 0.37815 0.38017 0.39004 0.39834 0.41970 0.42325 0.43785 0.44704 0.45502 0.46337 0.48043 0.48640 0.49909 0.50725 0.55562 0.55800 0.58095 0.58231 0.59521 0.59884 0.61274 0.62384 0.64961 0.65853 0.66705 0.67257 0.70031 0.71637 0.73067 0.75410 0.77697 0.78350 0.79647 0.81317 0.82471 0.83571 0.84260 0.85641 0.86229 0.86676 0.87377 0.88694 0.89684 0.91791 0.93616 0.94638 0.96065 0.96348 0.96729 0.98324 0.99127 1.00846 1.02180 1.03076 1.04188 1.04962 1.05497 1.06660 1.07390 1.08582 1.09204 1.11302 1.12151 1.12522 1.12883 1.13808 1.17183 1.18947 1.20840 1.23018 1.24171 1.24988 1.26364 1.28564 1.31138 1.33026 1.34929 1.41620 1.51367 1.58106 1.58850 1.61700 1.75032 4.60528 4.62427 4.68902 4.71271 4.75394 4.77465 5.11004 5.13154 5.13538 5.13774 5.18681 5.22072 6.21283 6.26743 7.27895 7.37031 22.46586 22.48155 22.48513 22.48993 22.50556 22.61642 22.62315 22.62980 22.63998 22.65224 31.45605 41.41441 41.46764 41.48075 41.49249 41.55467 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6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74113 1.22721 0.97939 1.00747 1.08251 0.89561 1.79426 1.79212 1.80636 0.21193 0.21282 0.21028 0.64061 0.60005 0.79213 0.52206 0.60006 0.86164 0.74115 1.22721 0.97901 1.00898 1.08430 0.92735 1.79044 1.80483 1.79755 0.21294 0.21100 0.21203 0.58639 0.76490 0.67370 0.56113 0.91036 0.73533 0.74224 1.22734 0.95385 1.02679 1.04611 0.20579 1.82824 1.82990 1.83078 0.16582 0.16554 0.16480 0.53948 0.56109 0.57445 0.29344 0.27490 0.16965 0.74239 1.22708 0.95670 1.02490 1.01783 0.60428 1.82926 1.82820 1.82863 0.16427 0.16614 0.16565 0.56609 0.52695 0.53900 0.34118 0.45818 0.40041 1.13248 0.85931 0.94081 0.96252 1.24991 1.00393 1.13424 0.50079 0.27634 0.46032 1.13247 0.85933 0.93961 0.96679 0.97049 1.28922 1.12837 0.30362 0.50938 0.43019 1.13268 0.85911 0.95696 1.02077 1.17774 1.18062 0.96620 0.50204 0.49185 0.36529 1.13248 0.85935 0.94251 0.95794 1.06963 1.27678 1.03562 0.39839 0.50302 0.29913 1.13250 0.85931 0.94530 0.95589 1.13185 1.21710 1.02638 0.40048 0.47520 0.31841 1.15918 0.83128 0.80501 0.80069 0.99962 0.97897 1.12317 0.29437 0.29705 0.43502 1.17454 0.81409 0.75252 0.53514 0.90452 0.64580 0.95995 0.03347 0.01021 0.12408 1.17455 0.81411 0.75223 0.52870 0.78799 0.90578 0.81367 0.03287 0.08944 0.06735 1.17436 0.81424 0.73457 0.60605 0.75994 0.94524 0.91413 0.03260 0.17344 0.13448 1.17441 0.81415 0.72253 0.78892 0.75522 0.96860 0.89651 0.08702 0.26634 0.18163 1.17424 0.81433 0.72812 0.67997 0.87973 0.90721 0.92823 0.14325 0.17977 0.22891 1.17422 0.81428 0.72494 0.70390 0.90280 0.91970 0.89691 0.18073 0.20604 0.18149 1.17424 0.81435 0.72750 0.68306 0.92957 0.87958 0.90842 0.21869 0.14840 0.18630 1.17424 0.81431 0.72779 0.68207 0.88534 0.92121 0.90702 0.15692 0.21645 0.18225 1.17439 0.81437 0.75098 0.68836 0.99641 0.96809 0.65705 0.23111 0.19357 0.04345 1.17438 0.81441 0.74967 0.66740 0.81159 0.97797 0.83487 0.11381 0.20040 0.13151 0.51385 0.25056 0.51665 0.26466 0.48785 0.16873 0.51286 0.24454 0.51038 0.22430 0.50166 0.16601 0.50914 0.22887 0.50810 0.26800 0.50778 0.28552 0.51037 0.25185 0.50866 0.27886 0.50794 0.29309 0.50552 0.20492 0.50619 0.22767 0.50781 0.28543 0.50809 0.27618 0.51004 0.26602 0.50757 0.28562 0.50770 0.26322 0.50143 0.18697 0.51163 0.24728 0.51103 0.26209 0.51143 0.24219 0.50957 0.25433 0.50909 0.24645 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 42 43 44 45 S S P P O O O O O N 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 H H H H H H H H 0.022354 -0.228597 1.399798 0.612845 -0.520649 -0.529472 -0.653247 -0.474854 -0.462434 -0.724360 0.045674 0.033303 -0.289058 -0.655324 -0.663755 -0.704999 -0.670098 -0.667611 -0.517803 -0.476004 0.235598 0.218688 0.343425 0.242597 0.265316 0.332324 0.261987 0.223896 0.206703 0.237779 0.212481 0.198972 0.289563 0.266139 0.206761 0.215726 0.223943 0.206806 0.229084 0.311605 0.241089 0.226885 0.246378 0.236091 0.244456 0.00000 1.26875546e+00 3.47270080e-01 -9.43750171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2249 0.8827 -2.3988 4.1150 -155.3134 -143.9896 -150.4230 7.9381 13.5554 -0.9806 -5.4047 5.9191 -0.5144 7.9381 13.5554 -0.9806 322.8084 -75.3833 -44.8309 91.7024 -32.9215 -64.2912 41.7650 -26.9166 -28.4074 0.4596 -9542.2656 -2095.7906 -1465.7774 298.2581 555.2121 141.2530 -178.1709 105.5889 -156.1777 -1995.9846 -1800.4553 -595.7881 -13.1032 20.2504 64.7694 0 -2304.1965932 9.018E-9 6.653E-6 -4.0182782,4.4006853,-0.3824071,5.901751,10.0781209,-0.7290199 C01 [X(C10H25N1O5P2S2)] 1.2687555 0.3472701 -0.9437502 @ 0.000002186 0.000020184 -0.000028958 0.000000766 0.000003244 -0.000000415 -0.000020747 -0.000014229 -0.000008634 0.000008354 -0.000015759 0.000000670 0.000007086 -0.000006624 0.000011087 0.000016325 -0.000005102 0.000010100 0.000003979 0.000004384 0.000007109 -0.000010000 0.000000140 0.000000666 -0.000004327 0.000000584 0.000004025 0.000005169 -0.000000564 -0.000003897 -0.000000879 0.000012418 -0.000001299 -0.000012894 0.000000805 -0.000010983 -0.000017331 0.000004807 -0.000007597 0.000015695 -0.000006145 0.000012729 0.000002481 -0.000005517 0.000006278 0.000000334 -0.000000278 0.000004671 -0.000001014 0.000001453 0.000004108 0.000004090 0.000000266 0.000000204 -0.000002527 0.000001149 -0.000008226 0.000001351 -0.000000860 -0.000004171 -0.000001826 -0.000002318 0.000004917 -0.000000364 -0.000001293 0.000000856 0.000002180 -0.000000267 -0.000002206 0.000005511 0.000002342 -0.000009404 0.000007136 0.000005125 -0.000006953 -0.000001933 -0.000002316 -0.000007741 -0.000002327 0.000002340 -0.000006574 -0.000000366 -0.000005025 0.000006748 -0.000001242 -0.000001901 0.000008744 -0.000002263 -0.000001584 0.000006222 0.000000492 -0.000006269 0.000004422 -0.000000290 -0.000004046 0.000006827 0.000001459 -0.000002987 0.000002627 -0.000004434 0.000003696 0.000003650 -0.000002757 0.000001646 0.000002268 -0.000001542 -0.000000659 0.000005741 0.000002399 -0.000004035 -0.000001010 0.000000708 -0.000002064 0.000000103 0.000001324 -0.000003804 0.000002305 0.000000055 0.000008644 -0.000001520 -0.000003277 0.000011508 0.000002438 -0.000002676 0.000010435 0.000000640 0.000003359 0.000000831 -0.000002979 -0.000000689 -0.000000650 -0.000003684 0.000003265 -0.000001705 -0.000003904 340.1882219999999 AuxInfo=1/0/N:15,16,17,18,13,14,11,12,10,7,5,6,3,1;19,20,8,9,4,2/E:(1,2,3,4)(7,8)(11,12);(1,2)(3,4)/CRV:10.1,13.4,14.1;6.1/rA:45S1S1P4POOO1OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s4;s4;s3;s5;s6;s10;s1s13;s11;s11;s12;s12;s8;s9;s11;s12;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000089136 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C10H25NO5P2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.1882219999999 0 1 AuxInfo=1/0/N:15,16,17,18,13,14,11,12,10,7,5,6,3,1;19,20,8,9,4,2/E:(1,2,3,4)(7,8)(11,12);(1,2)(3,4)/CRV:10.1,13.4,14.1;6.1/rA:45S1S1P4POOO1OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s4;s4;s3;s5;s6;s10;s1s13;s11;s11;s12;s12;s8;s9;s11;s12;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27520.inp" -scrdir="/scratch/" chk=000089136-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 000089136 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 32 32 31 31 16 16 16 16 16 14 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 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 0 2 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 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 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| 0.000572 0.000090 0.076702 0.025672 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.151954e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2454.7123837669 282 628 282 97 97 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 45 45 45 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 0 0 0 0 340.1882219999999 AuxInfo=1/0/N:15,16,17,18,13,14,11,12,10,7,5,6,3,1;19,20,8,9,4,2/E:(1,2,3,4)(7,8)(11,12);(1,2)(3,4)/CRV:10.1,13.4,14.1;6.1/rA:45S1S1P4POOO1OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s4;s4;s3;s5;s6;s10;s1s13;s11;s11;s12;s12;s8;s9;s11;s12;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.673663 0.000000 5.150658 7.016126 0.000000 2.303619 2.060844 5.168047 0.000000 5.093412 6.764561 1.723111 4.805430 0.000000 6.662558 8.743973 1.732109 6.865930 2.688896 0.000000 5.430979 6.564250 1.597181 5.019236 2.803936 2.843104 0.000000 3.198565 3.288677 3.808735 1.729327 3.656789 5.530529 3.398526 0.000000 3.183842 3.277645 5.272686 1.743765 4.346239 6.823886 5.462059 2.523306 0.000000 4.200000 6.842770 1.722201 4.970434 2.720789 2.663496 2.800209 4.047113 5.275301 0.000000 5.930220 6.809522 2.796650 5.045622 1.511012 3.638603 3.232383 3.791180 4.387037 4.115533 0.000000 7.611568 9.620965 2.786693 7.871588 4.097032 1.511064 3.288440 6.445290 8.058440 3.514448 4.895773 0.000000 2.858441 5.681475 2.787869 3.931252 3.489629 4.082361 3.340807 3.360830 4.568811 1.474855 4.728206 4.850442 0.000000 1.909919 5.068180 3.572884 3.178936 3.520195 4.917544 4.291259 3.174924 3.464863 2.510661 4.656921 5.975160 1.545464 0.000000 7.386969 8.305804 3.463760 6.576248 2.485867 3.593617 3.934962 5.256915 5.878250 4.968928 1.535128 4.702176 5.877749 5.967408 0.000000 5.782332 6.435599 4.001144 4.728921 2.406532 4.936255 4.514720 3.927671 3.595957 4.947011 1.530204 6.300748 5.280656 4.745036 2.573786 0.000000 8.458324 9.953732 3.457805 8.338291 4.616369 2.490176 3.391775 6.744241 8.525450 4.631424 4.967356 1.534895 5.845049 6.945808 4.520102 6.479987 0.000000 8.598267 10.921811 3.999307 9.091951 5.068408 2.405235 4.770754 7.772192 9.166117 4.398358 5.953383 1.530896 5.806396 6.850430 5.565578 7.259339 2.570007 0.000000 4.139800 3.591799 4.221774 2.777958 4.528910 5.882718 3.248915 1.486250 3.902235 4.606472 4.550366 6.492315 3.960889 4.250061 5.836201 4.997970 6.574905 7.937624 0.000000 3.706892 3.696002 6.578888 2.744859 5.539601 8.050998 6.900576 3.944738 1.479869 6.404325 5.605312 9.346142 5.624860 4.291440 7.025933 4.565133 9.896368 10.357948 5.267381 0.000000 5.817967 6.262012 2.842100 4.672815 2.119445 3.947620 2.692861 3.208267 4.309890 4.244616 1.107411 4.989168 4.680197 4.771507 2.188429 2.178916 4.872537 6.242544 3.694619 5.665243 0.000000 7.157034 9.227954 2.834514 7.569127 4.419890 2.132914 3.109669 6.195569 7.982169 3.177181 5.343591 1.109442 4.339755 5.650865 5.422255 6.712604 2.179205 2.183133 6.117954 9.280373 5.294752 0.000000 4.725617 7.663041 2.365787 5.746345 3.136627 2.693921 3.669931 4.963494 5.895497 1.022168 4.624247 3.549522 2.161981 2.929261 5.306356 5.389114 4.875296 4.079707 5.612830 6.893310 4.946054 3.312494 0.000000 3.123834 6.188886 3.653908 4.630586 4.518027 4.705678 4.149513 4.264622 5.428241 2.112879 5.807016 5.254730 1.105012 2.195342 6.895537 6.367789 6.364301 6.065937 4.703755 6.356925 5.755778 4.581189 2.481659 0.000000 2.940884 5.074131 2.825061 3.492674 3.658196 4.334328 2.811154 2.675673 4.419196 2.092694 4.639665 4.968898 1.102776 2.176207 5.847790 5.274830 5.719645 6.135519 2.972023 5.622794 4.334720 4.396233 3.007869 1.778007 0.000000 2.483592 4.970949 3.252305 2.929914 2.735238 4.654565 4.017870 2.741348 2.757776 2.709686 3.717381 5.879216 2.193420 1.102440 5.082990 3.660591 6.709806 6.809259 4.027056 3.721714 3.914916 5.736105 3.185049 3.107653 2.590685 0.000000 2.441726 5.890914 4.187245 4.062940 4.037010 5.258099 5.151296 4.242416 4.114384 2.913587 5.285265 6.346572 2.219003 1.103842 6.486245 5.271057 7.471405 7.004662 5.353568 4.655681 5.578759 6.061752 2.951291 2.515813 3.107102 1.794120 0.000000 7.692376 8.928106 3.875603 7.098111 2.726123 3.712333 4.687379 5.932876 6.235917 5.172503 2.179869 4.926365 6.175844 6.147680 1.104053 2.822829 4.952503 5.517769 6.674150 7.240338 3.102571 5.737144 5.307767 7.152346 6.332989 5.264600 6.488988 0.000000 8.091124 8.583293 4.434843 7.010569 3.449691 4.625463 4.644567 5.705540 6.236788 5.982160 2.176290 5.612567 6.793241 6.819926 1.105948 2.846915 5.201771 6.496277 6.201967 7.344464 2.550758 6.338642 6.378598 7.839620 6.659963 5.877731 7.392168 1.795343 0.000000 7.695765 8.724018 3.159159 7.007754 2.761941 2.976135 3.497613 5.535667 6.547360 4.788789 2.192601 3.837527 5.840305 6.209370 1.104319 3.528341 3.472458 4.742597 5.895045 7.790376 2.525150 4.619138 5.127002 6.785703 5.765315 5.460162 6.757440 1.789998 1.791535 0.000000 6.120747 7.175687 4.363524 5.383962 2.644496 5.039620 5.187088 4.761825 4.095068 5.139246 2.176424 6.491078 5.585938 4.929771 2.829383 1.104847 6.817448 7.246859 5.933722 4.822906 3.095699 6.984487 5.379912 6.621243 5.785780 3.863736 5.232853 2.629271 3.209970 3.831413 0.000000 6.613195 6.735825 4.882548 5.261823 3.388670 5.762963 5.168674 4.477660 4.075491 5.966310 2.168774 7.048630 6.272004 5.747167 2.830904 1.106070 7.025487 8.038126 5.407511 4.950475 2.547308 7.510181 6.450233 7.370030 6.154587 4.660977 6.316758 3.178322 2.656170 3.843738 1.793212 0.000000 4.843902 5.407980 4.094774 3.695301 2.644426 5.319219 4.519198 3.138445 2.493095 4.756221 2.177669 6.672708 4.781374 4.056084 3.522017 1.102987 6.964164 7.704993 4.378851 3.520579 2.490324 6.917363 5.282414 5.852432 4.734125 2.967616 4.648479 3.829693 3.845365 4.355118 1.800532 1.793858 0.000000 7.956520 9.123107 3.144798 7.620035 4.321431 2.763702 2.623043 5.963236 7.896542 4.481925 4.504580 2.182212 5.512069 6.600492 4.251098 6.030612 1.103224 3.518911 5.657284 9.317519 4.188552 2.500111 4.947992 6.114503 5.198287 6.323516 7.266185 4.903354 4.842732 3.253601 6.532337 6.512365 6.438181 0.000000 9.269375 10.746005 4.428125 9.210919 5.694175 3.452814 4.212023 7.609013 9.512970 5.432898 6.052285 2.176248 6.596272 7.810305 5.582005 7.571321 1.106133 2.837041 7.293823 10.900309 5.892478 2.539249 5.643276 6.990533 6.434788 7.664355 8.328303 6.011373 6.199856 4.510711 7.923330 8.094104 8.035509 1.793120 0.000000 9.012147 10.447075 3.876596 8.776590 4.668498 2.727958 3.992308 7.183166 8.758584 5.201940 4.821134 2.179198 6.488260 7.425477 4.048963 6.297427 1.104751 2.818341 7.136167 10.092814 4.870011 3.096847 5.368191 7.100410 6.424144 7.054839 7.906626 4.378950 4.644993 2.965267 6.549195 6.752757 6.937946 1.800257 1.792552 0.000000 8.217819 10.847076 4.101665 8.972324 5.121146 2.646805 5.100822 7.809238 9.042749 4.077709 6.218675 2.184392 5.453538 6.442164 6.004727 7.395179 3.523564 1.103361 8.100509 10.144402 6.592724 2.510502 3.538766 5.587226 5.956744 6.514385 6.444381 5.848571 7.016481 5.324872 7.286898 8.272749 7.749259 4.350929 3.841412 3.827118 0.000000 9.412372 11.684622 4.880149 9.927320 6.078704 3.390309 5.422572 8.567654 10.114212 5.238908 6.907185 2.174348 6.572444 7.732672 6.476884 8.266992 2.829195 1.105446 8.586395 11.339613 7.100502 2.552122 4.959146 6.725265 6.829725 7.761495 7.908760 6.491609 7.344637 5.570068 8.304722 9.010779 8.705987 3.836033 2.647463 3.173701 1.794225 0.000000 9.127564 11.374562 4.360529 9.491737 5.105969 2.634369 5.226311 8.158597 9.376011 4.974445 5.834370 2.173772 6.436071 7.315112 5.197259 7.093893 2.826347 1.104037 8.419486 10.534047 6.251149 3.097111 4.624055 6.813282 6.789541 7.131318 7.437565 5.006089 6.073341 4.398495 6.984278 7.803834 7.676641 3.826292 3.202355 2.624987 1.790481 1.793433 0.000000 4.724038 4.678446 3.484485 3.636015 4.036051 5.040116 2.272562 2.039414 4.523710 4.142923 4.062849 5.536363 3.825421 4.405297 5.180765 4.829171 5.515019 7.019691 1.101388 5.967898 3.151931 5.198486 5.157854 4.609455 2.844978 4.146654 5.486549 6.066386 5.590646 5.076332 5.757426 5.269143 4.428961 4.572303 6.216505 6.092524 7.276415 7.628806 7.496290 0.000000 4.903564 3.446752 5.105568 3.138668 5.231526 6.726450 4.046781 2.129301 4.139903 5.649751 4.960710 7.333502 5.036842 5.188638 6.194548 5.267579 7.246072 8.809033 1.103093 5.425827 4.013767 7.025806 6.650337 5.790810 4.069460 4.857292 6.282511 7.099338 6.374266 6.320522 6.285939 5.461682 4.658502 6.260311 7.951742 7.733663 9.045260 9.446252 9.229663 1.830033 0.000000 3.888649 3.461963 4.714430 2.949824 5.246739 6.355374 3.766404 2.151377 4.415237 4.760890 5.488040 6.839462 3.877567 4.291937 6.779778 5.944178 7.036193 8.252819 1.105506 5.658138 4.694105 6.297973 5.752514 4.389181 2.827571 4.346796 5.365688 7.574439 7.222081 6.770974 6.813548 6.431507 5.257521 6.155150 7.661471 7.720283 8.336694 8.834890 8.852316 1.814020 1.806667 0.000000 4.585583 4.687672 6.782273 3.648364 5.513259 8.123232 7.230816 4.555883 2.053209 6.751673 5.441421 9.499789 6.177704 4.824411 6.739212 4.188486 10.019759 10.440938 5.928648 1.099867 5.658734 9.559212 7.160583 6.980560 6.257631 4.090763 5.086312 6.843304 6.987942 7.610333 4.284309 4.475349 3.278446 9.493391 11.066484 10.097683 10.246589 11.464930 10.502867 6.512047 6.054698 6.455849 0.000000 3.218343 4.016582 6.725726 3.009614 5.798534 8.154654 7.186401 4.355096 2.138128 6.268554 6.129346 9.438588 5.387199 3.937392 7.554537 5.187647 10.143353 10.362953 5.694042 1.105877 6.263405 9.307722 6.655940 5.974346 5.540329 3.594149 4.097588 7.684330 7.999407 8.266284 5.309187 5.732593 4.161390 9.635034 11.127533 10.396001 10.036096 11.341243 10.593362 6.387173 6.009877 5.922310 1.809876 0.000000 4.237060 3.252443 7.400302 2.979583 6.435473 8.942498 7.538172 4.343411 2.136540 7.268351 6.373388 10.185656 6.389201 5.137838 7.800900 5.340045 10.655005 11.269905 5.481633 1.105169 6.295406 10.076979 7.828617 7.081181 6.251408 4.645779 5.574836 8.101609 8.021347 8.559366 5.708475 5.567400 4.296596 9.999369 11.635652 10.877823 11.094599 12.224522 11.472482 6.311638 5.455388 5.815813 1.810285 1.813206 0.000000 C10H25NO5P2S2 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 0 0 0 0 340.1882219999999 AuxInfo=1/0/N:15,16,17,18,13,14,11,12,10,7,5,6,3,1;19,20,8,9,4,2/E:(1,2,3,4)(7,8)(11,12);(1,2)(3,4)/CRV:10.1,13.4,14.1;6.1/rA:45S1S1P4POOO1OONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s4;s4;s3;s5;s6;s10;s1s13;s11;s11;s12;s12;s8;s9;s11;s12;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4102171 0.1259475 0.1168902 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= 82301 LenC2= 14669 LenP2D= 42080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.30D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 260 260 263 264 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2303.43240595360 -2302.77260476241 0.659801191186 -2302.02574950927 0.746855253139 -2303.91490358720 -1.889154077931 -2304.07000759231 -0.155104005106 -2304.16965713057 -0.099649538258 -2304.19280181801 -0.023144687444 -2304.19533376542 -0.002531947413 -2304.19626133018 -0.000927564760 -2304.19643379730 -0.000172467119 -2304.19653670482 -0.000102907517 -2304.19655720597 -0.000020501147 -2304.19656219948 -0.000004993518 -2304.19656351291 -0.000001313424 -2304.19656443834 -0.000000925433 -2304.19656407535 0.000000362994 -2304.19656470493 -0.000000629583 -2304.19656474014 -0.000000035212 -2304.19656474399 -0.000000003847 -2304.19656474455 -0.000000000558 -2304.19656474452 0.000000000029 -2304.19656474460 -0.000000000086 -2304.19656474 22 2.295829835037e+03 -1.035482793298e+04 3.300089149433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738736. IVT= 261628 IEndB= 261628 NGot= 4160749568 MDV= 3364343285 LenX= 3364343285 LenY= 3364263320 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490377. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 4.04D+02 6.14D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 2.37D+02 3.43D+00. 135 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.02D+00 1.57D-01. 135 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 4.35D-04 2.65D-03. 79 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 9.41D-08 4.80D-05. 9 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 7.55D-12 3.23D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 1.42D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 631 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.391 9.494 201.237 17.554 7.214 196.033 459.584 4.475 361.020 82.418 30.270 405.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3500.200S 2017-06-15T17:59:43.000+02:00 -88.10157 -88.06810 -76.50477 -76.49509 -18.80434 -18.80265 -18.78521 -18.78035 -18.74019 -14.01952 -9.96677 -9.95527 -9.95473 -9.94763 -9.94301 -9.93617 -9.89358 -9.88632 -9.88324 -9.87628 -7.70160 -7.66862 -6.47385 -6.46569 -5.72482 -5.72048 -5.71102 -5.69502 -5.68155 -5.68082 -4.69052 -4.69007 -4.68935 -4.68251 -4.68170 -4.68094 -0.96662 -0.96016 -0.93447 -0.91957 -0.87453 -0.83515 -0.73241 -0.71508 -0.70127 -0.69463 -0.64494 -0.63800 -0.62701 -0.62237 -0.61753 -0.57812 -0.55663 -0.52959 -0.51908 -0.51198 -0.48088 -0.46182 -0.45476 -0.43970 -0.42897 -0.42226 -0.41100 -0.40814 -0.40041 -0.39849 -0.39696 -0.39211 -0.38216 -0.37990 -0.37523 -0.37148 -0.35337 -0.34844 -0.34681 -0.34421 -0.33567 -0.32729 -0.32314 -0.31891 -0.31610 -0.31535 -0.31177 -0.30444 -0.29248 -0.28871 -0.27805 -0.25591 -0.25516 -0.25141 -0.24646 -0.24102 -0.23324 -0.23304 -0.22255 -0.21519 -0.21126 -0.10692 -0.04371 -0.03520 -0.02889 -0.01330 0.01698 0.02113 0.04045 0.05399 0.06981 0.07666 0.08511 0.08866 0.09223 0.10259 0.10311 0.10810 0.11328 0.11633 0.12059 0.12568 0.12802 0.13770 0.14090 0.14569 0.15249 0.15436 0.16033 0.16501 0.16880 0.16948 0.17392 0.17884 0.18065 0.18662 0.19074 0.19493 0.19688 0.20225 0.20551 0.20750 0.20854 0.21525 0.22346 0.22489 0.24398 0.25084 0.25809 0.26853 0.27255 0.27785 0.28382 0.29404 0.29656 0.30100 0.30443 0.31096 0.32022 0.32233 0.32745 0.34089 0.34582 0.35249 0.35846 0.36192 0.36965 0.37817 0.38016 0.39007 0.39836 0.41971 0.42322 0.43786 0.44704 0.45506 0.46341 0.48045 0.48627 0.49909 0.50724 0.55560 0.55801 0.58094 0.58229 0.59522 0.59891 0.61274 0.62385 0.64966 0.65852 0.66705 0.67253 0.70033 0.71635 0.73070 0.75411 0.77698 0.78353 0.79648 0.81319 0.82475 0.83576 0.84263 0.85641 0.86229 0.86676 0.87376 0.88697 0.89684 0.91792 0.93619 0.94635 0.96064 0.96349 0.96728 0.98325 0.99127 1.00847 1.02180 1.03076 1.04189 1.04962 1.05498 1.06661 1.07392 1.08583 1.09204 1.11302 1.12152 1.12523 1.12882 1.13809 1.17184 1.18946 1.20841 1.23019 1.24170 1.24990 1.26364 1.28566 1.31138 1.33027 1.34930 1.41619 1.51369 1.58106 1.58848 1.61701 1.75030 4.60526 4.62425 4.68903 4.71269 4.75397 4.77467 5.11001 5.13151 5.13538 5.13773 5.18680 5.22069 6.21282 6.26744 7.27891 7.37031 22.46586 22.48156 22.48513 22.48994 22.50558 22.61642 22.62315 22.62979 22.63998 22.65224 31.45606 41.41442 41.46768 41.48076 41.49250 41.55469 166.57095 166.63059 191.46563 191.59958 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 42 43 44 45 S S P P O O O O O N 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 H H H H H H H H 0.022442 -0.228354 1.399955 0.612353 -0.520692 -0.529608 -0.653312 -0.474699 -0.462477 -0.724271 0.045812 0.033224 -0.288912 -0.655480 -0.663667 -0.705021 -0.669894 -0.667540 -0.517789 -0.475799 0.235518 0.218646 0.343393 0.242558 0.265314 0.332342 0.262011 0.223883 0.206696 0.237693 0.212483 0.198973 0.289545 0.266046 0.206752 0.215697 0.223943 0.206799 0.229068 0.311568 0.241085 0.226899 0.246345 0.236053 0.244422 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 S S P P O O O O O N C C C C C C C C C C 0.022442 -0.228354 1.399955 0.612353 -0.520692 -0.529608 -0.653312 -0.474699 -0.462477 -0.380879 0.281330 0.251870 0.218960 -0.061127 0.004605 -0.004020 0.018601 -0.007730 0.261762 0.251021 0.00000 -1.27451612e+00 9.93820175e-03 -9.98541125e-01 2.79391313e+02 9.49439161e+00 2.01236972e+02 1.75535859e+01 7.21352368e+00 1.96032608e+02 -6.3883 -0.0021 0.0010 0.0020 1.6764 5.4782 12.8508 14.9578 32.7428 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2432 13.7567 32.6285 36.5854 43.2282 45.9102 54.3005 64.7942 69.3550 82.1266 88.7415 108.0431 130.6421 135.3822 140.7616 149.0118 164.1261 172.4240 178.1279 188.0669 192.4707 195.1975 200.0837 212.7734 233.6536 239.2629 244.8489 254.5689 278.5992 290.7144 314.3651 340.6941 344.3216 350.0017 361.7590 382.7766 386.6910 414.4859 429.2645 432.6415 446.5706 480.7183 499.5801 529.7779 639.6708 650.2608 666.9586 680.0926 688.5017 731.0676 794.1649 827.7116 835.3009 903.3796 911.0403 928.4307 933.5627 937.5572 939.8005 946.9289 978.6732 993.8699 1023.2989 1032.6422 1092.5351 1094.2225 1106.3938 1114.7388 1122.1051 1127.1590 1153.1332 1153.4418 1156.2997 1167.7410 1181.4336 1182.0924 1239.5583 1284.0143 1322.8605 1329.5586 1331.2064 1336.0463 1342.2799 1377.9413 1382.6208 1391.0362 1392.8716 1398.1859 1421.6594 1434.6331 1442.5184 1453.7700 1454.2972 1457.2791 1463.0216 1464.1156 1465.5825 1468.9790 1470.5034 1471.1368 1472.3777 1475.5920 1488.5592 1491.5760 2977.4771 2979.4264 2983.2436 2983.9301 2984.4930 2986.7627 2991.7914 3010.8284 3019.3665 3028.1107 3077.9259 3079.3573 3080.4392 3085.0548 3086.3988 3088.8196 3091.6291 3095.1314 3098.2741 3101.8100 3102.4525 3111.7492 3118.7030 3129.0797 3554.7286 3.2088 3.8687 4.1432 3.6356 3.7623 5.4116 4.5869 3.5701 3.7941 3.5613 5.6529 5.5396 5.3437 1.9558 1.9790 4.1404 3.1691 2.7350 1.6853 2.2709 1.1502 1.2198 2.1185 4.0825 1.6834 2.6129 2.0075 1.3349 6.4281 2.9343 3.3213 4.1973 3.8013 3.5317 6.1775 2.8967 5.3260 2.8297 3.1427 3.0905 2.1084 2.9056 4.1361 16.5527 4.7221 9.6081 5.2110 5.1858 9.2577 1.6842 2.3754 5.8610 4.8076 2.9324 3.0187 1.2389 1.2713 1.3479 1.3148 10.7756 10.9859 1.8934 5.0993 3.6151 3.3627 1.6293 1.8371 1.2501 1.2334 1.2954 1.5440 1.6348 1.9543 1.2716 1.9352 1.9019 1.1939 1.1415 1.2210 1.2323 1.4136 1.4504 1.2303 1.2580 1.2487 1.2371 1.2256 1.2173 1.1192 1.1054 1.0753 1.0499 1.0482 1.0504 1.0552 1.0475 1.0468 1.0683 1.0508 1.0521 1.0525 1.0544 1.0480 1.0484 1.0303 1.0283 1.0354 1.0358 1.0843 1.0356 1.0369 1.0867 1.0632 1.0592 1.1050 1.0991 1.0987 1.0990 1.1004 1.1041 1.0989 1.1005 1.1013 1.1013 1.1008 1.1073 1.1071 1.1021 1.0764 0.0002 0.0004 0.0026 0.0029 0.0041 0.0067 0.0080 0.0088 0.0108 0.0142 0.0262 0.0381 0.0537 0.0211 0.0231 0.0542 0.0503 0.0479 0.0315 0.0473 0.0251 0.0274 0.0500 0.1089 0.0541 0.0881 0.0709 0.0510 0.2940 0.1461 0.1934 0.2870 0.2655 0.2549 0.4763 0.2501 0.4692 0.2864 0.3412 0.3408 0.2477 0.3956 0.6082 2.7372 1.1384 2.3937 1.3657 1.4132 2.5856 0.5304 0.8827 2.3658 1.9764 1.4100 1.4762 0.6292 0.6528 0.6981 0.6842 5.6928 6.1996 1.1019 3.1460 2.2713 2.3649 1.1494 1.3249 0.9153 0.9150 0.9697 1.2096 1.2815 1.5395 1.0216 1.5915 1.5658 1.0808 1.1088 1.2589 1.2834 1.4760 1.5254 1.3060 1.4073 1.4065 1.4104 1.4009 1.4020 1.3328 1.3405 1.3184 1.3074 1.3062 1.3143 1.3307 1.3229 1.3248 1.3582 1.3388 1.3416 1.3444 1.3527 1.3682 1.3743 5.3817 5.3783 5.4294 5.4337 5.6901 5.4431 5.4683 5.8039 5.7109 5.7224 6.1677 6.1404 6.1429 6.1628 6.1760 6.2065 6.1887 6.2114 6.2284 6.2430 6.2425 6.3169 6.3442 6.3579 8.0137 0.8384 0.1302 0.1649 0.2872 0.5820 0.1373 0.4320 1.4761 1.2993 4.8233 4.6638 1.1701 3.0486 1.4157 2.5204 9.3089 5.4994 1.4218 0.8263 0.4840 2.0970 0.6320 3.8618 1.7822 9.7145 3.0055 12.0613 1.9517 5.2877 8.0564 4.6256 2.1046 7.9510 12.3169 19.9777 16.3453 21.4363 14.3449 9.9329 48.5273 52.9804 50.5941 53.0650 113.6175 15.7899 54.3570 23.3123 166.8875 66.6483 58.5430 13.1105 377.8386 175.9884 117.7096 86.3661 1.2257 5.7784 0.3638 1.2835 233.2430 20.3490 21.4632 12.9777 84.3024 128.7698 101.9806 14.5109 0.0115 1.0686 1.6614 7.7169 5.6983 30.1714 6.6668 18.7543 12.2740 7.6868 28.0327 22.3282 7.4585 8.4138 4.4192 2.4042 29.2405 25.7930 43.9429 21.2781 22.9202 4.7687 11.3197 5.6978 6.3875 13.0837 6.0588 15.5896 5.2858 2.7954 12.7945 1.2315 20.2620 3.7936 12.3284 19.9835 12.7162 49.2839 36.7370 14.7896 16.6418 17.0024 34.2373 26.3182 7.1664 25.9565 9.8348 18.1750 6.1091 16.6729 42.8389 1.3675 31.0054 44.3407 21.2080 10.3667 16.4822 36.7218 4.6978 7.9985 9.6600 28.8812 16 16 15 15 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 0.02 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