Gaussian 09 GINC-KIMIK2067 CBGUSER 000295793 EM64L-G09RevD.01 18-Apr-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 321.6973999999998 0 1 AuxInfo=1/0/N:21,22,20,12,13,14,15,8,16,9,18,11,10,17,19,1,5,7,6,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.1/rA:38ClSOO1NN2N2CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5s6;s10;s9;s9;s12;s13;s7s11;s3s4s11;s1s14s15;s2s6s7;s3;s20;s2;s8;s8;s5;s12;s13;s14;s15;s16;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2138.inp" -scrdir="/scratch/" chk=000295793.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 000295793 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 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 20 20 20 21 21 21 22 22 22 18 19 22 17 20 17 8 10 25 10 19 16 19 9 23 24 12 13 11 16 17 14 26 15 27 18 28 18 29 30 21 31 32 33 34 35 36 37 38 1.7247 1.7507 1.7994 1.372 1.4742 1.2229 1.4871 1.3618 1.0375 1.4001 1.3473 1.3453 1.3834 1.5063 1.1177 1.1184 1.4031 1.4037 1.4368 1.417 1.4523 1.3972 1.0907 1.3968 1.0909 1.397 1.0902 1.3973 1.0903 1.1027 1.5124 1.1036 1.1035 1.0968 1.099 1.0991 1.0983 1.0983 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 17 8 8 10 10 16 5 5 5 9 9 23 8 8 12 5 5 6 10 10 16 9 9 14 9 9 15 12 12 18 13 13 18 7 7 11 3 3 4 1 1 14 2 2 6 3 3 3 21 21 31 20 20 20 33 33 34 2 2 2 36 36 37 2 3 5 5 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 20 10 25 25 19 19 9 23 24 23 24 24 12 13 13 6 11 11 16 17 17 14 26 26 15 27 27 18 28 28 18 29 29 11 30 30 4 11 11 14 15 15 6 7 7 21 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 104.1696 116.4209 121.9548 118.169 119.8758 116.8753 116.2688 109.2567 109.4617 109.6443 111.7569 111.3577 105.2871 120.0583 119.9223 120.0194 118.0264 122.0718 119.9018 117.4128 121.0635 121.5236 120.2591 120.1713 119.5694 120.2732 120.0722 119.6542 118.7052 120.6766 120.6179 118.6906 120.6927 120.6166 122.8069 117.2452 119.9479 120.7533 111.9585 127.2882 118.9772 118.9728 122.0501 119.8658 113.3998 126.7343 103.5532 107.5875 107.5091 113.8127 113.8188 109.9869 111.185 111.5079 111.4768 107.9216 107.9113 106.6253 112.0109 112.0115 107.7951 107.3714 108.7879 108.7865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 19 19 19 20 20 17 17 17 10 10 10 25 25 25 8 8 25 25 19 19 10 10 19 19 16 16 5 5 23 23 24 24 8 8 13 13 8 8 12 12 5 5 6 6 10 10 17 17 10 10 16 16 9 9 26 26 9 9 27 27 12 12 28 28 13 13 29 29 3 3 3 31 31 31 32 32 32 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 19 19 22 22 22 17 17 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 19 19 16 16 19 19 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 6 7 36 37 38 4 11 21 31 32 9 23 24 9 23 24 6 11 6 11 5 11 2 7 11 30 2 6 12 13 12 13 12 13 14 26 14 26 15 27 15 27 16 17 16 17 7 30 7 30 3 4 3 4 18 28 18 28 18 29 18 29 1 15 1 15 1 14 1 14 33 34 35 33 34 35 33 34 35 0.0126 179.9953 60.4915 -60.2241 -179.8656 0.0431 -179.9711 -179.4023 -58.5992 59.8243 -176.8366 60.4881 -54.5392 3.4174 -119.2578 125.7149 0.076 -179.9478 179.8177 -0.2061 179.976 -0.0008 -179.9887 0.0312 -0.013 -179.9916 179.994 -0.0248 -96.2696 83.7197 25.0234 -154.9873 142.4671 -37.5436 -179.4562 0.7149 0.5546 -179.2743 179.5225 -0.6878 -0.4882 179.3015 179.9923 -0.0131 -0.032 179.9626 0.0397 -179.9822 -179.9549 0.0231 179.9358 -0.0795 -0.0698 179.9149 -0.2391 179.9411 179.5908 -0.2289 0.1088 179.9699 -179.6818 0.1792 179.8832 -0.1464 -0.297 179.6735 -179.8181 0.2114 0.3207 -179.6498 179.5282 -59.9778 59.0684 63.0329 -176.473 -57.4268 -64.0675 56.4266 175.4728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 228 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 38 38 38 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= 14878 NPrTT= 74428 LenC2= 12024 LenP2D= 36710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.96D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00138 0.00212 0.00366 0.00585 0.01070 0.01206 0.01481 0.01568 0.01658 0.01867 0.02009 0.02042 0.02070 0.02087 0.02095 0.02114 0.02125 0.02128 0.02129 0.02144 0.02167 0.02188 0.02678 0.04218 0.04933 0.05313 0.05467 0.05617 0.05711 0.05829 0.06140 0.06731 0.09883 0.10068 0.10409 0.11002 0.11877 0.13476 0.14192 0.15499 0.15889 0.15995 0.16005 0.16005 0.16018 0.16025 0.16041 0.16047 0.16114 0.16259 0.19742 0.21602 0.22001 0.22277 0.22569 0.22893 0.23206 0.23711 0.24517 0.24889 0.24997 0.25012 0.25078 0.25169 0.25329 0.25841 0.26461 0.26967 0.28340 0.31200 0.31695 0.31770 0.31923 0.32120 0.33288 0.33303 0.33442 0.33655 0.33787 0.33813 0.33867 0.33903 0.33984 0.34093 0.34731 0.34765 0.34815 0.34845 0.35523 0.36606 0.38708 0.41444 0.41677 0.41789 0.41948 0.43638 0.44680 0.45511 0.46136 0.46548 0.47168 0.50353 0.53756 0.53874 0.55174 0.67388 0.90450 RFO step: Lambda=-3.00657701D-08. 1 2 3 0.00143687 0.00000127 0.00000000 0.00000088 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.44940 3.42166 3.55192 2.62731 2.82876 2.40653 2.77777 2.58011 1.95500 2.60436 2.55302 2.56618 2.60184 2.88518 2.09163 2.08755 2.67511 2.67998 2.74192 2.68202 2.77259 2.67237 2.07257 2.66678 2.07011 2.65872 2.06697 2.66306 2.06695 2.06680 2.88105 2.08777 2.08791 2.08854 2.08491 2.08487 2.07687 2.07695 2.08091 1.76114 2.02740 2.16568 2.11014 2.00736 2.05223 2.00331 1.97755 1.90469 1.85952 1.91316 1.92511 1.88083 2.10371 2.10517 2.07392 2.06819 2.12127 2.09372 2.03070 2.11507 2.13741 2.11322 2.09283 2.07713 2.11122 2.08781 2.08415 2.06969 2.11024 2.10324 2.07210 2.11027 2.10082 2.16366 2.03543 2.08409 2.12862 1.97763 2.17694 2.07942 2.07754 2.12621 2.08537 1.97506 2.22274 1.86082 1.88898 1.88842 1.96749 1.96668 1.88847 1.91345 1.93730 1.93759 1.89049 1.89055 1.89320 1.91764 1.91667 1.84056 1.91961 1.93410 1.93388 -0.00539 3.14002 1.04271 -1.07091 3.12788 -0.00080 3.14100 -3.13298 -1.01204 1.03052 -1.99173 2.15458 0.12830 1.14786 -0.98903 -3.01530 0.02152 -3.12122 -3.11817 0.02228 -3.13974 0.00299 -3.13916 -0.00198 0.00118 -3.14036 3.13729 -0.00013 -2.34601 0.82597 -0.21384 2.95814 1.85439 -1.25681 -3.10474 0.03902 0.00700 -3.13242 3.10672 -0.03768 -0.00499 3.13378 3.14072 0.00101 -0.00204 3.14144 -0.00013 3.14140 3.13956 -0.00210 3.13588 -0.00551 -0.00372 3.13808 -0.00392 -3.13937 3.13552 0.00007 -0.00002 -3.14066 -3.13881 0.00374 -3.13857 -0.00130 -0.00310 3.13418 3.14052 0.00324 -0.00202 -3.13930 -3.13802 -1.05015 1.05703 1.07488 -3.12044 -1.01326 -1.06888 1.01899 3.12617 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00004 -0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 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 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00007 -0.00002 0.00007 0.00001 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-0.00254 0.00077 0.00088 0.00073 0.00085 0.00096 0.00081 0.00010 0.00002 0.00002 -0.00005 0.00006 0.00014 -0.00029 0.00003 0.00041 -0.00017 0.00000 -0.00030 0.00027 0.00021 0.00012 0.00006 0.00028 0.00022 -0.00010 -0.00012 -0.00004 -0.00006 0.00007 0.00005 0.00002 -0.00001 0.00005 -0.00005 -0.00003 -0.00013 -0.00027 0.00034 -0.00016 0.00044 -0.00004 0.00000 -0.00014 -0.00011 0.00003 0.00000 0.00005 0.00003 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00060 -0.00054 -0.00054 -0.00048 -0.00043 -0.00043 -0.00042 -0.00037 -0.00037 3.44940 3.42167 3.55187 2.62734 2.82874 2.40653 2.77776 2.58013 1.95498 2.60432 2.55298 2.56617 2.60185 2.88525 2.09160 2.08754 2.67519 2.67991 2.74192 2.68203 2.77259 2.67232 2.07257 2.66684 2.07012 2.65879 2.06698 2.66300 2.06695 2.06680 2.88104 2.08778 2.08791 2.08854 2.08490 2.08489 2.07687 2.07696 2.08091 1.76112 2.02740 2.16567 2.11018 2.00734 2.05226 2.00330 1.97762 1.90457 1.85951 1.91310 1.92505 1.88101 2.10362 2.10526 2.07391 2.06820 2.12127 2.09371 2.03069 2.11506 2.13743 2.11321 2.09280 2.07717 2.11123 2.08783 2.08411 2.06969 2.11028 2.10320 2.07210 2.11020 2.10089 2.16367 2.03543 2.08408 2.12862 1.97762 2.17694 2.07939 2.07758 2.12621 2.08539 1.97505 2.22274 1.86086 1.88891 1.88851 1.96739 1.96674 1.88844 1.91345 1.93732 1.93758 1.89053 1.89052 1.89319 1.91762 1.91672 1.84056 1.91961 1.93410 1.93384 -0.00502 3.14011 1.04200 -1.07164 3.12716 -0.00065 3.14118 -3.13538 -1.01457 1.02798 -1.99096 2.15546 0.12903 1.14870 -0.98807 -3.01450 0.02162 -3.12120 -3.11814 0.02223 -3.13967 0.00312 -3.13945 -0.00194 0.00159 -3.14053 3.13730 -0.00043 -2.34574 0.82618 -0.21371 2.95821 1.85467 -1.25659 -3.10483 0.03890 0.00697 -3.13248 3.10680 -0.03764 -0.00498 3.13378 3.14077 0.00095 -0.00207 3.14131 -0.00039 -3.14144 3.13939 -0.00166 3.13584 -0.00551 -0.00386 3.13797 -0.00389 -3.13937 3.13558 0.00010 -0.00001 -3.14066 -3.13877 0.00376 -3.13858 -0.00130 -0.00308 3.13420 3.14051 0.00322 -0.00202 -3.13931 -3.13862 -1.05070 1.05648 1.07439 -3.12086 -1.01369 -1.06930 1.01862 3.12580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.007243 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.549918e-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 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 20 20 20 21 21 21 22 22 22 18 19 22 17 20 17 8 10 25 10 19 16 19 9 23 24 12 13 11 16 17 14 26 15 27 18 28 18 29 30 21 31 32 33 34 35 36 37 38 1.8253 1.8107 1.8796 1.3903 1.4969 1.2735 1.4699 1.3653 1.0345 1.3782 1.351 1.358 1.3768 1.5268 1.1068 1.1047 1.4156 1.4182 1.451 1.4193 1.4672 1.4142 1.0968 1.4112 1.0955 1.4069 1.0938 1.4092 1.0938 1.0937 1.5246 1.1048 1.1049 1.1052 1.1033 1.1033 1.099 1.0991 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 17 8 8 10 10 16 5 5 5 9 9 23 8 8 12 5 5 6 10 10 16 9 9 14 9 9 15 12 12 18 13 13 18 7 7 11 3 3 4 1 1 14 2 2 6 3 3 3 21 21 31 20 20 20 33 33 34 2 2 2 36 36 37 2 3 5 5 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 20 10 25 25 19 19 9 23 24 23 24 24 12 13 13 6 11 11 16 17 17 14 26 26 15 27 27 18 28 28 18 29 29 11 30 30 4 11 11 14 15 15 6 7 7 21 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 100.9056 116.1615 124.084 120.9023 115.0135 117.5843 114.7812 113.3052 109.1307 106.5425 109.6158 110.3008 107.7633 120.5337 120.6172 118.8267 118.4988 121.5397 119.9614 116.3507 121.1846 122.4646 121.0783 119.9105 119.011 120.9642 119.6227 119.413 118.5843 120.9081 120.5067 118.7225 120.9096 120.3678 123.9685 116.6217 119.4098 121.9611 113.3097 124.7292 119.1422 119.0345 121.8228 119.4831 113.1627 127.3537 106.6172 108.2304 108.1982 112.7288 112.6827 108.2012 109.6328 110.9991 111.0156 108.3171 108.3208 108.4722 109.8725 109.8168 105.4561 109.9857 110.8159 110.8032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 19 19 19 20 20 17 17 17 10 10 10 25 25 25 8 8 25 25 19 19 10 10 19 19 16 16 5 5 23 23 24 24 8 8 13 13 8 8 12 12 5 5 6 6 10 10 17 17 10 10 16 16 9 9 26 26 9 9 27 27 12 12 28 28 13 13 29 29 3 3 3 31 31 31 32 32 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 19 19 22 22 22 17 17 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 19 19 16 16 19 19 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 6 7 36 37 38 4 11 21 31 32 9 23 24 9 23 24 6 11 6 11 5 11 2 7 11 30 2 6 12 13 12 13 12 13 14 26 14 26 15 27 15 27 16 17 16 17 7 30 7 30 3 4 3 4 18 28 18 28 18 29 18 29 1 15 1 15 1 14 1 14 33 34 35 33 34 35 33 34 -0.3087 179.9097 59.7428 -61.3585 179.2142 -0.0456 179.9659 -179.5066 -57.9854 59.0446 -114.1175 123.4483 7.3512 65.7673 -56.667 -172.7641 1.2331 -178.8327 -178.6578 1.2765 -179.8936 0.1711 -179.8605 -0.1132 0.0676 -179.9291 179.7535 -0.0073 -134.4164 47.3248 -12.252 169.4892 106.249 -72.0099 -177.8884 2.2358 0.4012 -179.4745 178.0022 -2.1592 -0.286 179.5526 179.95 0.0578 -0.1167 179.9911 -0.0074 -180.0108 179.8834 -0.12 179.6724 -0.3158 -0.2131 179.7986 -0.2246 -179.8727 179.6522 0.0042 -0.0014 -179.9466 -179.8403 0.2144 -179.827 -0.0743 -0.1775 179.5752 179.9386 0.1857 -0.1159 -179.8688 -179.7956 -60.1694 60.5632 61.5858 -178.788 -58.0554 -61.2425 58.3837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.6973999999998 AuxInfo=1/0/N:21,22,20,12,13,14,15,8,16,9,18,11,10,17,19,1,5,7,6,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.1/rA:38ClSOO1NN2N2CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5s6;s10;s9;s9;s12;s13;s7s11;s3s4s11;s1s14s15;s2s6s7;s3;s20;s2;s8;s8;s5;s12;s13;s14;s15;s16;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.255396 0.000000 9.687859 6.536318 0.000000 7.432504 6.756931 2.256894 0.000000 6.653748 5.055985 4.265903 2.747209 0.000000 8.762087 2.688738 4.794593 4.340345 2.367844 0.000000 10.822903 2.627278 4.051270 4.816338 4.172541 2.441001 0.000000 6.006167 5.259012 5.752419 4.132430 1.487076 2.806869 5.096735 0.000000 4.499899 6.761727 6.438901 4.449655 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1.17435 0.81405 0.75308 0.50401 0.91076 0.79445 0.92572 0.07581 0.19046 0.06647 1.17435 0.81406 0.75313 0.50436 0.90448 0.79736 0.92899 0.04113 0.20524 0.08833 1.17445 0.81395 0.77087 0.54675 0.94958 0.91071 0.71045 0.17547 0.10998 0.19218 1.17447 0.81379 0.80061 0.19055 0.83648 0.91089 0.76023 0.07929 0.05234 0.16094 1.17439 0.81398 0.75596 0.60708 0.80071 0.82831 0.96704 -0.02279 0.20584 0.01528 1.17439 0.81420 0.77898 0.52608 0.88416 0.90487 0.78205 0.26628 0.05848 0.24533 1.17443 0.81419 0.75288 0.59368 0.93772 0.66659 0.97979 0.07808 0.02310 0.20239 1.17419 0.81434 0.72695 0.67616 0.87420 0.92069 0.93837 0.13257 0.19770 0.22812 1.17418 0.81435 0.72577 0.80897 0.87311 0.90203 0.96680 0.13995 0.19337 0.26663 0.50751 0.25839 0.50586 0.25795 0.46606 0.14507 0.51704 0.23502 0.51671 0.23250 0.51359 0.22854 0.51354 0.22852 0.50778 0.21124 0.51369 0.25819 0.51382 0.25805 0.51087 0.27520 0.51030 0.25672 0.51016 0.25680 0.50583 0.21907 0.50574 0.21868 0.50618 0.24153 1.8006 -0.5716 0.1007 1.8918 -167.5800 -125.2111 -135.5942 16.5528 0.5132 0.6309 -24.7849 17.5840 7.2009 16.5528 0.5132 0.6309 -53.1452 -54.0831 -4.1228 -72.3685 -79.6698 5.9856 11.5367 -20.2096 -0.3791 4.0384 -11821.9581 -4257.5488 -388.1716 540.7181 78.2668 311.8138 8.2178 42.9769 24.2544 -2643.8441 -1761.7360 -908.2212 18.3518 11.4190 88.8192 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 0 321.6973999999998 AuxInfo=1/0/N:21,22,20,12,13,14,15,8,16,9,18,11,10,17,19,1,5,7,6,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.1/rA:38ClSOO1NN2N2CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5s6;s10;s9;s9;s12;s13;s7s11;s3s4s11;s1s14s15;s2s6s7;s3;s20;s2;s8;s8;s5;s12;s13;s14;s15;s16;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.827596 0.000000 10.053664 6.659648 0.000000 8.266810 6.826223 2.330059 0.000000 6.904698 5.096428 4.303193 2.712501 0.000000 8.026977 2.740730 4.836020 4.325012 2.357777 0.000000 9.954519 2.671213 4.136895 4.877564 4.192344 2.445007 0.000000 6.169764 5.338965 5.772677 4.051832 1.469931 2.846803 5.142224 0.000000 4.643496 6.200480 6.536972 4.683372 2.503500 3.872963 6.110418 1.526772 0.000000 7.789178 4.015383 3.742507 2.950435 1.365336 1.378165 2.827395 2.504848 3.549819 0.000000 8.742410 4.538052 2.387460 2.429672 2.458042 2.449891 2.451956 3.835739 4.773003 1.450962 0.000000 4.108370 7.450274 7.686536 5.635789 3.688914 5.194859 7.488087 2.555595 1.415607 4.865455 6.068550 0.000000 4.107229 6.064258 6.462309 4.877503 3.015075 3.960148 5.923305 2.558866 1.418184 3.709750 4.762961 2.439500 0.000000 2.795102 8.413680 8.629102 6.592089 4.873061 6.292364 8.513744 3.861806 2.463856 5.988802 7.123657 1.414159 2.829590 0.000000 2.795476 7.201994 7.545197 5.946841 4.376835 5.306682 7.160532 3.860804 2.462135 5.082594 6.036293 2.826967 1.411198 2.460958 0.000000 9.752334 3.932233 2.780305 3.710133 3.707294 2.770295 1.357965 4.942783 5.894767 2.438789 1.419262 7.250017 5.741880 8.279538 6.981348 0.000000 8.897641 6.004988 1.390313 1.273483 2.926296 3.795046 3.792577 4.393271 5.178286 2.542156 1.467191 6.322367 5.214372 7.314277 6.368174 2.530307 0.000000 1.825342 8.282024 8.545028 6.705741 5.124338 6.313709 8.347873 4.344482 2.818156 6.053037 7.085907 2.425528 2.426689 1.406933 1.409229 8.139589 7.311593 0.000000 9.099540 1.810664 4.915473 5.031502 3.577332 1.351002 1.376834 4.197663 5.169822 2.334281 2.729040 6.513094 5.075967 7.554849 6.343654 2.303718 4.196230 7.458172 0.000000 10.544476 8.146514 1.496916 2.737096 5.265148 6.196539 5.632966 6.695241 7.334142 4.990070 3.763377 8.333148 7.294380 9.194256 8.251907 4.277000 2.451312 9.137957 6.386336 0.000000 11.879277 8.845566 2.422894 4.227885 6.630062 7.239171 6.204086 8.086640 8.753659 6.164150 4.799754 9.805602 8.623476 10.650610 9.559624 4.916678 3.717401 10.519034 7.186376 1.524585 0.000000 8.827591 1.879595 7.626153 7.217394 4.921238 2.909304 4.124780 4.626344 5.342729 4.268956 5.282645 6.390893 5.378879 7.308995 6.433497 5.142754 6.686498 7.305562 2.845899 9.044720 9.970779 0.000000 6.627721 6.071749 6.203804 4.330575 2.110024 3.640022 5.868778 1.106842 2.165819 3.228684 4.449318 2.634517 3.456378 4.045372 4.624624 5.607780 4.833386 4.832791 4.959745 7.002537 8.431803 5.285724 0.000000 6.613880 4.477073 6.192326 4.783301 2.075019 2.322503 4.757499 1.104682 2.172943 2.554477 4.000483 3.190606 2.951443 4.423247 4.249871 4.852202 4.871438 4.822746 3.615538 7.280944 8.583703 3.577873 1.786473 0.000000 7.003655 5.996196 3.854161 1.876439 1.034539 3.266423 4.739919 2.189284 2.918883 2.031972 2.579271 3.917955 3.401487 5.022392 4.623161 3.978938 2.478139 5.289722 4.364538 4.578478 6.027249 5.940520 2.539637 3.022790 0.000000 4.964647 7.834326 8.018061 5.890863 3.976349 5.561896 7.897382 2.762654 2.180640 5.216923 6.431557 1.096756 3.436940 2.169588 3.923682 7.645912 6.641527 3.417081 6.906127 8.620488 10.117325 6.713682 2.383391 3.390231 4.165764 0.000000 4.965676 5.286514 5.778243 4.523765 2.779408 3.278520 4.992661 2.761346 2.178779 3.084944 4.015774 3.433379 1.095456 3.925038 2.170229 4.847962 4.614830 3.419722 4.239108 6.734557 7.969150 4.878348 3.815165 2.972240 3.253280 4.344694 0.000000 2.924670 9.397264 9.560467 7.440373 5.808580 7.292701 9.554264 4.741754 3.457278 6.981579 8.118906 2.187531 3.923347 1.093792 3.449208 9.307769 8.244784 2.176751 8.574984 10.046339 11.524677 8.201511 4.735256 5.302002 5.900757 2.507987 5.018781 0.000000 2.921825 7.409276 7.778851 6.413212 5.065984 5.745583 7.338744 4.742208 3.456391 5.572724 6.378851 3.920713 2.184865 3.447889 1.093784 7.189611 6.721065 2.177336 6.619773 8.483952 9.693933 6.782901 5.595935 5.046387 5.297014 5.017401 2.511090 4.346325 0.000000 10.567960 4.761708 2.430526 4.030355 4.618427 3.863749 2.090765 5.935630 6.850395 3.440594 2.175999 8.191145 6.644559 9.189246 7.825846 1.093705 2.758663 9.005733 3.293097 3.845097 4.175534 6.135711 6.559023 5.916634 4.719480 8.589716 5.731895 10.214714 7.963955 0.000000 9.849240 8.498858 2.120398 2.667553 5.251598 6.408884 6.084025 6.623979 7.039138 5.149783 4.067728 7.976456 6.888829 8.700089 7.702091 4.746002 2.701778 8.557513 6.723502 1.104801 2.201481 9.277379 6.982648 7.306040 4.478260 8.343916 6.386767 9.532690 7.876680 4.434059 0.000000 10.746980 8.500934 2.120038 2.680994 5.258224 6.412809 6.084416 6.623620 7.356887 5.154742 4.072341 8.244524 7.522087 9.178950 8.526117 4.747553 2.708936 9.286947 6.725277 1.104877 2.200971 9.280074 6.755776 7.267695 4.494741 8.395455 7.081421 9.962316 8.883872 4.434554 1.789945 0.000000 12.392375 9.928772 3.395349 4.865447 7.427722 8.230642 7.297558 8.857037 9.458166 7.093068 5.781003 10.422402 9.349840 11.216099 10.214222 5.996714 4.579883 11.101972 8.247868 2.162898 1.105209 11.007580 9.138337 9.435722 6.727518 10.706999 8.764734 12.037669 10.348514 5.279232 2.551042 2.548217 0.000000 12.580968 8.686763 2.676156 4.657591 6.879572 7.272849 6.040946 8.334472 9.162762 6.294990 4.900222 10.247302 9.122692 11.193115 10.160404 4.828243 3.997191 11.133163 7.100143 2.178793 1.103287 9.905328 8.630650 8.739538 6.366311 10.491819 8.439004 12.076601 10.343932 4.001113 3.115372 2.550111 1.790296 0.000000 11.824688 8.689845 2.679690 4.651411 6.877357 7.273636 6.045750 8.337537 8.912039 6.294635 4.900365 10.034815 8.610515 10.805547 9.481646 4.831677 3.995203 10.534109 7.103316 2.178985 1.103267 9.907498 8.811816 8.774777 6.356874 10.452438 7.868119 11.726095 9.495087 4.005896 2.548996 3.115214 1.790322 1.790469 0.000000 7.794280 2.478942 7.515304 6.925772 4.544660 2.790760 4.328336 4.147924 4.595058 4.046211 5.161836 5.650507 4.467356 6.445194 5.427088 5.196005 6.498082 6.326711 3.019177 8.885677 9.884656 1.099032 4.942531 3.161145 5.555646 6.108173 3.992463 7.364846 5.734291 6.221974 8.988516 9.167326 10.892998 9.941333 9.781153 0.000000 8.921976 2.478209 7.535991 6.955505 4.576844 2.818252 4.338735 4.170746 5.091797 4.074671 5.185932 6.044838 5.416012 7.099512 6.566067 5.212837 6.523528 7.304513 3.033262 8.907868 9.904921 1.099073 4.638131 3.092692 5.594112 6.198975 5.052342 7.933323 7.075331 6.236887 9.188850 9.013149 10.913566 9.797268 9.963635 1.800424 0.000000 9.445830 2.418395 8.658395 8.316142 6.008766 4.001062 4.971366 5.627539 6.256147 5.366565 6.340704 7.213230 6.258124 8.051159 7.199349 6.093843 7.761270 8.024384 3.793372 10.095140 10.972748 1.101170 6.242542 4.553029 7.032292 7.521110 5.795402 8.895344 7.494425 7.037185 10.340943 10.346242 12.024066 10.875203 10.874993 1.811240 1.811135 0.000000 0.2473123 0.1197169 0.0882539 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 74428 LenC2= 12085 LenP2D= 36951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.28D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1752.30730389227 -1752.31558257633 -0.008278684054 -1752.59731669855 -0.281734122224 -1752.51169892517 0.085617773378 -1752.69928748304 -0.187588557867 -1752.70629989477 -0.007012411731 -1752.70719018599 -0.000890291224 -1752.70758153683 -0.000391350832 -1752.70760255205 -0.000021015220 -1752.70763126585 -0.000028713805 -1752.70763432117 -0.000003055320 -1752.70763241486 0.000001906315 -1752.70763550572 -0.000003090867 -1752.70763560348 -0.000000097754 -1752.70763560807 -0.000000004590 -1752.70763560834 -0.000000000275 -1752.70763560845 -0.000000000105 -1752.70763560837 0.000000000081 -1752.70763561 18 1.747001386109e+03 -7.959680938466e+03 2.542508033090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.08394249e-01 -2.24900086e-01 3.96045660e-02 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 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042861539 -0.017192142 -0.001535434 -0.035906531 0.010113469 -0.000764601 -0.016725906 0.000956075 -0.000261356 0.068086424 -0.016274201 0.001337258 0.008390464 0.006570779 -0.000552409 0.014132834 -0.012939366 0.000576651 -0.007278856 0.010793601 -0.000229414 -0.010452809 0.007693158 0.000141209 -0.010198569 0.007714070 0.001252365 -0.004885765 0.010492970 -0.000372530 -0.002275663 0.003092620 -0.000051250 -0.001829544 0.001299570 0.004976847 -0.002758833 0.000306656 -0.005077410 0.002081193 -0.000629422 0.007768300 0.000518659 -0.001817552 -0.007984681 -0.000217870 -0.003081242 -0.000000499 -0.045845313 0.016220108 -0.000948873 -0.020914757 0.008446393 0.001007593 0.005355153 -0.025276686 0.000438821 -0.001876006 0.001813743 -0.000167304 -0.005799417 -0.007123283 0.000007510 0.027215879 0.012472643 0.000287357 0.000988499 -0.004748542 -0.004583491 -0.000012886 -0.005648182 0.004799287 -0.008952264 0.003882226 -0.000170809 -0.001686166 0.001468668 0.002586284 -0.001844547 0.001039543 -0.002586452 0.002108108 -0.000579404 0.001618854 0.001860813 -0.000774269 -0.001785335 0.004605292 0.004484306 0.000019706 0.001308293 -0.003932877 0.001135795 0.001441354 -0.004077969 -0.000919884 0.001199550 -0.005543092 0.000106012 0.000364424 0.001081188 0.003870742 0.000620380 0.000975499 -0.003858591 0.000029183 -0.001339646 -0.002247889 -0.000067951 -0.001296448 0.002251015 -0.003638388 0.001357038 -0.000083394 0.068086424 0.011464947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1752.72567928037 -1752.72570117882 -0.000021898447 -1752.72570119712 -0.000000018305 -1752.72570122607 -0.000000028949 -1752.72570124304 -0.000000016969 -1752.72570124590 -0.000000002856 -1752.72570124599 -0.000000000097 -1752.72570124602 -0.000000000028 -1752.72570125 8 1.746127349003e+03 -7.958875817485e+03 2.542589375755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -100.705370 -88.102996 -18.814461 -18.771541 -14.038072 -14.014888 -14.008167 -10.042630 -10.010114 -10.002809 -9.973039 -9.965386 -9.960492 -9.950508 -9.938897 -9.932366 -9.927875 -9.927155 -9.925830 -9.923894 -9.923197 -9.902344 -9.184389 -7.704114 -7.010125 -6.996445 -6.996094 -5.727259 -5.721618 -5.714109 -1.016543 -0.939573 -0.929886 -0.881088 -0.819693 -0.813666 -0.772005 -0.756823 -0.726025 -0.709263 -0.697026 -0.693989 -0.641040 -0.639123 -0.592527 -0.587905 -0.575157 -0.570974 -0.543311 -0.531483 -0.496001 -0.489659 -0.474694 -0.469632 -0.451376 -0.444766 -0.429484 -0.420964 -0.415491 -0.414339 -0.401686 -0.395352 -0.391769 -0.389916 -0.387361 -0.374702 -0.372020 -0.366667 -0.357418 -0.353080 -0.351545 -0.337610 -0.328718 -0.324332 -0.315132 -0.312618 -0.301796 -0.291453 -0.284155 -0.271361 -0.266405 -0.266292 -0.246036 -0.241940 -0.228250 -0.216819 -0.210655 -0.205614 -0.098342 -0.062861 -0.057638 -0.051790 -0.019020 -0.017429 -0.000181 0.032160 0.043524 0.072573 0.079528 0.083673 0.088252 0.091874 0.093374 0.104434 0.112638 0.122676 0.132183 0.135346 0.137617 0.146304 0.149818 0.154330 0.156464 0.158200 0.162218 0.163902 0.168482 0.179087 0.182197 0.186849 0.190587 0.197186 0.203268 0.217849 0.229549 0.233784 0.241331 0.243441 0.252800 0.262510 0.263840 0.269065 0.270774 0.272039 0.281769 0.284220 0.291230 0.295729 0.299497 0.306383 0.317451 0.319136 0.323950 0.330177 0.339405 0.341413 0.344140 0.350445 0.354582 0.358554 0.372794 0.382008 0.384914 0.388837 0.392445 0.401435 0.404457 0.410154 0.415073 0.422059 0.425361 0.429418 0.436619 0.443296 0.453489 0.464834 0.473114 0.482548 0.498933 0.504794 0.521809 0.527645 0.536924 0.544435 0.556068 0.578976 0.599580 0.603200 0.605852 0.617659 0.624337 0.630416 0.662255 0.665878 0.674532 0.685409 0.701775 0.711633 0.715413 0.722442 0.731242 0.749317 0.760146 0.781918 0.785535 0.809243 0.828059 0.831200 0.854906 0.863919 0.873691 0.884989 0.891584 0.924979 0.940836 0.951728 0.957315 0.965385 0.975692 0.990630 0.999658 1.025917 1.033752 1.048890 1.055055 1.058121 1.072823 1.076023 1.077450 1.081114 1.104351 1.136888 1.147233 1.173030 1.176380 1.221543 1.228575 1.245334 1.267433 1.300338 1.307833 1.372824 1.425207 1.432711 1.468864 1.556180 1.676049 1.757872 5.110847 5.122450 5.194171 5.872518 5.903611 5.907719 7.426467 8.799180 22.272589 22.334402 22.435341 22.484867 22.499484 22.543881 22.556184 22.561206 22.588920 22.596605 22.619489 22.643506 22.684797 22.702887 22.762162 31.501339 31.512629 31.565118 41.507873 41.547879 191.681312 217.699969 137.016900 121.096015 29.115584 29.117317 22.044438 22.044814 22.045699 15.956042 15.955689 15.956188 15.956701 15.959727 15.954194 15.957116 15.952235 15.955518 15.954843 15.954733 15.954909 15.956246 15.954591 15.956519 21.398075 18.392581 20.479096 20.497502 20.497549 17.452744 17.461518 17.472178 2.466576 2.601691 1.995017 1.929848 2.004661 1.949253 2.122129 1.906054 1.810855 1.729621 1.625208 1.815792 1.733727 1.746239 1.729969 1.737813 1.731121 1.513094 1.579379 1.608338 1.515723 1.670881 1.686787 1.447881 1.388890 1.160651 1.627457 1.533124 1.556118 1.195668 1.762086 1.237481 1.342252 1.382046 1.227722 1.332406 1.258518 1.553216 1.242313 1.459181 1.236088 1.620097 1.240736 1.420694 1.440118 2.041994 1.903231 1.755442 1.467653 2.379065 2.230367 2.158514 1.151782 2.326456 1.757582 1.813914 1.899187 1.836710 1.933952 1.815715 1.406220 1.616502 2.231410 2.580764 1.975594 2.576715 2.288139 1.761095 1.246323 1.718776 1.771436 1.308457 1.332013 1.266426 1.302156 1.329290 1.299924 1.194376 1.385806 1.397662 1.422066 1.230360 1.135187 1.330322 1.580016 1.507554 1.503399 1.732333 1.179108 1.091340 1.781428 1.403196 1.196835 2.183509 1.249732 1.475483 1.530413 1.351911 1.497922 1.338218 1.423014 1.407889 1.492178 1.366061 1.569687 1.485139 1.467390 1.722784 1.912369 1.597719 1.604210 1.840056 1.475876 1.397688 1.803706 1.798519 1.914514 2.441758 1.862099 2.079026 1.852834 1.689716 2.134007 2.023296 1.590528 2.123238 1.875848 2.829102 2.056524 1.954867 1.781242 2.554498 2.131882 2.188653 2.486857 2.146211 2.074397 1.941552 2.229485 2.499151 2.478603 2.077261 2.307480 2.296590 3.363893 2.387951 2.522783 2.446698 3.022124 2.331358 2.808852 2.363039 2.681817 2.418670 2.337645 3.171079 2.452420 2.261194 2.572289 2.393970 2.662944 2.294461 2.502598 2.698040 2.768959 2.504391 2.740717 2.626707 2.976940 2.790606 2.614860 2.710425 2.913408 2.676251 2.971255 2.815115 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97456 1.01046 1.08752 0.92844 1.78724 1.80231 1.79800 0.22850 0.22792 0.22767 0.72608 0.91148 0.86296 0.66691 0.97937 0.87049 0.74108 1.22729 0.97851 1.00699 1.09503 0.83024 1.79804 1.78990 1.80666 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl S O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.057769 0.292553 -0.280780 -0.315352 -0.377446 -0.021714 0.030623 -0.553993 0.529079 0.219998 0.032452 -0.441186 -0.352571 -0.202987 -0.215763 -0.359964 0.223934 -0.107490 -0.410028 -0.221092 -0.671738 -0.827877 0.233398 0.267303 0.366335 0.237468 0.252292 0.256105 0.256418 0.283523 0.231404 0.230377 0.214334 0.232043 0.232081 0.276635 0.273170 0.246226 0.00000 1.13124427e-01 -5.89923560e-01 9.45191157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2875 -1.4994 2.4024 2.8465 -163.3546 -126.0049 -139.7908 17.1913 3.1551 5.5893 -20.3045 17.0452 3.2593 17.1913 3.1551 5.5893 -109.0916 -134.5952 95.5087 -77.8207 -106.8442 102.9224 0.3896 -35.9139 30.1524 -0.6889 -10337.0045 -4261.8227 -917.9503 -387.1106 409.1886 -390.7294 246.4056 173.9217 299.7375 -2418.6811 -1764.2636 -1015.9382 167.5241 31.6686 -168.9831 0 -1752.7257012 8.503E-9 2.057E-5 -15.0958797,12.6726797,2.4232,12.7813299,2.3457329,4.1555108 C01[X(C15H16Cl1N3O2S1)] 0.1131244 -0.5899236 0.9451912 @ -0.000000208 0.000002689 0.000003977 0.000005785 -0.000005435 0.000016092 0.000022491 -0.000009384 -0.000009768 -0.000002175 0.000009714 -0.000018168 0.000013067 -0.000023069 0.000000690 -0.000028366 -0.000017328 -0.000005449 -0.000018578 -0.000015061 0.000021244 -0.000011985 0.000012128 0.000034730 -0.000017749 -0.000002919 -0.000081323 -0.000013556 0.000012988 0.000005051 -0.000001071 0.000004453 0.000018406 0.000068562 -0.000002061 0.000009284 -0.000029124 0.000013463 0.000054144 -0.000033403 0.000007302 0.000060302 0.000080955 -0.000000117 -0.000003969 0.000018085 0.000010964 -0.000046415 -0.000005335 -0.000011431 0.000018160 -0.000046232 -0.000006803 -0.000062518 0.000045568 0.000020654 -0.000002031 -0.000016912 0.000010521 -0.000003651 0.000002726 0.000003451 0.000012123 -0.000013820 -0.000004923 -0.000005548 -0.000003404 -0.000019327 -0.000008110 0.000005580 0.000003789 -0.000014337 -0.000007937 0.000004443 0.000008980 -0.000007352 -0.000002086 -0.000001898 0.000001108 -0.000001917 -0.000002973 0.000007059 -0.000002634 -0.000009140 -0.000013338 0.000002933 0.000003269 -0.000007811 0.000000056 0.000013925 -0.000001785 -0.000000427 -0.000006315 0.000004604 0.000000173 0.000000296 0.000004595 0.000001889 -0.000011135 0.000001330 -0.000002102 -0.000004433 -0.000004348 0.000002887 -0.000007098 -0.000002611 -0.000001364 0.000005511 0.000004165 0.000005063 0.000009228 0.000001421 -0.000001175 0.000008868 321.6973999999998 AuxInfo=1/0/N:21,22,20,12,13,14,15,8,16,9,18,11,10,17,19,1,5,7,6,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.1/rA:38ClSOO1NN2N2CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5s6;s10;s9;s9;s12;s13;s7s11;s3s4s11;s1s14s15;s2s6s7;s3;s20;s2;s8;s8;s5;s12;s13;s14;s15;s16;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000295793 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H16ClN3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.6973999999998 0 1 AuxInfo=1/0/N:21,22,20,12,13,14,15,8,16,9,18,11,10,17,19,1,5,7,6,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.1/rA:38ClSOO1NN2N2CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5s6;s10;s9;s9;s12;s13;s7s11;s3s4s11;s1s14s15;s2s6s7;s3;s20;s2;s8;s8;s5;s12;s13;s14;s15;s16;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26189.inp" -scrdir="/scratch/" chk=000295793-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 000295793 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 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000118 0.000035 0.027664 0.008704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.778815e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1917.4333786822 268 616 268 88 88 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 38 38 38 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 0 321.6973999999998 AuxInfo=1/0/N:21,22,20,12,13,14,15,8,16,9,18,11,10,17,19,1,5,7,6,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.1/rA:38ClSOO1NN2N2CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5s6;s10;s9;s9;s12;s13;s7s11;s3s4s11;s1s14s15;s2s6s7;s3;s20;s2;s8;s8;s5;s12;s13;s14;s15;s16;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.827596 0.000000 10.053664 6.659649 0.000000 8.266810 6.826224 2.330059 0.000000 6.904697 5.096428 4.303194 2.712502 0.000000 8.026977 2.740730 4.836021 4.325012 2.357777 0.000000 9.954519 2.671213 4.136895 4.877564 4.192344 2.445007 0.000000 6.169763 5.338966 5.772677 4.051832 1.469931 2.846803 5.142224 0.000000 4.643496 6.200480 6.536972 4.683373 2.503500 3.872962 6.110417 1.526772 0.000000 7.789178 4.015383 3.742507 2.950435 1.365336 1.378166 2.827396 2.504848 3.549818 0.000000 8.742410 4.538053 2.387460 2.429672 2.458042 2.449891 2.451957 3.835739 4.773003 1.450963 0.000000 4.108369 7.450275 7.686536 5.635790 3.688914 5.194859 7.488088 2.555595 1.415608 4.865455 6.068550 0.000000 4.107229 6.064259 6.462309 4.877504 3.015075 3.960148 5.923305 2.558866 1.418184 3.709750 4.762961 2.439499 0.000000 2.795101 8.413680 8.629102 6.592090 4.873061 6.292363 8.513744 3.861806 2.463856 5.988801 7.123656 1.414159 2.829590 0.000000 2.795475 7.201995 7.545198 5.946842 4.376835 5.306683 7.160533 3.860804 2.462135 5.082595 6.036293 2.826967 1.411198 2.460957 0.000000 9.752334 3.932234 2.780305 3.710133 3.707294 2.770296 1.357965 4.942783 5.894767 2.438789 1.419262 7.250017 5.741880 8.279538 6.981348 0.000000 8.897641 6.004989 1.390314 1.273483 2.926296 3.795046 3.792578 4.393271 5.178285 2.542156 1.467191 6.322367 5.214372 7.314276 6.368174 2.530307 0.000000 1.825342 8.282024 8.545029 6.705742 5.124337 6.313709 8.347873 4.344481 2.818156 6.053037 7.085907 2.425527 2.426689 1.406932 1.409229 8.139589 7.311593 0.000000 9.099540 1.810665 4.915473 5.031503 3.577332 1.351002 1.376834 4.197663 5.169821 2.334281 2.729040 6.513094 5.075967 7.554849 6.343655 2.303718 4.196230 7.458172 0.000000 10.544476 8.146515 1.496916 2.737096 5.265148 6.196540 5.632966 6.695241 7.334142 4.990070 3.763377 8.333148 7.294381 9.194256 8.251908 4.277000 2.451312 9.137957 6.386336 0.000000 11.879276 8.845566 2.422893 4.227884 6.630062 7.239171 6.204086 8.086640 8.753658 6.164150 4.799754 9.805602 8.623476 10.650609 9.559624 4.916678 3.717401 10.519034 7.186376 1.524584 0.000000 8.827591 1.879595 7.626153 7.217394 4.921239 2.909304 4.124780 4.626345 5.342729 4.268956 5.282646 6.390893 5.378879 7.308995 6.433498 5.142754 6.686498 7.305562 2.845900 9.044720 9.970779 0.000000 6.627720 6.071750 6.203804 4.330575 2.110024 3.640022 5.868779 1.106843 2.165819 3.228684 4.449318 2.634517 3.456378 4.045372 4.624625 5.607780 4.833386 4.832791 4.959746 7.002537 8.431803 5.285725 0.000000 6.613881 4.477073 6.192326 4.783301 2.075018 2.322503 4.757499 1.104683 2.172943 2.554477 4.000483 3.190606 2.951444 4.423247 4.249872 4.852202 4.871438 4.822745 3.615538 7.280944 8.583702 3.577874 1.786473 0.000000 7.003655 5.996196 3.854162 1.876440 1.034540 3.266423 4.739920 2.189283 2.918883 2.031972 2.579272 3.917955 3.401486 5.022392 4.623161 3.978938 2.478139 5.289722 4.364538 4.578479 6.027249 5.940521 2.539637 3.022790 0.000000 4.964647 7.834326 8.018061 5.890864 3.976348 5.561896 7.897383 2.762654 2.180640 5.216923 6.431557 1.096756 3.436939 2.169588 3.923682 7.645912 6.641526 3.417081 6.906127 8.620488 10.117324 6.713682 2.383390 3.390231 4.165764 0.000000 4.965676 5.286515 5.778243 4.523765 2.779407 3.278520 4.992661 2.761346 2.178778 3.084944 4.015774 3.433378 1.095457 3.925037 2.170230 4.847962 4.614829 3.419722 4.239108 6.734557 7.969149 4.878348 3.815165 2.972240 3.253279 4.344694 0.000000 2.924670 9.397265 9.560468 7.440374 5.808580 7.292701 9.554265 4.741754 3.457279 6.981579 8.118906 2.187531 3.923348 1.093793 3.449208 9.307769 8.244784 2.176751 8.574985 10.046340 11.524677 8.201512 4.735256 5.302003 5.900757 2.507988 5.018782 0.000000 2.921825 7.409277 7.778852 6.413213 5.065984 5.745583 7.338744 4.742208 3.456391 5.572724 6.378852 3.920713 2.184865 3.447889 1.093784 7.189611 6.721065 2.177336 6.619773 8.483952 9.693933 6.782901 5.595936 5.046388 5.297014 5.017401 2.511091 4.346326 0.000000 10.567960 4.761709 2.430527 4.030355 4.618427 3.863749 2.090765 5.935630 6.850394 3.440594 2.175999 8.191145 6.644559 9.189246 7.825846 1.093704 2.758663 9.005733 3.293097 3.845097 4.175534 6.135710 6.559023 5.916634 4.719480 8.589715 5.731895 10.214714 7.963955 0.000000 9.849240 8.498858 2.120397 2.667552 5.251598 6.408884 6.084025 6.623979 7.039137 5.149783 4.067727 7.976455 6.888828 8.700089 7.702091 4.746002 2.701778 8.557513 6.723501 1.104801 2.201480 9.277379 6.982647 7.306040 4.478260 8.343916 6.386767 9.532690 7.876679 4.434059 0.000000 10.746980 8.500935 2.120038 2.680994 5.258225 6.412810 6.084417 6.623620 7.356887 5.154743 4.072341 8.244524 7.522087 9.178949 8.526117 4.747553 2.708936 9.286947 6.725278 1.104878 2.200971 9.280075 6.755776 7.267695 4.494741 8.395455 7.081421 9.962316 8.883873 4.434554 1.789945 0.000000 12.392375 9.928772 3.395348 4.865446 7.427722 8.230642 7.297558 8.857036 9.458166 7.093068 5.781002 10.422401 9.349839 11.216099 10.214222 5.996713 4.579883 11.101972 8.247868 2.162897 1.105209 11.007580 9.138336 9.435722 6.727518 10.706999 8.764733 12.037669 10.348513 5.279232 2.551042 2.548217 0.000000 12.580968 8.686763 2.676156 4.657591 6.879572 7.272849 6.040946 8.334472 9.162761 6.294990 4.900221 10.247302 9.122691 11.193114 10.160404 4.828242 3.997191 11.133163 7.100143 2.178792 1.103287 9.905328 8.630650 8.739538 6.366311 10.491819 8.439003 12.076601 10.343932 4.001113 3.115371 2.550112 1.790296 0.000000 11.824688 8.689846 2.679690 4.651410 6.877358 7.273637 6.045750 8.337537 8.912039 6.294635 4.900365 10.034815 8.610515 10.805547 9.481647 4.831677 3.995203 10.534109 7.103316 2.178984 1.103266 9.907498 8.811816 8.774777 6.356874 10.452438 7.868119 11.726095 9.495087 4.005897 2.548996 3.115214 1.790321 1.790468 0.000000 7.794280 2.478943 7.515305 6.925772 4.544659 2.790760 4.328336 4.147924 4.595057 4.046211 5.161836 5.650506 4.467356 6.445194 5.427089 5.196005 6.498082 6.326711 3.019177 8.885677 9.884656 1.099032 4.942531 3.161144 5.555646 6.108173 3.992463 7.364846 5.734291 6.221974 8.988516 9.167326 10.892998 9.941333 9.781153 0.000000 8.921976 2.478209 7.535991 6.955505 4.576843 2.818252 4.338735 4.170746 5.091796 4.074671 5.185932 6.044838 5.416012 7.099511 6.566067 5.212837 6.523528 7.304513 3.033263 8.907868 9.904921 1.099074 4.638132 3.092692 5.594111 6.198975 5.052342 7.933324 7.075332 6.236887 9.188850 9.013150 10.913565 9.797268 9.963635 1.800424 0.000000 9.445830 2.418394 8.658395 8.316142 6.008765 4.001061 4.971365 5.627539 6.256146 5.366564 6.340704 7.213230 6.258123 8.051158 7.199349 6.093843 7.761269 8.024384 3.793372 10.095140 10.972748 1.101169 6.242542 4.553028 7.032291 7.521109 5.795401 8.895344 7.494425 7.037184 10.340942 10.346242 12.024065 10.875202 10.874993 1.811240 1.811135 0.000000 C15H16ClN3O2S 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 0 321.6973999999998 AuxInfo=1/0/N:21,22,20,12,13,14,15,8,16,9,18,11,10,17,19,1,5,7,6,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.1/rA:38ClSOO1NN2N2CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5s6;s10;s9;s9;s12;s13;s7s11;s3s4s11;s1s14s15;s2s6s7;s3;s20;s2;s8;s8;s5;s12;s13;s14;s15;s16;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2473123 0.1197169 0.0882539 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= 14878 NPrTT= 74428 LenC2= 12085 LenP2D= 36951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.28D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1752.33616552659 -1752.29720696680 0.038958559789 -1752.57735324529 -0.280146278487 -1752.42906961516 0.148283630127 -1752.70814535961 -0.279075744455 -1752.72275255485 -0.014607195240 -1752.72513838360 -0.002385828745 -1752.72569149926 -0.000553115661 -1752.72572213894 -0.000030639678 -1752.72572560916 -0.000003470223 -1752.72574964368 -0.000024034516 -1752.72574950208 0.000000141600 -1752.72574984153 -0.000000339456 -1752.72575000979 -0.000000168255 -1752.72575005237 -0.000000042581 -1752.72575005516 -0.000000002788 -1752.72575005554 -0.000000000380 -1752.72575005559 -0.000000000050 -1752.72575005552 0.000000000072 -1752.72575006 19 1.746127042788e+03 -7.958874931917e+03 2.542588760391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418936. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 6.64D+02 2.08D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.83D+02 2.64D+00. 114 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.27D+00 1.33D-01. 114 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 8.80D-04 2.76D-03. 92 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 1.95D-07 1.24D-04. 20 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 3.25D-11 8.41D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 4.87D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 571 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.315 0.709 263.162 18.123 -9.262 163.070 480.541 -38.674 487.537 64.870 -49.594 328.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3535.100S 2018-04-18T04:46:56.000+02:00 -100.70538 -88.10300 -18.81446 -18.77155 -14.03807 -14.01490 -14.00818 -10.04264 -10.01013 -10.00282 -9.97304 -9.96539 -9.96051 -9.95051 -9.93892 -9.93236 -9.92788 -9.92716 -9.92583 -9.92389 -9.92320 -9.90234 -9.18439 -7.70412 -7.01013 -6.99645 -6.99610 -5.72726 -5.72162 -5.71411 -1.01655 -0.93958 -0.92989 -0.88109 -0.81970 -0.81367 -0.77201 -0.75683 -0.72603 -0.70926 -0.69703 -0.69399 -0.64104 -0.63913 -0.59253 -0.58791 -0.57516 -0.57097 -0.54331 -0.53149 -0.49601 -0.48966 -0.47470 -0.46964 -0.45138 -0.44477 -0.42949 -0.42096 -0.41549 -0.41435 -0.40169 -0.39535 -0.39177 -0.38992 -0.38736 -0.37471 -0.37202 -0.36667 -0.35742 -0.35308 -0.35154 -0.33761 -0.32872 -0.32433 -0.31513 -0.31262 -0.30180 -0.29145 -0.28416 -0.27136 -0.26641 -0.26630 -0.24604 -0.24195 -0.22825 -0.21682 -0.21066 -0.20562 -0.09835 -0.06287 -0.05764 -0.05179 -0.01903 -0.01743 -0.00018 0.03215 0.04352 0.07257 0.07953 0.08367 0.08825 0.09187 0.09337 0.10444 0.11264 0.12265 0.13218 0.13536 0.13761 0.14629 0.14981 0.15431 0.15646 0.15820 0.16220 0.16389 0.16847 0.17906 0.18220 0.18686 0.19058 0.19714 0.20324 0.21784 0.22944 0.23372 0.24133 0.24344 0.25280 0.26250 0.26385 0.26903 0.27073 0.27197 0.28169 0.28418 0.29120 0.29571 0.29949 0.30636 0.31742 0.31912 0.32393 0.33014 0.33939 0.34140 0.34412 0.35045 0.35459 0.35851 0.37278 0.38197 0.38493 0.38884 0.39243 0.40143 0.40446 0.41015 0.41506 0.42205 0.42537 0.42937 0.43662 0.44326 0.45348 0.46484 0.47313 0.48254 0.49895 0.50480 0.52180 0.52760 0.53692 0.54444 0.55606 0.57901 0.59958 0.60319 0.60585 0.61767 0.62434 0.63044 0.66224 0.66587 0.67454 0.68540 0.70178 0.71163 0.71540 0.72243 0.73127 0.74932 0.76016 0.78192 0.78553 0.80923 0.82806 0.83119 0.85490 0.86391 0.87367 0.88499 0.89156 0.92496 0.94082 0.95170 0.95732 0.96536 0.97569 0.99058 0.99964 1.02589 1.03377 1.04878 1.05505 1.05812 1.07283 1.07600 1.07745 1.08112 1.10433 1.13687 1.14714 1.17301 1.17636 1.22148 1.22856 1.24532 1.26742 1.30033 1.30785 1.37282 1.42519 1.43265 1.46887 1.55617 1.67606 1.75786 5.11085 5.12243 5.19415 5.87249 5.90362 5.90772 7.42646 8.79917 22.27259 22.33439 22.43533 22.48486 22.49948 22.54388 22.55618 22.56119 22.58891 22.59660 22.61948 22.64351 22.68479 22.70287 22.76216 31.50134 31.51262 31.56511 41.50787 41.54787 191.68131 217.69996 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 Cl S O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.057751 0.292556 -0.280755 -0.315312 -0.377430 -0.021533 0.030820 -0.553950 0.529141 0.219811 0.032712 -0.441268 -0.352606 -0.202959 -0.215800 -0.360091 0.223851 -0.107525 -0.410349 -0.221090 -0.671722 -0.827889 0.233376 0.267288 0.366328 0.237504 0.252302 0.256117 0.256436 0.283538 0.231412 0.230376 0.214322 0.232038 0.232079 0.276645 0.273156 0.246223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S O O N N N C C C C C C C C C C C C C C C -0.057751 0.292556 -0.280755 -0.315312 -0.011102 -0.021533 0.030820 -0.053286 0.529141 0.219811 0.032712 -0.203764 -0.100304 0.053158 0.040637 -0.076553 0.223851 -0.107525 -0.410349 0.240698 0.006717 -0.031866 0.00000 -9.84114434e-02 -6.91264474e-01 8.75610512e-01 2.84315401e+02 7.09278455e-01 2.63161520e+02 1.81232723e+01 -9.26197863e+00 1.63070299e+02 -5.1097 -0.0016 -0.0008 -0.0006 3.8277 5.5741 9.9186 17.5529 21.7892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6748 17.4891 21.7825 34.3325 45.0483 80.1114 82.6359 93.4135 94.0971 114.2999 126.0052 139.2728 158.8797 180.6987 203.9993 230.9266 243.6199 258.0907 280.9063 292.2665 310.2922 330.6034 349.1389 376.5606 394.4649 409.4596 431.6280 443.6391 481.6220 512.2964 563.0523 607.6372 627.1844 641.7359 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