Gaussian 09 GINC-KIMIK2073 CBGUSER 000289891 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.18269999999995 0 1 AuxInfo=1/0/N:12,9,10,11,6,8,4,5,2,7,3,1/E:(2,3,4)/rA:34SCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s2;s1s5;s6s7;s3;s3;s3;s5;s2;s4;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29232.inp" -scrdir="/scratch/" chk=000289891.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 000289891 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 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 34 3 4 6 13 9 10 11 5 14 15 7 12 16 8 17 18 8 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.8373 1.3488 1.5648 1.542 1.5423 1.118 1.5438 1.5384 1.5438 1.5401 1.1079 1.1056 1.5372 1.5318 1.1236 1.5345 1.1086 1.1064 1.5293 1.1145 1.1099 1.1093 1.0951 1.0946 1.0939 1.0954 1.0952 1.0942 1.0939 1.0947 1.0948 1.0968 1.0945 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 4 4 6 2 2 2 9 9 10 2 2 2 5 5 14 4 4 4 7 7 12 2 2 2 8 8 17 1 1 1 5 5 8 6 6 6 7 7 20 3 3 3 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 5 5 5 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 34 4 6 13 6 13 13 9 10 11 10 11 11 5 14 15 14 15 15 7 12 16 12 16 16 8 17 18 17 18 18 5 8 19 8 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 99.6981 112.2279 112.2648 106.9177 109.0963 108.1284 108.0185 109.3763 111.5997 109.4704 109.1699 108.0075 109.1443 110.9836 109.9084 110.2777 110.0531 109.5773 105.9175 111.4333 110.9712 107.8107 112.3779 106.4527 107.5049 111.5938 109.7156 110.2486 110.0278 109.2646 105.8284 112.1412 105.6665 107.6917 111.5507 109.8037 109.8416 112.9099 109.4467 109.6004 108.7776 110.5132 105.3047 111.6244 111.1631 111.6049 107.1799 107.6267 107.4118 111.5499 111.5583 111.4227 107.1343 107.4779 107.4602 111.6218 111.1366 111.6943 107.3803 107.669 107.1035 110.7185 111.9998 112.2472 107.0542 106.4831 108.0423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 34 34 34 4 4 4 6 6 6 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 2 2 2 14 14 14 15 15 15 4 4 4 12 12 12 16 16 16 4 4 4 7 7 7 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 5 5 5 19 19 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 8 19 9 10 11 9 10 11 9 10 11 5 14 15 5 14 15 5 14 15 8 17 18 8 17 18 8 17 18 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 12 16 7 12 16 7 12 16 1 8 19 1 8 19 1 8 19 31 32 33 31 32 33 31 32 33 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 70.1666 -168.0988 -50.7455 -59.731 61.1741 -177.8897 176.9566 -62.1383 58.7979 58.6693 179.5744 -59.4894 176.2269 -61.8021 54.6061 -58.6999 63.2711 179.6793 58.5443 -179.4847 -63.0765 -178.1763 59.6084 -56.5608 56.772 -65.4432 178.3876 -60.5417 177.2431 61.0739 62.6832 -177.7009 -57.8041 -59.6875 59.9284 179.8252 -178.2483 -58.6325 61.2644 59.0987 -60.677 179.2192 -179.8759 60.3483 -59.7554 -62.0274 178.1968 58.0931 56.3792 176.2295 -64.2225 -62.6295 57.2209 176.7688 178.7933 -61.3563 58.1916 57.4067 -176.5442 -59.0616 -64.4799 61.5691 179.0518 179.4365 -54.5144 62.9683 65.4497 -52.8539 -174.8651 -59.8202 -178.1238 59.865 -177.2563 64.4401 -57.5711 67.0981 -173.496 -51.7485 -167.3798 -47.9738 73.7736 -50.5709 68.835 -169.4176 -54.0438 67.2763 -177.708 67.9918 -170.688 -55.6724 -176.2272 -54.907 60.1086 -70.6987 167.6029 52.4603 51.4159 -70.2825 174.5749 173.4052 51.7068 -63.4358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7260 NPrTT= 34770 LenC2= 6949 LenP2D= 23217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.50D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00229 0.00258 0.00279 0.00334 0.00389 0.00467 0.00502 0.00575 0.01777 0.01843 0.03339 0.03518 0.03703 0.03860 0.04328 0.04466 0.04683 0.04806 0.04826 0.04949 0.05037 0.05315 0.05323 0.05380 0.05429 0.05500 0.05508 0.05527 0.05531 0.05568 0.05732 0.06121 0.06316 0.06714 0.08005 0.08222 0.08296 0.08329 0.09047 0.09870 0.12605 0.14456 0.14593 0.14929 0.15349 0.15836 0.15979 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16045 0.16101 0.16213 0.16844 0.18046 0.18527 0.19786 0.20388 0.25142 0.26506 0.27322 0.27462 0.27686 0.28446 0.28578 0.28684 0.28863 0.29211 0.29451 0.31011 0.31267 0.31837 0.32164 0.32618 0.32655 0.32775 0.32890 0.33265 0.33441 0.34035 0.34124 0.34214 0.34219 0.34249 0.34279 0.34306 0.34323 0.34362 0.34399 0.34472 0.35183 RFO step: Lambda=-8.65441277D-08. 1 2 0.00118922 0.00000089 0.00000079 0.00000038 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.64673 2.61592 2.98280 2.93654 2.93773 2.10907 2.93996 2.93528 2.93962 2.92892 2.09411 2.09019 2.92671 2.91486 2.10718 2.92357 2.09407 2.08868 2.91522 2.08835 2.09860 2.08942 2.08719 2.09078 2.09276 2.08827 2.08806 2.09105 2.09267 2.09087 2.08726 2.08919 2.09239 2.08946 1.67861 1.98577 1.98744 1.84321 1.90347 1.86974 1.86567 1.91389 1.95882 1.91571 1.89872 1.87640 1.89836 1.96894 1.91763 1.92915 1.88371 1.88881 1.87248 1.94285 1.94775 1.87792 1.97772 1.82803 1.88177 1.95240 1.91687 1.92877 1.90439 1.89352 1.86560 1.97187 1.87397 1.82859 1.93545 1.92696 1.92359 1.96349 1.90294 1.92843 1.87592 1.91893 1.87098 1.95672 1.92477 1.93848 1.87405 1.88556 1.88138 1.95019 1.95005 1.91985 1.88449 1.87854 1.87775 1.93975 1.92335 1.95588 1.88160 1.88625 1.87418 1.93129 1.94761 1.93210 1.88106 1.88016 1.88933 1.36847 -2.77523 -0.72995 -1.04089 1.07150 -3.09851 3.04636 -1.12444 0.98874 1.00476 3.11715 -1.05285 3.07163 -1.10892 0.95427 -0.97190 1.13074 -3.08926 1.04143 -3.13912 -1.07593 -3.08303 1.08280 -0.97125 0.96143 -1.15592 3.07321 -1.05451 3.11132 1.05727 1.16960 -3.02635 -0.94175 -0.97869 1.10854 -3.09004 -3.03164 -0.94441 1.14020 1.03704 -1.07654 3.12238 -3.12506 1.04455 -1.03972 -1.08610 3.08351 0.99924 0.92360 3.00837 -1.18894 -1.15719 0.92758 3.01346 3.07281 -1.12560 0.96027 0.97176 -3.08278 -1.02178 -1.15019 1.07846 3.13946 3.11185 -0.94269 1.11832 1.17388 -0.93091 -3.06812 -1.03846 3.13993 1.00272 -3.08489 1.09350 -1.04371 1.09338 -3.09533 -0.98982 -2.98004 -0.88557 1.21994 -0.96531 1.12917 -3.04851 -0.97283 1.10643 -3.12478 1.15172 -3.05221 -1.00024 -3.10492 -1.02566 1.02632 -1.22029 2.96793 0.93696 0.94159 -1.15337 3.09884 3.08076 0.98580 -1.04518 0.00000 0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00004 0.00002 0.00002 0.00002 0.00003 0.00002 0.00004 0.00003 0.00003 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 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 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00032 0.00012 -0.00006 0.00002 0.00000 0.00000 0.00004 0.00000 0.00005 0.00001 0.00001 0.00002 0.00009 0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00015 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00006 -0.00005 -0.00008 -0.00002 0.00002 0.00010 0.00004 -0.00001 -0.00005 0.00003 -0.00002 0.00001 0.00004 0.00004 0.00000 0.00005 -0.00007 -0.00004 0.00003 0.00000 -0.00004 0.00001 0.00001 -0.00005 0.00007 0.00013 0.00008 0.00018 -0.00009 -0.00017 -0.00012 0.00007 0.00002 -0.00002 -0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 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-0.00046 0.00012 0.00000 0.00012 -0.00004 -0.00011 -0.00006 -0.00013 -0.00004 -0.00013 0.00002 -0.00008 0.00011 -0.00017 -0.00005 -0.00002 -0.00005 0.00000 0.00010 -0.00011 0.00001 0.00001 0.00007 0.00004 0.00008 0.00004 0.00004 0.00002 0.00004 0.00003 0.00008 0.00005 0.00008 0.00002 0.00005 0.00009 0.00027 -0.00007 -0.00014 0.00014 -0.00017 -0.00008 -0.00004 0.00029 -0.00026 0.00008 -0.00007 -0.00002 -0.00014 -0.00006 0.00003 0.00008 0.00011 -0.00001 0.00011 -0.00004 -0.00011 -0.00010 0.00008 0.00006 -0.00008 0.00005 -0.00004 0.00009 0.00005 -0.00007 -0.00022 -0.00018 -0.00003 0.00032 -0.00006 0.00016 0.00014 -0.00003 -0.00015 0.00017 0.00013 -0.00025 0.00010 -0.00011 0.00002 -0.00001 -0.00002 0.00003 0.00005 0.00019 -0.00002 -0.00011 -0.00003 -0.00009 -0.00002 -0.00001 0.00007 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00013 -0.00002 -0.00008 0.00002 -0.00085 -0.00072 -0.00063 0.00126 0.00153 0.00153 0.00090 0.00116 0.00116 0.00112 0.00139 0.00138 -0.00043 -0.00046 -0.00049 -0.00020 -0.00023 -0.00026 -0.00030 -0.00034 -0.00037 0.00059 0.00050 0.00057 0.00016 0.00007 0.00015 0.00033 0.00024 0.00031 0.00051 0.00049 0.00046 0.00013 0.00010 0.00007 0.00014 0.00012 0.00009 -0.00024 -0.00027 -0.00025 -0.00005 -0.00008 -0.00006 -0.00009 -0.00012 -0.00011 0.00089 0.00088 0.00088 0.00113 0.00112 0.00112 0.00108 0.00107 0.00107 -0.00027 -0.00035 -0.00037 -0.00017 -0.00024 -0.00026 -0.00025 -0.00033 -0.00035 0.00039 0.00055 0.00017 0.00043 0.00059 0.00022 0.00036 0.00052 0.00015 0.00018 0.00011 0.00021 0.00021 0.00014 0.00024 0.00029 0.00022 0.00032 0.00037 0.00064 0.00022 0.00044 0.00071 0.00029 0.00044 0.00071 0.00029 -0.00041 -0.00056 -0.00042 -0.00061 -0.00076 -0.00062 -0.00036 -0.00051 -0.00037 -0.00020 0.00012 0.00007 -0.00002 -0.00011 -0.00006 -0.00009 -0.00004 -0.00008 0.00004 -0.00007 0.00013 -0.00007 -0.00001 -0.00005 -0.00004 -0.00001 0.00010 0.00005 -0.00001 0.00000 0.00008 0.00008 0.00012 0.00007 0.00008 0.00006 0.00008 0.00006 0.00012 0.00009 0.00010 0.00006 0.00009 0.00013 0.00025 -0.00011 -0.00015 0.00011 -0.00012 -0.00002 -0.00010 0.00022 -0.00028 0.00010 0.00003 0.00003 -0.00015 -0.00011 0.00006 0.00006 0.00012 0.00003 0.00016 -0.00005 -0.00006 -0.00017 0.00004 0.00009 -0.00008 0.00001 -0.00003 0.00010 0.00000 0.00000 -0.00009 -0.00011 0.00016 0.00023 -0.00022 0.00003 0.00020 -0.00001 -0.00018 0.00012 0.00010 -0.00025 0.00013 -0.00013 0.00000 -0.00001 -0.00003 0.00004 0.00005 0.00018 -0.00005 -0.00010 -0.00002 -0.00008 -0.00003 -0.00002 0.00009 0.00002 -0.00002 -0.00003 0.00000 -0.00005 0.00014 -0.00002 -0.00008 0.00000 -0.00263 -0.00248 -0.00241 0.00121 0.00141 0.00140 0.00093 0.00113 0.00112 0.00110 0.00131 0.00129 -0.00044 -0.00054 -0.00054 -0.00029 -0.00039 -0.00039 -0.00031 -0.00042 -0.00041 0.00056 0.00048 0.00049 0.00021 0.00013 0.00014 0.00030 0.00022 0.00023 0.00005 0.00003 0.00000 -0.00022 -0.00024 -0.00027 -0.00032 -0.00034 -0.00037 -0.00024 -0.00028 -0.00026 -0.00016 -0.00020 -0.00017 -0.00005 -0.00009 -0.00007 0.00120 0.00119 0.00120 0.00146 0.00145 0.00146 0.00131 0.00129 0.00130 -0.00019 -0.00033 -0.00029 0.00000 -0.00014 -0.00009 -0.00012 -0.00027 -0.00022 0.00058 0.00062 0.00057 0.00066 0.00069 0.00065 0.00061 0.00065 0.00060 0.00062 0.00057 0.00063 0.00066 0.00060 0.00066 0.00067 0.00061 0.00067 0.00038 0.00065 0.00024 0.00041 0.00068 0.00027 0.00046 0.00073 0.00032 -0.00068 -0.00086 -0.00069 -0.00072 -0.00091 -0.00073 -0.00082 -0.00101 -0.00083 3.64653 2.61604 2.98287 2.93651 2.93761 2.10901 2.93987 2.93524 2.93954 2.92896 2.09404 2.09032 2.92663 2.91485 2.10713 2.92353 2.09406 2.08879 2.91526 2.08834 2.09859 2.08950 2.08727 2.09089 2.09283 2.08835 2.08812 2.09112 2.09273 2.09099 2.08734 2.08929 2.09245 2.08955 1.67873 1.98602 1.98733 1.84305 1.90358 1.86961 1.86565 1.91379 1.95904 1.91543 1.89883 1.87642 1.89839 1.96879 1.91752 1.92921 1.88376 1.88894 1.87250 1.94301 1.94770 1.87787 1.97755 1.82806 1.88186 1.95232 1.91688 1.92875 1.90449 1.89352 1.86560 1.97178 1.87386 1.82874 1.93567 1.92674 1.92362 1.96369 1.90293 1.92825 1.87604 1.91904 1.87073 1.95685 1.92464 1.93848 1.87404 1.88553 1.88142 1.95025 1.95023 1.91980 1.88440 1.87852 1.87767 1.93971 1.92333 1.95596 1.88162 1.88623 1.87415 1.93129 1.94756 1.93224 1.88104 1.88008 1.88934 1.36584 -2.77771 -0.73237 -1.03968 1.07291 -3.09711 3.04729 -1.12330 0.98986 1.00586 3.11846 -1.05156 3.07119 -1.10946 0.95373 -0.97219 1.13035 -3.08964 1.04111 -3.13954 -1.07635 -3.08247 1.08328 -0.97077 0.96164 -1.15580 3.07334 -1.05421 3.11154 1.05750 1.16965 -3.02632 -0.94175 -0.97891 1.10830 -3.09031 -3.03196 -0.94475 1.13982 1.03679 -1.07683 3.12211 -3.12521 1.04435 -1.03989 -1.08615 3.08342 0.99918 0.92480 3.00955 -1.18775 -1.15572 0.92903 3.01491 3.07412 -1.12431 0.96157 0.97157 -3.08311 -1.02206 -1.15019 1.07832 3.13937 3.11173 -0.94295 1.11810 1.17447 -0.93029 -3.06755 -1.03780 3.14062 1.00336 -3.08428 1.09415 -1.04311 1.09401 -3.09476 -0.98918 -2.97939 -0.88497 1.22061 -0.96465 1.12977 -3.04784 -0.97245 1.10708 -3.12455 1.15213 -3.05153 -0.99997 -3.10445 -1.02493 1.02663 -1.22097 2.96707 0.93627 0.94087 -1.15428 3.09811 3.07994 0.98479 -1.04601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.006905 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.097691e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 34 3 4 6 13 9 10 11 5 14 15 7 12 16 8 17 18 8 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.9298 1.3843 1.5784 1.5539 1.5546 1.1161 1.5558 1.5533 1.5556 1.5499 1.1082 1.1061 1.5487 1.5425 1.1151 1.5471 1.1081 1.1053 1.5427 1.1051 1.1105 1.1057 1.1045 1.1064 1.1074 1.1051 1.105 1.1065 1.1074 1.1064 1.1045 1.1056 1.1072 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 3 3 4 4 6 2 2 2 9 9 10 2 2 2 5 5 14 4 4 4 7 7 12 2 2 2 8 8 17 1 1 1 5 5 8 6 6 6 7 7 20 3 3 3 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 5 5 5 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 34 4 6 13 6 13 13 9 10 11 10 11 11 5 14 15 14 15 15 7 12 16 12 16 16 8 17 18 17 18 18 5 8 19 8 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 96.1771 113.776 113.8718 105.6079 109.0608 107.128 106.895 109.6579 112.2324 109.762 108.7888 107.5095 108.768 112.8118 109.8721 110.5321 107.9285 108.2211 107.285 111.3172 111.5978 107.5971 113.3149 104.7381 107.8175 111.8643 109.8284 110.5106 109.1137 108.4908 106.8913 112.9799 107.3704 104.7703 110.8929 110.4067 110.2134 112.4997 109.0306 110.4911 107.4824 109.9469 107.1995 112.1119 110.2812 111.0668 107.3752 108.0345 107.7951 111.7379 111.7297 109.9995 107.9736 107.6322 107.5873 111.1393 110.1996 112.0634 107.8079 108.0742 107.3824 110.6549 111.5898 110.7014 107.7766 107.725 108.2507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 34 34 34 4 4 4 6 6 6 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 2 2 2 14 14 14 15 15 15 4 4 4 12 12 12 16 16 16 4 4 4 7 7 7 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 5 5 5 19 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 8 19 9 10 11 9 10 11 9 10 11 5 14 15 5 14 15 5 14 15 8 17 18 8 17 18 8 17 18 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 12 16 7 12 16 7 12 16 1 8 19 1 8 19 1 8 19 31 32 33 31 32 33 31 32 33 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 78.4077 -159.009 -41.8233 -59.6386 61.3922 -177.5314 174.5437 -64.4255 56.6509 57.5687 178.5995 -60.3241 175.9913 -63.5365 54.6756 -55.6857 64.7864 -177.0014 59.6693 -179.8586 -61.6464 -176.6447 62.0398 -55.6487 55.0859 -66.2296 176.0818 -60.4189 178.2655 60.577 67.0131 -173.3973 -53.9583 -56.0749 63.5147 -177.0463 -173.7002 -54.1106 65.3284 59.4178 -61.6814 178.899 -179.0526 59.8482 -59.5715 -62.2287 176.6721 57.2525 52.9182 172.3666 -68.1215 -66.3019 53.1465 172.6584 176.0593 -64.4924 55.0195 55.6776 -176.6301 -58.5434 -65.901 61.7912 179.878 178.2958 -54.012 64.0748 67.2586 -53.3372 -175.7905 -59.4994 179.9048 57.4515 -176.7511 62.653 -59.8002 62.6462 -177.3491 -56.7124 -170.7438 -50.7392 69.8976 -55.3083 64.6964 -174.6669 -55.739 63.3937 -179.0368 65.9885 -174.8788 -57.3092 -177.8987 -58.766 58.8036 -69.9176 170.05 53.6836 53.9491 -66.0834 177.5502 176.5146 56.4822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.18269999999995 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74099 1.22744 0.97641 1.00970 1.06196 0.89014 1.79951 1.80426 1.79446 0.21077 0.21035 0.21218 0.71668 0.77276 0.64229 0.66093 0.82337 0.48319 1.17435 0.81403 0.71997 0.59139 0.86384 0.85899 0.88692 -0.02163 -0.01971 0.10576 1.17438 0.81399 0.72503 0.48980 0.85781 0.85415 0.85480 0.02003 -0.07495 -0.06358 1.17426 0.81411 0.71813 0.66004 0.86368 0.89977 0.90886 0.09632 0.17692 0.19161 1.17433 0.81408 0.72217 0.52931 0.86867 0.85137 0.89208 -0.01752 -0.00819 0.14919 1.17425 0.81416 0.71853 0.64711 0.87181 0.88671 0.91417 0.11510 0.13094 0.21137 1.17438 0.81403 0.71221 0.74647 0.91088 0.89560 0.79474 0.27551 0.12428 0.10855 1.17427 0.81417 0.71946 0.63249 0.86735 0.89336 0.90383 0.06095 0.16409 0.21198 1.17424 0.81421 0.72535 0.70463 0.91617 0.88467 0.91792 0.23072 0.16166 0.23669 1.17422 0.81423 0.72413 0.70887 0.92420 0.92625 0.87415 0.23484 0.24818 0.14361 1.17424 0.81421 0.72537 0.70560 0.90282 0.90385 0.91240 0.20985 0.19465 0.22671 1.17422 0.81426 0.72374 0.70395 0.90215 0.89963 0.92126 0.20185 0.20326 0.23360 0.51443 0.30426 0.51120 0.26131 0.51755 0.27538 0.51092 0.29121 0.51367 0.25554 0.51735 0.26806 0.51224 0.20240 0.51309 0.27388 0.51158 0.25631 0.51766 0.26256 0.51571 0.27067 0.51648 0.27074 0.51679 0.26010 0.51689 0.25760 0.51560 0.27370 0.51657 0.27037 0.51568 0.27103 0.51767 0.26098 0.51469 0.25898 0.51593 0.26650 0.51337 0.26344 0.51065 0.38799 -0.0950 -0.9529 1.4218 1.7142 -83.2309 -86.7228 -85.9826 3.4989 -2.3503 2.3828 2.0812 -1.4107 -0.6705 3.4989 -2.3503 2.3828 35.1435 -12.2863 36.4397 21.3868 -14.9210 9.1657 15.3789 -7.3268 13.6101 -6.7359 -2448.9062 -838.2541 -529.4205 57.4965 -65.7544 44.9853 23.8631 -52.7951 25.3915 -601.5411 -500.7355 -233.9538 25.6137 -33.7624 18.4080 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 0 164.18269999999995 AuxInfo=1/0/N:12,9,10,11,6,8,4,5,2,7,3,1/E:(2,3,4)/rA:34SCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s2;s1s5;s6s7;s3;s3;s3;s5;s2;s4;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.999798 0.000000 5.153312 1.578431 0.000000 3.386659 1.553948 2.623729 0.000000 2.907963 2.585453 4.004480 1.549918 0.000000 3.312976 1.554578 2.625684 2.531656 2.987043 0.000000 1.929764 3.029241 4.527277 2.558540 1.548747 2.569031 0.000000 2.807375 2.569342 3.994103 2.960554 2.546080 1.547085 1.542667 0.000000 6.195831 2.562036 1.555762 3.083202 4.478931 3.971392 5.412856 5.125234 0.000000 4.999415 2.599893 1.553284 3.151243 4.602839 3.183866 4.970317 4.614581 2.527792 0.000000 6.125703 2.563526 1.555579 3.972786 5.145577 3.057458 5.406753 4.462156 2.509277 2.527314 0.000000 3.330427 3.950885 5.178045 2.557632 1.542479 4.434863 2.582411 3.937963 5.397638 5.558542 6.482761 0.000000 4.724520 1.116073 2.164489 2.163772 2.794234 2.161201 3.353368 2.777680 2.717124 3.520810 2.742792 4.198080 0.000000 2.945146 2.193961 2.901794 1.108156 2.165105 2.808169 2.823725 3.361016 3.511079 2.838657 4.325031 2.790118 3.090525 0.000000 4.362621 2.200872 2.841927 1.106080 2.167430 3.503147 3.501623 3.965498 2.696036 3.460464 4.266360 2.731100 2.513299 1.783199 0.000000 3.851151 2.791077 4.241364 2.165784 1.115072 3.312284 2.126191 2.736565 4.550461 5.154298 5.199176 2.162222 2.535218 3.073655 2.498575 0.000000 2.882323 2.193935 2.891389 2.820133 3.405105 1.108133 2.857365 2.178108 4.331902 2.862834 3.447344 4.649967 3.088152 2.643229 3.837352 4.012721 0.000000 4.264033 2.200556 2.851039 3.501702 3.985847 1.105284 3.507995 2.167894 4.253879 3.522982 2.672889 5.479998 2.502314 3.831059 4.362569 4.121739 1.778021 0.000000 2.456142 4.022861 5.564286 3.518252 2.193955 3.522847 1.105107 2.186131 6.378678 6.072685 6.374248 2.824082 4.156889 3.836413 4.337782 2.455698 3.864280 4.335182 0.000000 3.790959 2.831576 4.277673 3.358095 2.805525 2.178804 2.154626 1.110529 5.225959 5.202423 4.576189 4.226551 2.579496 4.033467 4.182709 2.530142 3.090359 2.483163 2.466453 0.000000 2.904293 3.529582 4.811238 3.968069 3.505771 2.193992 2.183145 1.105675 6.073741 5.260372 5.094612 4.755382 3.788023 4.190785 5.015027 3.745166 2.504745 2.503310 2.524264 1.783805 0.000000 5.998706 2.886364 2.221243 2.812312 4.217834 4.357151 5.341235 5.369793 1.104494 2.763992 3.495259 4.849482 3.179741 3.109753 2.146570 4.416270 4.598576 4.871178 6.289256 5.557951 6.361979 0.000000 7.110202 3.528948 2.199497 4.128666 5.566250 4.801421 6.449313 6.076617 1.106391 2.798155 2.695881 6.450394 3.701305 4.416343 3.733373 5.655141 5.061915 4.934067 7.440404 6.195189 6.963544 1.781532 0.000000 6.594263 2.764814 2.210303 3.354746 4.499644 4.208821 5.503654 5.162722 1.107439 3.505475 2.802545 5.465755 2.452589 4.061034 2.883101 4.296907 4.810216 4.409105 6.357714 5.026455 6.160603 1.789884 1.788697 0.000000 4.573401 2.866150 2.214792 3.520728 4.774516 2.864453 4.790432 4.299125 3.509391 1.105067 2.807259 5.804979 3.865161 3.082299 4.106603 5.405124 2.251621 3.119118 5.879799 5.028913 4.737085 3.800935 3.810241 4.383175 0.000000 4.679785 2.883921 2.214604 2.845053 4.301108 3.598430 4.829908 4.825174 2.787965 1.104956 3.508147 4.984603 3.865002 2.266735 3.034264 4.997257 3.185631 4.202003 5.917474 5.485341 5.526535 2.566547 3.174278 3.799381 1.787647 0.000000 6.065598 3.556614 2.193806 4.161021 5.655240 4.173687 6.072643 5.655313 2.760038 1.106535 2.740316 6.564582 4.342654 3.864073 4.300043 6.153234 3.861941 4.333483 7.173547 6.189671 6.268993 3.078002 2.571877 3.794952 1.785042 1.784441 0.000000 6.514029 2.759805 2.211025 4.222327 5.189431 3.296330 5.486341 4.454032 2.811993 3.505165 1.107392 6.586289 2.476608 4.813118 4.452260 5.005710 3.974981 2.796991 6.341510 4.294584 5.126693 3.852217 3.105170 2.651961 3.809177 4.383298 3.783601 0.000000 7.056690 3.528444 2.198326 4.801322 6.092131 4.113036 6.445329 5.553692 2.686796 2.804763 1.106440 7.344671 3.713554 5.063589 4.938065 6.163748 4.368207 3.723861 7.436988 5.679349 6.168005 3.698196 2.398810 3.078940 3.214478 3.803307 2.559946 1.788844 0.000000 5.877479 2.896904 2.220501 4.349910 5.394135 2.797376 5.341068 4.224033 3.494036 2.754386 1.104529 6.792347 3.230076 4.564057 4.872988 5.538946 3.026406 2.159443 6.293417 4.461818 4.636221 4.380829 3.699761 3.847615 2.579643 3.801712 3.033446 1.790324 1.781683 0.000000 4.374609 4.258258 5.313266 2.835794 2.191922 5.059071 3.532217 4.731115 5.207153 5.788364 6.668177 1.105550 4.372009 3.202030 2.554768 2.473154 5.356164 6.059775 3.792808 4.874239 5.649645 4.538190 6.227620 5.187974 6.224796 5.165403 6.701898 6.719190 7.440917 7.141226 0.000000 3.586472 4.781539 6.128624 3.528944 2.205018 5.055425 2.792450 4.239519 6.403465 6.559595 7.340906 1.107244 4.914430 3.789815 3.770504 2.549860 5.312662 6.059802 2.582858 4.429103 4.915512 5.907559 7.477012 6.380885 6.717859 6.029823 7.594037 7.361079 8.260162 7.585567 1.787649 0.000000 2.975648 4.262340 5.325702 2.789206 2.192622 4.650796 2.926629 4.319690 5.626122 5.389521 6.717125 1.105695 4.757037 2.565901 3.032292 3.091406 4.601804 5.748427 3.298264 4.843368 5.028136 4.984371 6.608076 5.898637 5.571923 4.668245 6.374409 6.992915 7.522269 6.959562 1.785811 1.793147 0.000000 1.384287 4.991778 6.217711 4.055568 3.215411 4.522508 2.493015 3.780647 7.061685 6.105064 7.309456 3.015151 5.598595 3.662259 4.846307 4.118921 4.218003 5.511024 2.532950 4.576784 3.908586 6.705270 8.025978 7.394342 5.803610 5.620842 7.166906 7.633562 8.239804 7.160379 4.082691 2.941779 2.560324 0.000000 1.2594071 0.4853364 0.4395365 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 34770 LenC2= 6930 LenP2D= 23083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.58D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -829.370485763974 -829.466883517265 -0.096397753291 -829.720919372781 -0.254035855517 -829.722543238062 -0.001623865281 -829.727201846406 -0.004658608344 -829.727228809879 -0.000026963473 -829.727239312998 -0.000010503119 -829.727581449448 -0.000342136451 -829.727582071958 -0.000000622510 -829.727582058452 0.000000013506 -829.727582125741 -0.000000067289 -829.727582126386 -0.000000000646 -829.727582126467 -0.000000000081 -829.727582126459 0.000000000008 -829.727582126 14 8.266563623488e+02 -3.738753714624e+03 1.186333674965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 402653184 MDV= 291858870 LenX= 291858870 LenY= 291828845 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.73835242e-02 -3.74887735e-01 5.59366858e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003683336 0.017951419 -0.027102451 0.004471171 -0.000500562 -0.003312743 0.003532984 -0.000778633 0.005014160 0.001676165 -0.002056581 0.002670076 0.000960893 -0.007769391 0.005458448 0.002948103 0.003921989 -0.000277077 -0.005913045 -0.002780726 0.019313593 0.001099412 0.012588475 0.008443961 -0.000314888 -0.000216025 -0.002522048 -0.002304700 0.000577498 -0.001842099 -0.000003920 0.000764579 -0.002371901 0.000254723 -0.004870206 0.001944550 0.000028958 0.000105744 -0.001985316 -0.003045132 0.001538284 0.001473331 -0.002540838 -0.000425120 0.002221923 -0.000429571 0.002067602 -0.005443583 -0.001887419 -0.000663566 0.001190935 -0.002225132 0.000177950 0.001255704 0.004432478 -0.000460912 -0.002715230 0.000533325 -0.002759178 0.000004860 -0.001314646 -0.001882202 -0.000499254 -0.002094562 -0.004850884 -0.002883094 0.007337485 0.000108383 -0.002949860 -0.000523679 -0.000348710 0.008783725 -0.000996741 0.005637083 -0.001853280 -0.002731360 -0.004831934 -0.003170446 0.007608690 -0.001033849 -0.001316835 -0.000866984 -0.001113445 0.008656684 0.006957998 -0.002056522 -0.003035650 -0.000641574 0.005799480 -0.001986009 0.002353135 -0.005071266 0.002463120 -0.007907871 0.001689613 0.003012537 0.000534237 0.001710992 -0.006333132 -0.012671031 -0.010169382 -0.000307597 0.027102451 0.005415413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.734907938921 -829.734936990823 -0.000029051901 -829.734936600381 0.000000390441 -829.734937331619 -0.000000731238 -829.734937344994 -0.000000013375 -829.734937346332 -0.000000001338 -829.734937346390 -0.000000000058 -829.734937346377 0.000000000013 -829.734937346 8 8.261284224406e+02 -3.711091131828e+03 1.172831653110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 402653184 MDV= 291858870 LenX= 291858870 LenY= 291828845 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= 14878 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 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 -88.065461 -9.929885 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0.486518 0.503491 0.514937 0.521814 0.534112 0.549056 0.560161 0.578635 0.594514 0.604778 0.657366 0.682081 0.734572 0.743815 0.759290 0.823524 0.848086 0.859998 0.906244 0.932025 0.948703 0.964392 0.971104 1.001431 1.023593 1.038539 1.050013 1.057890 1.073935 1.077114 1.092111 1.111943 1.118223 1.123252 1.146851 1.147140 1.162731 1.184370 1.219908 1.242578 1.252650 1.259673 1.283874 1.323589 1.337598 1.337998 1.395640 1.485053 1.515863 5.152664 5.173646 5.237275 7.379911 22.455792 22.549652 22.600903 22.637371 22.650905 22.657730 22.660259 22.682405 22.703789 22.713549 22.725800 191.605729 121.096218 15.959149 15.961161 15.958734 15.957523 15.958854 15.957134 15.956679 15.956582 15.955916 15.956819 15.956377 18.391229 17.451320 17.458879 17.472776 1.316917 1.365396 1.387864 1.669310 1.752753 1.365608 1.322626 1.457348 1.395153 1.371960 1.295245 1.285543 0.934020 1.024341 0.997086 1.026458 1.007327 0.999175 1.076404 1.066062 1.156139 1.079079 1.157245 1.071740 1.314798 1.127327 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2.956193 3.052934 3.072152 13.852447 13.883583 13.876158 29.675790 57.419852 57.409929 57.413015 57.401414 57.395948 57.396806 57.399039 57.368628 57.394683 57.384372 57.390423 495.120275 8.261284224406D+02 PT1305.700S 2018-04-13T01:12:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.037387 0.026082 0.348541 -0.503698 0.024502 -0.484170 -0.556661 -0.441948 -0.766253 -0.772676 -0.769699 -0.777919 0.181311 0.227487 0.207075 0.197877 0.230788 0.214591 0.285360 0.213027 0.232118 0.219783 0.213620 0.212779 0.223108 0.225514 0.210698 0.213059 0.213286 0.221357 0.226332 0.217562 0.223189 0.101367 0.00000 -9.89226 -9.88344 -9.88122 -9.87925 -9.87438 -9.87436 -9.87197 -7.66742 -5.69061 -5.68605 -5.67612 -0.76668 -0.73240 -0.68574 -0.67473 -0.63139 -0.61031 -0.60669 -0.59615 -0.54335 -0.52699 -0.47912 -0.46316 -0.42825 -0.40450 -0.39923 -0.39418 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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 -88.06546 -9.92988 -9.90588 -9.90305 -9.89498 -9.89226 -9.88344 -9.88122 -9.87925 -9.87438 -9.87436 -9.87197 -7.66742 -5.69061 -5.68605 -5.67612 -0.76668 -0.73240 -0.68574 -0.67473 -0.63139 -0.61031 -0.60669 -0.59615 -0.54335 -0.52699 -0.47912 -0.46316 -0.42825 -0.40450 -0.39923 -0.39418 -0.38268 -0.37059 -0.36532 -0.35656 -0.34546 -0.33195 -0.32331 -0.32063 -0.31616 -0.30887 -0.30107 -0.30060 -0.28807 -0.28658 -0.27913 -0.26707 -0.25653 -0.24781 -0.24588 -0.19206 0.00828 0.02253 0.07996 0.08918 0.09686 0.10849 0.11206 0.11478 0.12273 0.12822 0.13094 0.13122 0.13972 0.15049 0.15515 0.15996 0.17073 0.17347 0.17574 0.18018 0.18095 0.19037 0.19455 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-0.04677 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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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 0.74103 1.22739 0.97706 1.00957 1.06440 0.90489 1.79580 1.80599 1.79439 0.21142 0.21044 0.21251 0.66679 0.78880 0.63652 0.59687 0.89483 0.53836 1.17438 0.81404 0.72003 0.60151 0.85694 0.85282 0.88736 -0.01600 -0.01443 0.08916 1.17442 0.81400 0.72449 0.50464 0.84957 0.84825 0.84905 0.03166 -0.06696 -0.05517 1.17428 0.81412 0.71868 0.66324 0.85807 0.89726 0.90843 0.08860 0.17746 0.19923 1.17435 0.81408 0.72281 0.53673 0.86446 0.84699 0.89328 -0.00950 -0.00434 0.13496 1.17427 0.81417 0.71906 0.65275 0.86827 0.88379 0.91093 0.11126 0.13635 0.21226 1.17449 0.81402 0.71366 0.75635 0.90923 0.88742 0.75600 0.24328 0.11966 0.13183 1.17430 0.81418 0.72112 0.63510 0.86298 0.89504 0.89698 0.06401 0.17196 0.18486 1.17428 0.81424 0.72414 0.71188 0.90817 0.87958 0.91022 0.22902 0.16270 0.23381 1.17426 0.81425 0.72298 0.71555 0.91652 0.92002 0.86699 0.22667 0.25156 0.14408 1.17427 0.81423 0.72406 0.71362 0.89494 0.89783 0.90556 0.20794 0.19318 0.22572 1.17425 0.81428 0.72274 0.71325 0.89473 0.89180 0.91831 0.19982 0.19596 0.23085 0.51511 0.31629 0.51089 0.26661 0.51703 0.27788 0.51369 0.29260 0.51354 0.26288 0.51739 0.26683 0.51561 0.20780 0.51226 0.28339 0.51261 0.25800 0.51339 0.26875 0.51115 0.28079 0.51121 0.28089 0.51260 0.26800 0.51269 0.26484 0.51090 0.28408 0.51129 0.28019 0.51115 0.28112 0.51336 0.26754 0.51104 0.27022 0.51086 0.27969 0.50872 0.26814 0.49506 0.40409 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 S C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.077060 0.034198 0.326039 -0.499370 0.026179 -0.483106 -0.505936 -0.420519 -0.748022 -0.752878 -0.751359 -0.756002 0.168596 0.222509 0.205096 0.193707 0.223587 0.215784 0.276591 0.204343 0.229386 0.217862 0.208056 0.207900 0.219395 0.222470 0.205027 0.208513 0.207731 0.219099 0.218734 0.209454 0.223142 0.100850 0.00000 -3.55194239e-02 -3.33980065e-01 6.49937320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0903 -0.8489 1.6520 1.8595 -82.4519 -87.0032 -86.7123 3.0328 -2.9045 2.1736 2.9373 -1.6141 -1.3232 3.0328 -2.9045 2.1736 32.2721 -13.9156 41.8099 22.6518 -13.4046 11.1415 17.0782 -7.1877 14.8748 -6.0633 -2516.9697 -854.4385 -558.9673 55.5073 -71.3380 52.8581 29.7736 -64.4181 29.4822 -624.0917 -527.4061 -241.0441 24.7410 -38.0518 20.1536 0 -829.7349373 5.26E-9 2.387E-5 2.1837889,-1.2000314,-0.9837575,2.2547979,-2.1594151,1.6159879 C01 [X(C11H22S1)] -0.0355194 -0.3339801 0.6499373 @ 0.000015681 0.000006659 0.000024628 -0.000045824 0.000015966 0.000004496 0.000055125 0.000008958 -0.000039895 -0.000001277 -0.000010669 -0.000010166 -0.000025790 0.000020490 0.000015337 -0.000001396 -0.000014509 0.000000888 0.000005935 -0.000031300 0.000052509 0.000001277 -0.000065612 -0.000008449 -0.000053263 0.000038878 -0.000016248 -0.000011317 0.000011561 0.000048360 -0.000061658 -0.000005723 -0.000001685 0.000018743 0.000038063 -0.000011957 0.000007461 -0.000007991 -0.000023501 0.000003962 0.000015042 0.000021600 0.000031170 -0.000040324 -0.000008801 0.000015237 -0.000014159 -0.000010646 -0.000005788 0.000003258 0.000013434 0.000014397 0.000016089 0.000027967 0.000007762 -0.000033843 0.000020209 0.000002957 0.000004937 0.000021141 0.000002358 0.000014495 0.000029094 -0.000004139 -0.000015453 -0.000025895 0.000038355 0.000018388 -0.000040937 0.000006096 -0.000002601 -0.000001083 -0.000023434 0.000037862 -0.000011650 -0.000007615 0.000014852 -0.000033707 0.000015804 0.000019675 -0.000020440 0.000001846 -0.000002778 0.000014339 0.000030561 0.000012292 -0.000025013 -0.000012678 0.000037550 0.000005070 0.000023027 -0.000039306 -0.000002143 -0.000006431 -0.000010593 0.000010289 -0.000001069 -0.000012194 -0.000027277 -0.000036075 -0.000027958 0.000010132 164.18269999999995 AuxInfo=1/0/N:12,9,10,11,6,8,4,5,2,7,3,1/E:(2,3,4)/rA:34SCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s2;s1s5;s6s7;s3;s3;s3;s5;s2;s4;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000289891 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H22S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.18269999999995 0 1 AuxInfo=1/0/N:12,9,10,11,6,8,4,5,2,7,3,1/E:(2,3,4)/rA:34SCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s2;s1s5;s6s7;s3;s3;s3;s5;s2;s4;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29774.inp" -scrdir="/scratch/" chk=000289891-Freq.chk nprocshared=4 mem=3GB #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 000289891 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 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000568 0.000137 0.087739 0.026423 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.209891e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.3961126421 172 388 172 52 52 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 34 34 34 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 0 164.18269999999995 AuxInfo=1/0/N:12,9,10,11,6,8,4,5,2,7,3,1/E:(2,3,4)/rA:34SCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s2;s1s5;s6s7;s3;s3;s3;s5;s2;s4;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.999799 0.000000 5.153312 1.578431 0.000000 3.386660 1.553948 2.623729 0.000000 2.907963 2.585454 4.004480 1.549919 0.000000 3.312975 1.554578 2.625684 2.531656 2.987043 0.000000 1.929764 3.029241 4.527277 2.558540 1.548747 2.569032 0.000000 2.807375 2.569342 3.994102 2.960554 2.546079 1.547084 1.542667 0.000000 6.195832 2.562036 1.555763 3.083202 4.478932 3.971392 5.412856 5.125234 0.000000 4.999416 2.599894 1.553284 3.151244 4.602840 3.183866 4.970318 4.614581 2.527792 0.000000 6.125704 2.563526 1.555579 3.972786 5.145577 3.057458 5.406754 4.462156 2.509277 2.527314 0.000000 3.330427 3.950884 5.178045 2.557632 1.542479 4.434862 2.582411 3.937963 5.397638 5.558543 6.482761 0.000000 4.724520 1.116073 2.164489 2.163773 2.794234 2.161201 3.353368 2.777680 2.717124 3.520810 2.742791 4.198081 0.000000 2.945146 2.193961 2.901794 1.108156 2.165105 2.808169 2.823725 3.361015 3.511079 2.838658 4.325032 2.790118 3.090525 0.000000 4.362622 2.200871 2.841927 1.106080 2.167430 3.503147 3.501623 3.965497 2.696036 3.460464 4.266360 2.731100 2.513300 1.783199 0.000000 3.851151 2.791077 4.241363 2.165784 1.115072 3.312283 2.126191 2.736564 4.550461 5.154298 5.199176 2.162223 2.535218 3.073655 2.498575 0.000000 2.882323 2.193934 2.891389 2.820133 3.405105 1.108132 2.857365 2.178107 4.331902 2.862835 3.447345 4.649966 3.088151 2.643229 3.837351 4.012720 0.000000 4.264033 2.200556 2.851039 3.501702 3.985847 1.105284 3.507996 2.167894 4.253879 3.522982 2.672889 5.479998 2.502314 3.831059 4.362569 4.121739 1.778021 0.000000 2.456142 4.022861 5.564286 3.518252 2.193955 3.522847 1.105106 2.186131 6.378678 6.072685 6.374249 2.824082 4.156889 3.836413 4.337782 2.455698 3.864280 4.335183 0.000000 3.790960 2.831577 4.277673 3.358096 2.805525 2.178805 2.154627 1.110529 5.225959 5.202424 4.576189 4.226552 2.579496 4.033467 4.182709 2.530142 3.090359 2.483164 2.466454 0.000000 2.904293 3.529582 4.811237 3.968069 3.505770 2.193991 2.183145 1.105675 6.073740 5.260372 5.094612 4.755381 3.788023 4.190784 5.015027 3.745166 2.504745 2.503310 2.524264 1.783805 0.000000 5.998707 2.886364 2.221243 2.812311 4.217834 4.357151 5.341235 5.369793 1.104494 2.763992 3.495259 4.849482 3.179741 3.109753 2.146570 4.416270 4.598576 4.871178 6.289257 5.557952 6.361979 0.000000 7.110202 3.528948 2.199498 4.128665 5.566250 4.801421 6.449313 6.076616 1.106391 2.798155 2.695881 6.450393 3.701305 4.416343 3.733373 5.655141 5.061915 4.934067 7.440404 6.195189 6.963543 1.781531 0.000000 6.594263 2.764814 2.210303 3.354746 4.499644 4.208821 5.503654 5.162722 1.107439 3.505475 2.802545 5.465755 2.452588 4.061034 2.883101 4.296906 4.810216 4.409105 6.357714 5.026455 6.160602 1.789884 1.788697 0.000000 4.573401 2.866150 2.214792 3.520727 4.774516 2.864453 4.790433 4.299124 3.509391 1.105067 2.807260 5.804979 3.865161 3.082299 4.106603 5.405124 2.251621 3.119118 5.879798 5.028913 4.737085 3.800935 3.810242 4.383176 0.000000 4.679786 2.883922 2.214605 2.845053 4.301109 3.598430 4.829908 4.825174 2.787966 1.104956 3.508148 4.984603 3.865002 2.266735 3.034264 4.997257 3.185631 4.202003 5.917474 5.485342 5.526534 2.566547 3.174278 3.799381 1.787647 0.000000 6.065598 3.556614 2.193806 4.161020 5.655240 4.173686 6.072643 5.655312 2.760038 1.106535 2.740316 6.564582 4.342654 3.864073 4.300042 6.153233 3.861941 4.333483 7.173547 6.189671 6.268993 3.078002 2.571877 3.794952 1.785042 1.784441 0.000000 6.514030 2.759805 2.211025 4.222328 5.189431 3.296331 5.486342 4.454032 2.811992 3.505165 1.107392 6.586289 2.476608 4.813119 4.452260 5.005710 3.974982 2.796992 6.341510 4.294584 5.126693 3.852217 3.105170 2.651961 3.809178 4.383298 3.783601 0.000000 7.056691 3.528444 2.198326 4.801322 6.092132 4.113036 6.445330 5.553692 2.686796 2.804763 1.106441 7.344671 3.713554 5.063588 4.938065 6.163747 4.368208 3.723861 7.436988 5.679349 6.168005 3.698196 2.398810 3.078941 3.214479 3.803307 2.559945 1.788845 0.000000 5.877479 2.896904 2.220500 4.349910 5.394134 2.797376 5.341068 4.224032 3.494036 2.754386 1.104529 6.792347 3.230075 4.564057 4.872987 5.538945 3.026406 2.159443 6.293417 4.461818 4.636221 4.380829 3.699761 3.847614 2.579643 3.801712 3.033446 1.790323 1.781683 0.000000 4.374609 4.258258 5.313266 2.835794 2.191922 5.059071 3.532217 4.731115 5.207153 5.788364 6.668177 1.105551 4.372009 3.202030 2.554769 2.473155 5.356163 6.059775 3.792808 4.874239 5.649644 4.538190 6.227620 5.187974 6.224796 5.165403 6.701898 6.719190 7.440917 7.141225 0.000000 3.586472 4.781539 6.128624 3.528943 2.205017 5.055424 2.792449 4.239519 6.403464 6.559595 7.340906 1.107244 4.914431 3.789815 3.770504 2.549859 5.312661 6.059802 2.582857 4.429103 4.915511 5.907559 7.477011 6.380884 6.717858 6.029823 7.594037 7.361078 8.260162 7.585567 1.787649 0.000000 2.975648 4.262340 5.325702 2.789207 2.192623 4.650796 2.926629 4.319690 5.626123 5.389522 6.717126 1.105696 4.757038 2.565901 3.032292 3.091406 4.601803 5.748427 3.298265 4.843369 5.028137 4.984371 6.608076 5.898637 5.571923 4.668245 6.374409 6.992916 7.522269 6.959562 1.785811 1.793148 0.000000 1.384286 4.991777 6.217711 4.055568 3.215410 4.522507 2.493014 3.780647 7.061685 6.105064 7.309456 3.015151 5.598595 3.662259 4.846307 4.118921 4.218002 5.511024 2.532949 4.576784 3.908586 6.705270 8.025978 7.394342 5.803609 5.620841 7.166905 7.633562 8.239804 7.160378 4.082691 2.941780 2.560324 0.000000 C11H22S 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 0 164.18269999999995 AuxInfo=1/0/N:12,9,10,11,6,8,4,5,2,7,3,1/E:(2,3,4)/rA:34SCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s2;s1s5;s6s7;s3;s3;s3;s5;s2;s4;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2594072 0.4853363 0.4395365 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= 7260 NPrTT= 34770 LenC2= 6930 LenP2D= 23083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.58D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -829.392370567191 -829.483755674657 -0.091385107466 -829.728352494400 -0.244596819743 -829.729202249042 -0.000849754642 -829.735031936636 -0.005829687594 -829.735076523373 -0.000044586737 -829.735090799042 -0.000014275669 -829.734776151604 0.000314647438 -829.734776466692 -0.000000315089 -829.734776479091 -0.000000012399 -829.734776541424 -0.000000062333 -829.734776541902 -0.000000000477 -829.734776542010 -0.000000000108 -829.734776541992 0.000000000018 -829.734776542 14 8.261290259259e+02 -3.711091700982e+03 1.172831785872e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 402653184 MDV= 291858578 LenX= 291858578 LenY= 291828553 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283459. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.24D-15 1.00D-09 XBig12= 1.27D+02 2.84D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.24D-15 1.00D-09 XBig12= 8.76D+00 4.09D-01. 102 vectors produced by pass 2 Test12= 6.24D-15 1.00D-09 XBig12= 2.46D-02 2.44D-02. 102 vectors produced by pass 3 Test12= 6.24D-15 1.00D-09 XBig12= 5.69D-06 1.70D-04. 40 vectors produced by pass 4 Test12= 6.24D-15 1.00D-09 XBig12= 2.45D-10 1.42D-06. 3 vectors produced by pass 5 Test12= 6.24D-15 1.00D-09 XBig12= 9.59D-15 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 451 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.474 -3.324 124.199 -4.889 -1.836 120.204 213.536 -4.961 200.679 -12.615 -11.504 220.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1723.900S 2018-04-13T01:19:40.000+02:00 -88.06546 -9.92988 -9.90587 -9.90305 -9.89496 -9.89224 -9.88342 -9.88122 -9.87924 -9.87438 -9.87436 -9.87197 -7.66742 -5.69061 -5.68606 -5.67613 -0.76667 -0.73240 -0.68574 -0.67473 -0.63139 -0.61030 -0.60669 -0.59615 -0.54335 -0.52699 -0.47912 -0.46315 -0.42823 -0.40450 -0.39923 -0.39418 -0.38268 -0.37059 -0.36532 -0.35656 -0.34546 -0.33194 -0.32332 -0.32062 -0.31616 -0.30887 -0.30106 -0.30060 -0.28807 -0.28657 -0.27913 -0.26708 -0.25653 -0.24781 -0.24588 -0.19205 0.00828 0.02253 0.07997 0.08920 0.09686 0.10849 0.11206 0.11479 0.12272 0.12823 0.13096 0.13122 0.13973 0.15050 0.15516 0.15996 0.17072 0.17348 0.17575 0.18019 0.18096 0.19039 0.19455 0.19548 0.20083 0.20905 0.21585 0.22504 0.23491 0.23560 0.23825 0.25460 0.26982 0.27810 0.29249 0.29425 0.29921 0.30682 0.31751 0.32235 0.33657 0.33799 0.34936 0.35641 0.37381 0.39066 0.39249 0.40302 0.41100 0.41466 0.42866 0.43670 0.43875 0.45904 0.47519 0.48652 0.50349 0.51495 0.52185 0.53410 0.54906 0.56018 0.57869 0.59456 0.60480 0.65735 0.68209 0.73461 0.74383 0.75929 0.82353 0.84810 0.86002 0.90624 0.93204 0.94873 0.96439 0.97112 1.00143 1.02359 1.03856 1.05001 1.05788 1.07393 1.07712 1.09212 1.11195 1.11822 1.12325 1.14685 1.14714 1.16275 1.18438 1.21990 1.24258 1.25265 1.25968 1.28388 1.32357 1.33760 1.33801 1.39563 1.48506 1.51587 5.15267 5.17365 5.23727 7.37991 22.45580 22.54965 22.60091 22.63738 22.65091 22.65773 22.66026 22.68241 22.70380 22.71356 22.72581 191.60573 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 S C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.077021 0.034641 0.325805 -0.498721 0.025494 -0.483383 -0.505827 -0.420254 -0.747886 -0.752800 -0.751184 -0.755930 0.168512 0.222338 0.204948 0.193818 0.223530 0.215739 0.276584 0.204238 0.229347 0.217833 0.208022 0.207887 0.219379 0.222414 0.205036 0.208486 0.207705 0.219054 0.218743 0.209464 0.223144 0.100847 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S C C C C C C C C C C C 0.023826 0.203153 0.325805 -0.071435 0.219312 -0.044115 -0.229243 0.013331 -0.114144 -0.105971 -0.115939 -0.104579 0.00000 2.00133672e-02 4.16937150e-01 -6.00650669e-01 1.48474195e+02 -3.32383152e+00 1.24199487e+02 -4.88938726e+00 -1.83592170e+00 1.20204269e+02 -30.2883 -13.8177 -3.1307 -0.0014 -0.0007 0.0002 23.3709 51.8824 137.7445 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8548 51.4639 137.7103 155.5961 165.1002 176.6658 200.2840 212.3833 238.0901 245.6730 254.4408 268.0755 293.9352 330.3272 337.4953 356.2391 377.0802 404.1071 438.7216 458.1731 489.7642 511.1085 530.3552 665.1252 752.4455 768.7257 808.3628 837.4441 866.9472 909.0393 909.5303 922.3603 924.5982 936.7208 961.9480 966.0689 1001.8700 1012.9579 1016.3923 1072.7558 1089.8490 1097.0534 1097.9875 1125.7654 1166.1790 1169.7781 1211.6692 1218.4101 1226.4549 1243.2542 1261.4944 1281.2909 1289.2914 1302.5632 1322.6512 1325.6765 1334.4070 1342.4931 1356.4710 1372.8480 1375.8238 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