Gaussian 09 GINC-KIMIK2155 CBGUSER 000117065 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.2315999999999 1 1 AuxInfo=1/0/N:13,17,18,8,15,16,5,14,9,12,7,10,11,4,6,3,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34SONC3CC3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s5;s4;s9;s10;s6s11;s7;s2s8;s10;s11;s15;s16s17;s5;s5;s8;s8;s9;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12328.inp" -scrdir="/scratch/" chk=000117065.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117065 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 16 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 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 6 7 14 34 4 5 7 6 9 8 19 20 12 13 14 21 22 10 23 11 15 12 16 24 25 26 27 28 29 17 30 18 31 18 32 33 1.7273 1.7093 1.4216 0.9724 1.3767 1.4457 1.315 1.3863 1.402 1.5247 1.0958 1.097 1.402 1.4721 1.5227 1.0974 1.0967 1.4065 1.0863 1.4158 1.4039 1.4077 1.4038 1.0871 1.0947 1.0954 1.0938 1.0945 1.0941 1.3949 1.0883 1.3951 1.0883 1.3906 1.0859 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 4 4 5 3 3 6 3 3 3 8 8 19 1 1 4 1 1 3 5 5 5 14 14 21 4 4 10 9 9 11 10 10 12 6 6 11 7 7 7 25 25 26 2 2 2 8 8 28 10 10 17 11 11 18 15 15 18 16 16 17 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 34 5 7 7 6 9 9 8 19 20 19 20 20 4 12 12 3 13 13 14 21 22 21 22 22 10 23 23 11 15 15 12 16 16 11 24 24 25 26 27 26 27 27 8 28 29 28 29 29 17 30 30 18 31 31 18 32 32 17 33 33 91.9486 107.5796 123.1171 114.9788 121.9041 112.818 126.3057 120.8763 112.6368 110.1571 109.6638 110.3862 109.5952 104.0532 108.9275 129.9126 121.1599 111.3272 122.5334 126.1394 113.0246 109.6787 110.4636 109.3726 109.135 104.8402 118.9502 121.544 119.5032 120.0475 120.7161 119.2363 120.3457 119.0934 120.5609 118.6203 120.3182 121.0615 110.6094 112.0273 111.287 107.2415 108.5001 106.9861 108.7526 108.6724 108.2224 111.5382 110.9987 108.573 120.8427 120.5437 118.6136 120.8977 120.51 118.5923 119.9527 119.988 120.0593 119.9772 119.9784 120.0444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 34 34 34 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 9 9 3 3 6 6 3 3 3 19 19 19 20 20 20 1 1 4 4 1 1 1 3 3 3 5 5 5 21 21 21 22 22 22 4 4 23 23 9 9 15 15 9 9 11 11 10 10 16 16 10 10 12 12 10 10 30 30 11 11 31 31 15 15 32 32 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 6 6 7 7 14 14 14 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 12 3 13 8 28 29 6 9 6 9 8 19 20 8 19 20 1 13 1 13 1 12 1 12 10 23 10 23 14 21 22 14 21 22 14 21 22 11 24 11 24 25 26 27 25 26 27 2 28 29 2 28 29 2 28 29 11 15 11 15 12 16 12 16 17 30 17 30 6 24 6 24 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 0.0 179.9913 0.0076 -179.951 61.424 -60.1754 -177.8997 179.9645 -0.0431 0.0138 -179.9939 -89.9915 33.7278 147.6726 89.9559 -146.3248 -32.38 -0.0135 179.9433 -179.9649 -0.0081 -0.0073 -179.9995 179.9999 0.0077 -179.9933 0.6003 -0.0015 -179.4079 -177.4893 60.1827 -54.8912 58.9185 -63.4095 -178.4833 -55.1148 -177.4428 67.4834 -179.9904 0.0047 0.0 179.9951 -113.1956 6.3916 126.1175 66.8521 -173.5607 -53.8347 -179.064 -59.2305 61.9862 -56.565 63.2685 -175.5148 57.6004 177.4339 -61.3495 -0.0121 -179.9945 179.4066 -0.5757 0.0198 -179.9962 -179.9976 -0.0136 179.9968 -0.0114 0.0143 -179.9939 -0.0136 179.9913 -179.9973 0.0076 0.0092 -179.9989 179.9931 -0.015 -0.0103 179.9977 179.9977 0.0057 -0.0051 179.9959 -179.9972 0.0038 0.0055 -179.9955 179.9975 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 204 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= 10440 NPrTT= 52428 LenC2= 9288 LenP2D= 29950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.95D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00262 0.00515 0.00911 0.01136 0.01719 0.01781 0.01938 0.01963 0.01973 0.01982 0.01988 0.02027 0.02033 0.02037 0.02080 0.02093 0.02096 0.02097 0.02172 0.02175 0.02191 0.02409 0.03668 0.04292 0.04889 0.05385 0.05414 0.06299 0.07362 0.07458 0.08190 0.09707 0.11828 0.12165 0.12751 0.13982 0.15881 0.15995 0.16000 0.16000 0.16001 0.16001 0.16009 0.16048 0.16111 0.17295 0.21386 0.21950 0.22000 0.22040 0.22537 0.23164 0.23900 0.24388 0.24642 0.24865 0.25005 0.25078 0.25950 0.28512 0.29948 0.30421 0.33432 0.33992 0.34053 0.34173 0.34188 0.34246 0.34286 0.34363 0.34546 0.34679 0.35007 0.35026 0.35167 0.35252 0.35276 0.35361 0.35619 0.38170 0.38935 0.41027 0.41780 0.43122 0.43890 0.44259 0.44990 0.45184 0.45842 0.45857 0.46493 0.47855 0.48029 0.53143 0.63665 RFO step: Lambda=-4.46047333D-08. 1 2 3 0.00136044 0.00000178 0.00000000 0.00000110 0.00000014 0.00000014 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 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 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 3.44563 3.36151 2.75898 1.87033 2.70054 2.82511 2.55528 2.71147 2.63880 2.92196 2.08607 2.08379 2.62447 2.82265 2.92703 2.09115 2.09016 2.69855 2.06833 2.75716 2.71409 2.70616 2.71054 2.06800 2.09203 2.07997 2.08840 2.09905 2.08722 2.63369 2.07065 2.63514 2.06978 2.71063 2.06806 2.06806 1.56533 1.93331 2.12281 2.01246 2.14668 1.94980 2.22565 2.10770 1.95551 1.87277 1.88715 1.95003 1.92685 1.86790 1.92394 2.22997 2.12928 1.97322 2.12286 2.18707 1.94730 1.92696 1.92236 1.92180 1.87432 1.86877 2.07555 2.12629 2.08135 2.09415 2.11418 2.07485 2.09143 2.07835 2.11340 2.06826 2.12586 2.08906 1.94033 1.93465 1.94720 1.87535 1.88219 1.88122 1.93138 1.95618 1.82558 1.93659 1.92387 1.88660 2.10386 2.08077 2.09855 2.10276 2.08020 2.10023 2.10327 2.09657 2.08334 2.10327 2.09563 2.08428 0.00409 -3.13672 -0.00018 3.13374 1.40925 -0.76258 -2.80238 3.09696 -0.05489 0.00717 3.13850 -1.45045 0.69608 2.70541 1.63531 -2.50135 -0.49202 -0.00394 -3.13752 -3.09295 0.05665 -0.00692 3.13394 -3.13904 0.00182 -3.13029 0.01035 0.00021 3.14085 -3.10026 1.03981 -1.02040 1.08072 -1.06240 -3.12261 -0.99581 -3.13893 1.08404 3.13901 -0.00009 -0.00172 -3.14081 -1.96225 0.12247 2.21915 1.17069 -3.02778 -0.93110 2.95634 -1.14388 0.94545 -1.18078 1.00219 3.09152 0.84819 3.03115 -1.16270 -0.00219 3.13905 3.14033 -0.00161 0.00228 -3.14090 -3.13898 0.00103 3.14158 -0.00207 -0.00035 3.13918 -0.00031 3.13884 -3.14028 -0.00113 -0.00076 3.14145 3.13922 -0.00175 -0.00060 3.14041 -3.14011 0.00090 -0.00018 -3.14101 3.14078 -0.00004 0.00088 -3.14147 -3.14013 0.00070 0.00005 0.00002 0.00002 0.00000 0.00002 0.00005 -0.00007 -0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00021 0.00013 0.00003 0.00012 0.00017 0.00000 0.00001 -0.00007 0.00009 -0.00003 -0.00003 -0.00007 -0.00006 -0.00005 -0.00003 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00007 0.00001 -0.00007 0.00001 0.00009 0.00000 0.00000 -0.00007 0.00003 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00010 -0.00001 -0.00002 -0.00012 0.00011 0.00016 0.00004 -0.00004 0.00000 0.00004 0.00013 -0.00017 -0.00018 -0.00014 0.00006 0.00005 0.00013 0.00011 0.00002 0.00006 -0.00008 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00014 -0.00015 -0.00008 0.00003 -0.00005 0.00001 0.00002 0.00007 -0.00010 -0.00001 0.00011 -0.00004 0.00002 0.00003 -0.00001 -0.00013 0.00014 -0.00001 -0.00014 0.00015 0.00000 0.00012 -0.00013 0.00001 0.00012 -0.00013 0.00011 -0.00013 -0.00007 -0.00022 0.00122 0.00135 0.00125 -0.00020 -0.00001 0.00008 0.00027 -0.00086 -0.00108 -0.00091 -0.00116 -0.00138 -0.00122 0.00001 0.00016 0.00030 0.00045 -0.00013 0.00010 -0.00031 -0.00008 -0.00015 -0.00017 0.00006 0.00004 0.00130 0.00146 0.00138 0.00147 0.00163 0.00155 0.00128 0.00144 0.00136 0.00029 0.00023 0.00003 -0.00004 0.00007 0.00005 0.00013 -0.00009 -0.00012 -0.00003 0.00161 0.00150 0.00152 0.00133 0.00122 0.00125 0.00156 0.00145 0.00148 0.00001 0.00004 0.00003 0.00006 -0.00006 -0.00001 -0.00009 -0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00004 0.00011 -0.00001 0.00006 0.00003 0.00007 0.00008 0.00012 0.00002 0.00001 0.00004 0.00004 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 0.00001 -0.00007 -0.00002 -0.00003 -0.00003 0.00001 -0.00008 -0.00007 0.00006 0.00003 -0.00005 0.00003 0.00004 0.00006 -0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00007 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00005 -0.00007 0.00000 0.00004 -0.00004 -0.00001 -0.00007 0.00001 0.00002 0.00013 -0.00008 -0.00004 0.00000 0.00005 -0.00004 -0.00006 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-0.00036 -0.00008 0.00014 0.00041 -0.00114 -0.00139 -0.00135 -0.00167 -0.00193 -0.00188 -0.00029 0.00011 0.00021 0.00062 0.00007 0.00012 -0.00018 -0.00013 -0.00013 -0.00014 0.00017 0.00016 0.00180 0.00205 0.00205 0.00205 0.00231 0.00230 0.00186 0.00212 0.00211 0.00004 0.00015 -0.00003 0.00009 0.00025 0.00021 0.00031 -0.00018 -0.00022 -0.00013 0.00228 0.00224 0.00227 0.00202 0.00198 0.00201 0.00209 0.00205 0.00208 -0.00005 -0.00004 -0.00005 -0.00004 -0.00010 -0.00005 -0.00011 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00014 0.00002 0.00008 -0.00003 0.00008 0.00003 0.00013 0.00009 0.00005 0.00005 0.00004 0.00004 -0.00004 -0.00005 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 3.44585 3.36165 2.75909 1.87033 2.70063 2.82529 2.55521 2.71140 2.63878 2.92208 2.08599 2.08380 2.62444 2.82265 2.92693 2.09111 2.09012 2.69856 2.06832 2.75709 2.71411 2.70620 2.71056 2.06799 2.09203 2.07996 2.08838 2.09904 2.08721 2.63363 2.07065 2.63509 2.06978 2.71069 2.06805 2.06805 1.56529 1.93332 2.12279 2.01251 2.14663 1.94980 2.22568 2.10766 1.95539 1.87269 1.88714 1.94993 1.92708 1.86798 1.92394 2.22992 2.12932 1.97322 2.12293 2.18700 1.94722 1.92685 1.92245 1.92171 1.87452 1.86878 2.07557 2.12636 2.08125 2.09415 2.11417 2.07486 2.09143 2.07836 2.11339 2.06824 2.12597 2.08897 1.94023 1.93474 1.94722 1.87532 1.88219 1.88123 1.93131 1.95618 1.82564 1.93660 1.92384 1.88664 2.10385 2.08070 2.09864 2.10275 2.08012 2.10032 2.10327 2.09669 2.08322 2.10328 2.09575 2.08416 0.00390 -3.13696 0.00009 3.13362 1.41060 -0.76119 -2.80108 3.09660 -0.05498 0.00731 3.13891 -1.45159 0.69469 2.70406 1.63363 -2.50328 -0.49390 -0.00423 -3.13741 -3.09273 0.05727 -0.00685 3.13406 -3.13922 0.00169 -3.13042 0.01021 0.00038 3.14101 -3.09846 1.04186 -1.01835 1.08277 -1.06009 -3.12031 -0.99395 -3.13681 1.08616 3.13904 0.00006 -0.00174 -3.14072 -1.96200 0.12268 2.21946 1.17051 -3.02800 -0.93123 2.95863 -1.14164 0.94773 -1.17876 1.00416 3.09353 0.85028 3.03320 -1.16062 -0.00225 3.13901 3.14028 -0.00165 0.00218 -3.14095 -3.13909 0.00098 3.14157 -0.00208 -0.00036 3.13918 -0.00017 3.13887 -3.14020 -0.00116 -0.00069 3.14148 3.13936 -0.00166 -0.00055 3.14046 -3.14007 0.00094 -0.00022 -3.14106 3.14079 -0.00005 0.00086 -3.14149 -3.14015 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.007697 0.001361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.340485e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 5 5 5 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 6 7 14 34 4 5 7 6 9 8 19 20 12 13 14 21 22 10 23 11 15 12 16 24 25 26 27 28 29 17 30 18 31 18 32 33 1.8233 1.7788 1.46 0.9897 1.4291 1.495 1.3522 1.4348 1.3964 1.5462 1.1039 1.1027 1.3888 1.4937 1.5489 1.1066 1.1061 1.428 1.0945 1.459 1.4362 1.432 1.4344 1.0943 1.1071 1.1007 1.1051 1.1108 1.1045 1.3937 1.0957 1.3945 1.0953 1.4344 1.0944 1.0944 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 14 4 4 5 3 3 6 3 3 3 8 8 19 1 1 4 1 1 3 5 5 5 14 14 21 4 4 10 9 9 11 10 10 12 6 6 11 7 7 7 25 25 26 2 2 2 8 8 28 10 10 17 11 11 18 15 15 18 16 16 17 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 34 5 7 7 6 9 9 8 19 20 19 20 20 4 12 12 3 13 13 14 21 22 21 22 22 10 23 23 11 15 15 12 16 16 11 24 24 25 26 27 26 27 27 8 28 29 28 29 29 17 30 30 18 31 31 18 32 32 17 33 33 89.6868 110.7707 121.6282 115.3055 122.9957 111.715 127.5203 120.7621 112.0422 107.302 108.126 111.7284 110.4004 107.0229 110.2339 127.7676 121.9985 113.0572 121.631 125.3101 111.5718 110.4067 110.143 110.1113 107.3908 107.0727 118.9202 121.8273 119.2525 119.9861 121.1336 118.8803 119.8303 119.0808 121.0888 118.5026 121.803 119.6942 111.173 110.8471 111.5662 107.4496 107.8415 107.7857 110.6601 112.0807 104.5981 110.9585 110.2297 108.0945 120.5424 119.2194 120.2381 120.4791 119.1865 120.3344 120.5087 120.1248 119.3665 120.5087 120.071 119.4202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 34 34 34 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 9 9 3 3 6 6 3 3 3 19 19 19 20 20 20 1 1 4 4 1 1 1 3 3 3 5 5 5 21 21 21 22 22 22 4 4 23 23 9 9 15 15 9 9 11 11 10 10 16 16 10 10 12 12 10 10 30 30 11 11 31 31 15 15 32 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 6 6 7 7 14 14 14 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 12 3 13 8 28 29 6 9 6 9 8 19 20 8 19 20 1 13 1 13 1 12 1 12 10 23 10 23 14 21 22 14 21 22 14 21 22 11 24 11 24 25 26 27 25 26 27 2 28 29 2 28 29 2 28 29 11 15 11 15 12 16 12 16 17 30 17 30 6 24 6 24 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 0.2343 -179.7207 -0.0103 179.5499 80.7443 -43.6926 -160.5648 177.4429 -3.145 0.4107 179.8228 -83.1047 39.8825 155.0086 93.6961 -143.3167 -28.1906 -0.2258 -179.7669 -177.2128 3.2461 -0.3966 179.5615 -179.8539 0.1041 -179.3523 0.593 0.0121 179.9574 -177.6316 59.5768 -58.4647 61.9205 -60.8712 -178.9127 -57.0558 -179.8474 62.1111 179.8519 -0.0051 -0.0984 -179.9554 -112.4287 7.0172 127.1477 67.0754 -173.4788 -53.3482 169.3861 -65.5393 54.1705 -67.6536 57.421 177.1308 48.5978 173.6724 -66.6178 -0.1257 179.8544 179.9275 -0.0924 0.1304 -179.9605 -179.8502 0.0589 179.9994 -0.1186 -0.0203 179.8617 -0.0177 179.8423 -179.925 -0.0649 -0.0438 179.9918 179.8641 -0.1003 -0.0342 179.9322 -179.915 0.0515 -0.0104 -179.9665 179.9536 -0.0026 0.0506 -179.9931 -179.9162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.2315999999999 AuxInfo=1/0/N:13,17,18,8,15,16,5,14,9,12,7,10,11,4,6,3,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34SONC3CC3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s5;s4;s9;s10;s6s11;s7;s2s8;s10;s11;s15;s16s17;s5;s5;s8;s8;s9;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.993956 0.000000 2.507190 4.866048 0.000000 2.541436 5.627996 1.376669 0.000000 3.904381 3.767552 1.445739 2.481974 0.000000 1.727294 6.780464 2.301599 1.386321 3.675087 0.000000 1.709346 5.557772 1.314974 2.270083 2.414288 2.471073 0.000000 4.695611 2.394033 2.472145 3.326228 1.524651 4.473094 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6.639655 7.950467 4.683451 3.485459 2.188435 2.721369 8.097394 9.313770 3.945136 1.095283 3.452164 2.164923 7.329347 8.300089 7.298698 8.251752 5.634001 2.495289 8.619643 8.351610 8.678055 9.292861 10.000424 5.040864 0.000000 7.979830 9.357490 7.175139 5.868282 7.584675 6.157328 8.212379 7.823896 4.652773 3.451316 3.944413 5.376432 9.644558 8.648619 2.161243 3.438266 1.094370 2.189696 6.993129 8.596160 6.958543 8.562446 4.810349 5.997530 9.976664 10.329495 9.940135 8.154825 9.525504 2.494745 4.344588 0.000000 7.540436 10.657754 7.595558 6.167781 8.432659 5.858212 8.306174 8.803093 5.373980 3.945981 3.449239 4.654263 9.799757 9.932733 3.437926 2.161362 2.190282 1.094371 8.061077 9.402955 7.985767 9.324391 5.988484 4.820370 10.241620 10.250720 10.260108 9.663103 10.750353 4.343928 2.495985 2.508644 0.000000 7.530047 0.989735 5.331949 5.871634 4.269105 7.062146 6.168956 2.843080 5.721096 6.813742 7.877820 7.976971 6.366578 2.033722 7.166242 9.047161 8.411315 9.278943 4.532571 4.710997 2.780387 3.109374 5.042036 8.929790 6.737902 7.257380 5.576229 2.346215 2.868756 6.634307 9.895988 8.872424 10.273936 0.000000 0.5223860 0.2355479 0.1694593 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= 213 213 214 214 214 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 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= 10440 NPrTT= 52428 LenC2= 9219 LenP2D= 29595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.38D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 213 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1107.60517265629 -1106.51991800584 1.085254650454 -1107.64063658393 -1.120718578090 -1107.94755103140 -0.306914447474 -1107.94968607348 -0.002135042083 -1107.96475344266 -0.015067369177 -1107.96556422841 -0.000810785754 -1107.96577030688 -0.000206078470 -1107.96583032012 -0.000060013242 -1107.96583411722 -0.000003797095 -1107.96583693469 -0.000002817473 -1107.96580745896 0.000029475731 -1107.96580741214 0.000000046822 -1107.96580765179 -0.000000239654 -1107.96580781494 -0.000000163152 -1107.96580783660 -0.000000021658 -1107.96580783811 -0.000000001512 -1107.96580783830 -0.000000000183 -1107.96580783831 -0.000000000011 -1107.96580784 19 1.104897216960e+03 -5.339113640487e+03 1.745422323242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301064803. IVT= 167778 IEndB= 167778 NGot= 2818572288 MDV= 2522904306 LenX= 2522904306 LenY= 2522855465 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.52742790e-01 1.03321875e+00 -5.55972128e-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 8 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 -0.000066155 0.064499995 0.018666331 0.024230107 -0.003143346 0.012761512 0.013804468 -0.017375627 -0.013206514 -0.022382991 -0.052642228 -0.010048958 0.015074780 -0.016462797 -0.012943605 -0.045710299 0.000664334 0.007548531 0.020626391 0.019792264 0.004064561 -0.006100992 0.005096699 0.003395055 0.013704775 0.004920268 -0.000270358 0.016216667 -0.010557559 -0.005865875 -0.004224793 0.018256202 0.005706461 0.019883026 0.014704947 0.000925459 0.005276812 0.004520219 0.000672501 -0.005535991 0.003937740 -0.008459258 -0.015624592 -0.021856131 -0.003417130 -0.026531446 -0.001405505 0.004042180 0.017240608 -0.023238968 -0.009344253 -0.011387422 0.026245602 0.009259363 -0.006238334 -0.001876026 -0.002045801 0.003409603 0.004628319 -0.000761645 -0.006435135 -0.004191495 0.002474164 0.005866315 0.003241633 0.002973892 0.002270596 -0.004318338 -0.001757755 -0.003884242 0.003140920 0.001456817 0.004393739 0.000067429 -0.006900687 -0.001281914 0.003491441 0.000994031 0.005433658 -0.004440948 0.002351675 -0.006143718 -0.002410069 -0.012624665 0.006698981 0.000533567 -0.000486804 0.004137752 -0.003069997 -0.001634097 -0.000283159 0.004953060 0.001427758 -0.002421057 -0.005052029 -0.001046559 -0.005433905 0.000606084 0.001055978 -0.008582135 -0.011259660 0.011037692 0.064499995 0.013711789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1107.99109669435 -1107.99111540164 -0.000018707296 -1107.99111501510 0.000000386543 -1107.99111557210 -0.000000557001 -1107.99111561423 -0.000000042131 -1107.99111562828 -0.000000014045 -1107.99111562870 -0.000000000426 -1107.99111562875 -0.000000000052 -1107.99111562875 0.000000000008 -1107.99111563 9 1.103406602093e+03 -5.281415357325e+03 1.717805362752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301064803. IVT= 167778 IEndB= 167778 NGot= 2818572288 MDV= 2522904306 LenX= 2522904306 LenY= 2522855465 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -88.292125 -18.865815 -14.251045 -10.162420 -10.112377 -10.101912 -10.097197 -10.065914 -10.064546 -10.061970 -10.058468 -10.057776 -10.056274 -10.038167 -10.029835 -10.028289 -10.027611 -10.027294 -7.893392 -5.915410 -5.910611 -5.904512 -1.099293 -1.035039 -0.946983 -0.927648 -0.892672 -0.859583 -0.845836 -0.839364 -0.798424 -0.785171 -0.772768 -0.728772 -0.700917 -0.686351 -0.676489 -0.659874 -0.631147 -0.617408 -0.593182 -0.580722 -0.575635 -0.565504 -0.551987 -0.544212 -0.537759 -0.537499 -0.528472 -0.511055 -0.507772 -0.502089 -0.497640 -0.496554 -0.489200 -0.472940 -0.467634 -0.461639 -0.443352 -0.433915 -0.432262 -0.422874 -0.417476 -0.385441 -0.380818 -0.357132 -0.328486 -0.324437 -0.246504 -0.199039 -0.177072 -0.172442 -0.142388 -0.115712 -0.083427 -0.080292 -0.067531 -0.066270 -0.040094 -0.027263 -0.025235 -0.014920 -0.011393 -0.002253 0.000104 0.002030 0.009890 0.022691 0.027629 0.029464 0.031688 0.036996 0.044714 0.047883 0.055453 0.067353 0.071114 0.076878 0.088308 0.098524 0.104990 0.112805 0.115079 0.120090 0.124617 0.135392 0.140133 0.151057 0.155084 0.159897 0.171896 0.180882 0.187736 0.191448 0.198541 0.203237 0.205709 0.214809 0.220145 0.233087 0.237731 0.241482 0.247383 0.251139 0.258273 0.262766 0.265310 0.270722 0.276056 0.278751 0.279028 0.286084 0.292830 0.303451 0.312546 0.316123 0.317474 0.337550 0.344934 0.365650 0.368760 0.380015 0.397698 0.420233 0.425872 0.439424 0.452000 0.456710 0.464313 0.481475 0.508434 0.515432 0.542244 0.547834 0.567856 0.571806 0.589421 0.608048 0.643049 0.657664 0.681792 0.702377 0.717374 0.733648 0.745696 0.753817 0.787445 0.792408 0.818579 0.826628 0.839879 0.846577 0.857452 0.866483 0.894702 0.896735 0.908637 0.919608 0.922744 0.937890 0.955248 0.969307 0.976546 1.023234 1.031512 1.042342 1.055847 1.063309 1.112848 1.125512 1.151791 1.186898 1.224883 1.259523 1.267548 1.352205 1.397879 1.525084 4.922921 4.956309 5.058251 7.349416 22.130343 22.261558 22.331447 22.351849 22.424156 22.436879 22.448150 22.461465 22.468247 22.509875 22.549574 22.563777 22.618356 22.633066 22.655867 31.332811 41.374198 191.624198 121.095634 29.118820 22.044767 15.955987 15.953798 15.957677 15.952459 15.954916 15.960223 15.952965 15.953524 15.953774 15.953891 15.956730 15.953991 15.953940 15.955543 15.955629 18.392502 17.454272 17.460512 17.471269 1.882518 2.537707 1.666898 1.782481 1.559217 1.593592 1.541247 1.727949 1.684598 1.704936 1.736412 1.655765 1.586056 1.554173 1.347495 1.559814 1.562977 1.416526 1.183363 1.184162 1.170616 1.549280 1.396650 1.426225 1.330663 1.337989 1.150434 1.308739 1.180794 1.420780 1.516558 1.414256 1.473106 1.217789 1.600514 1.240817 1.243160 1.521169 1.533594 1.392004 1.218222 1.360458 2.023567 1.233288 2.199346 1.412570 1.786069 1.582376 2.078907 1.606912 1.407257 2.546086 1.686525 1.738270 1.374794 1.330334 1.275249 1.643386 1.195126 1.266383 1.303560 1.486203 1.204854 1.455216 1.377450 1.382378 1.271569 1.273626 1.297406 1.555156 1.415490 1.422534 1.557114 1.582619 1.454883 1.442729 1.424277 1.257093 1.336533 1.190011 1.414659 1.506366 1.354980 1.508440 1.455593 1.523632 1.546804 1.106978 1.468049 1.366068 1.327407 1.933402 1.724353 1.728663 1.719286 2.213219 2.075416 1.954116 2.049778 1.613877 1.712700 1.700983 1.641726 1.784805 1.981865 1.935027 1.922597 1.905463 1.990097 2.047621 1.904763 2.173580 1.987384 2.240212 2.024895 1.550265 1.562317 2.001567 2.546563 2.607414 1.695345 2.208377 1.885376 2.249672 2.223307 2.179404 2.228996 2.467233 2.510590 3.434703 2.299996 2.334611 2.570184 2.409794 2.033959 2.312723 2.258287 2.437432 2.632819 2.498367 2.718168 3.113140 2.784330 2.856763 2.873962 2.703155 2.857041 2.924175 2.872485 2.857151 2.816319 2.885348 2.804750 2.927751 2.928454 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74112 1.22721 0.97964 1.00482 1.11023 0.88026 1.79009 1.79839 1.80549 0.21137 0.20974 0.20904 0.60164 0.71366 0.79752 0.26800 0.49078 0.75876 1.13237 0.85948 0.94963 0.90410 1.16766 1.16829 1.09812 0.42121 0.37018 0.34311 1.15927 0.83089 0.83519 0.72648 0.99774 0.99537 1.07099 0.12311 0.04931 0.35297 1.17430 0.81397 0.76174 0.24629 0.79065 0.94805 0.86649 -0.08430 -0.40900 0.14174 1.17432 0.81418 0.73476 0.68895 0.87970 0.83097 0.92540 0.14921 0.09687 0.12531 1.17433 0.81385 0.73204 0.75601 0.93037 0.81970 0.85948 0.13639 0.00318 0.26334 1.17450 0.81407 0.77587 0.49102 0.93329 0.82427 0.76651 -0.02080 0.05508 0.20723 1.17430 0.81421 0.72961 0.61127 0.91408 0.88315 0.86774 0.13636 0.11642 0.12047 1.17430 0.81392 0.74599 0.59825 0.92345 0.91532 0.79646 0.14734 0.18690 0.23558 1.17436 0.81380 0.75552 0.45947 0.90684 0.91303 0.78287 -0.16218 -0.22226 0.15154 1.17437 0.81383 0.75778 0.45134 0.92703 0.89164 0.78252 -0.11180 -0.23048 0.15234 1.17434 0.81396 0.74912 0.59396 0.90545 0.93654 0.78222 0.17541 0.15053 0.19926 1.17413 0.81434 0.72284 0.73047 0.84674 0.95783 0.95325 0.10105 0.21524 0.20000 1.17440 0.81428 0.74030 0.61810 0.90410 0.88045 0.79929 0.15709 0.15237 0.07948 1.17437 0.81401 0.75356 0.56008 0.92846 0.91073 0.77703 0.11259 0.13857 0.23208 1.17437 0.81401 0.75423 0.56199 0.90300 0.93861 0.77383 0.07221 0.17590 0.22788 1.17443 0.81410 0.75920 0.54901 0.92373 0.92651 0.74731 0.02090 0.10772 0.19861 1.17444 0.81410 0.75980 0.54918 0.95314 0.89734 0.74534 0.14914 -0.02325 0.19854 0.51076 0.23319 0.51212 0.23178 0.51187 0.25236 0.50825 0.25737 0.51176 0.22226 0.50893 0.21557 0.49716 0.22227 0.50207 0.21813 0.49950 0.22427 0.51307 0.28498 0.51448 0.26272 0.51370 0.23127 0.51291 0.22428 0.51227 0.23049 0.51206 0.22909 0.48645 0.16011 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 O 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 0.402239 -0.414132 -0.141332 0.750070 -0.419666 -0.488697 -0.021031 -0.367607 -0.537516 0.427022 0.391427 -0.480783 -0.715881 -0.319860 -0.401470 -0.396025 -0.221519 -0.217756 0.256053 0.256102 0.235770 0.234374 0.265986 0.275499 0.280574 0.279798 0.276233 0.201950 0.222801 0.255031 0.262818 0.257244 0.258854 0.353432 1.00000 8.30502252e-01 7.98115432e-01 -5.79402110e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1109 2.0286 -1.4727 3.2772 -69.0266 -78.9341 -111.7557 13.4413 -10.9342 4.0796 17.5455 7.6380 -25.1836 13.4413 -10.9342 4.0796 -176.5637 -58.3374 -8.6437 -0.6747 32.8930 -27.9359 -0.0020 -22.0574 5.8814 -9.9916 -5012.0595 -2036.3957 -296.0362 461.5033 -278.3873 11.9868 -34.7525 -1.0239 -41.4919 -1110.9974 -993.4763 -420.9783 61.9770 15.4790 -32.7004 0 -1107.9911156 6.761E-9 2.428E-5 13.0446867,5.6786828,-18.7233696,9.9932533,-8.1293089,3.0330743 C01 [X(C15H16N1O1S1)] 0.3727684 0.5383355 -0.6362117 @ 0.000018833 0.000058492 0.000006785 -0.000005464 -0.000011486 0.000021108 -0.000004956 0.000124297 0.000002744 -0.000018178 0.000034337 0.000000819 0.000040584 -0.000055831 -0.000040188 -0.000033647 -0.000097534 -0.000017514 0.000001802 -0.000095502 0.000004104 0.000022617 -0.000001849 0.000033681 0.000007781 0.000001017 0.000000465 -0.000018539 0.000029008 0.000013480 0.000011172 -0.000040688 -0.000014246 0.000017320 0.000030944 0.000014285 0.000005067 0.000004099 0.000001251 -0.000010886 0.000017570 -0.000027860 -0.000017128 -0.000006439 0.000002063 -0.000010343 -0.000009329 -0.000001651 0.000023356 -0.000014936 -0.000006400 -0.000000338 0.000025928 0.000010213 -0.000005557 0.000008086 0.000024652 -0.000009790 0.000001433 -0.000014712 0.000012320 -0.000004514 -0.000005236 -0.000014759 0.000001859 -0.000008696 -0.000009255 -0.000001317 0.000002346 -0.000004325 -0.000007454 -0.000002825 -0.000007496 0.000000037 0.000001018 0.000005444 -0.000002729 -0.000004398 -0.000002347 0.000005688 -0.000004918 -0.000000498 0.000005861 0.000001002 -0.000003033 0.000001885 0.000005624 0.000003501 0.000004262 0.000001679 0.000005398 0.000000085 0.000000619 -0.000006929 0.000007023 0.000006617 0.000003048 -0.000010604 -0.000000638 0.000005225 -0.000001699 -0.000005276 242.2315999999999 AuxInfo=1/0/N:13,17,18,8,15,16,5,14,9,12,7,10,11,4,6,3,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34SONC3CC3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s5;s4;s9;s10;s6s11;s7;s2s8;s10;s11;s15;s16s17;s5;s5;s8;s8;s9;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000117065 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.2315999999999 1 1 AuxInfo=1/0/N:13,17,18,8,15,16,5,14,9,12,7,10,11,4,6,3,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34SONC3CC3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s5;s4;s9;s10;s6s11;s7;s2s8;s10;s11;s15;s16s17;s5;s5;s8;s8;s9;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13809.inp" -scrdir="/scratch/" chk=000117065-Freq.chk nprocshared=12 mem=21GB #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 000117065 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 16 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 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000143 0.000027 0.015494 0.003813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.020531e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1352.2122755817 220 508 220 68 68 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 0 242.2315999999999 AuxInfo=1/0/N:13,17,18,8,15,16,5,14,9,12,7,10,11,4,6,3,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34SONC3CC3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s5;s4;s9;s10;s6s11;s7;s2s8;s10;s11;s15;s16s17;s5;s5;s8;s8;s9;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.188414 0.000000 2.622366 4.986737 0.000000 2.681987 5.749479 1.429062 0.000000 4.067864 3.837393 1.494984 2.553018 0.000000 1.823350 6.928628 2.370301 1.434847 3.783745 0.000000 1.778837 5.700354 1.352198 2.350026 2.503028 2.540356 0.000000 4.846129 2.475168 2.522072 3.330882 1.546233 4.521967 3.384553 0.000000 4.024803 5.797420 2.534334 1.396392 3.068655 2.461358 3.687024 3.625252 0.000000 4.626770 7.015194 3.798164 2.432642 4.492026 2.820903 4.765227 4.960497 1.428011 0.000000 4.178298 8.023565 4.248952 2.832805 5.300472 2.424387 4.860904 5.839287 2.500120 1.459025 0.000000 2.890546 7.973283 3.683009 2.469710 5.003712 1.388811 3.920872 5.646585 2.885078 2.501624 1.432035 0.000000 2.860468 5.702712 2.528709 3.780574 3.030693 4.011661 1.493682 3.766954 5.043909 6.212647 6.354361 5.376294 0.000000 6.314473 1.459988 3.892140 4.727561 2.559511 6.003806 4.731383 1.548917 4.797989 6.121483 7.167500 7.104835 4.821677 0.000000 6.062243 7.518960 5.024102 3.756252 5.442987 4.256628 6.106108 5.765288 2.494557 1.436233 2.493128 3.802362 7.513195 6.697213 0.000000 5.385511 9.279562 5.682972 4.266717 6.712391 3.746510 6.248561 7.193025 3.799782 2.494086 1.434354 2.495872 7.737947 8.483176 2.849858 0.000000 6.905713 8.818976 6.243200 4.890130 6.788729 5.086099 7.215716 7.099195 3.765601 2.457542 2.850198 4.282178 8.669587 8.059858 1.393686 2.456200 0.000000 6.617601 9.626038 6.521587 5.096726 7.338672 4.880109 7.277078 7.727352 4.279711 2.851747 2.455794 3.767826 8.768777 8.866159 2.455533 1.394457 1.434402 0.000000 4.677694 4.234118 2.105992 2.691097 1.103901 4.055487 3.296364 2.207541 2.761129 4.150296 5.156302 5.109583 3.960039 2.847529 4.907722 6.507506 6.279897 6.973655 0.000000 4.363990 4.078512 2.115806 3.403719 1.102694 4.465181 2.630017 2.189849 4.070322 5.480027 6.204526 5.767134 2.613232 2.788240 6.456865 7.627989 7.796079 8.311757 1.774050 0.000000 4.963629 2.800405 2.784965 3.107182 2.192849 4.296447 3.801596 1.106586 3.099319 4.284885 5.225664 5.223605 4.495161 2.191434 4.976566 6.497132 6.268288 6.933462 2.563383 3.107029 0.000000 4.638378 2.609086 2.772059 3.722037 2.189089 4.659447 3.213390 1.106068 4.296037 5.570256 6.243472 5.844005 3.345434 2.155607 6.502487 7.600819 7.778140 8.264213 3.116917 2.546663 1.779491 0.000000 4.857898 5.165060 2.851244 2.181713 2.813079 3.465346 4.166374 3.233305 1.094513 2.182819 3.488504 3.979544 5.348045 4.127227 2.719322 4.674210 4.107292 4.913832 2.239750 3.831625 2.701184 4.115902 0.000000 3.124381 8.906918 4.544418 3.469775 5.945002 2.174459 4.520563 6.586186 3.979408 3.493084 2.191101 1.094338 5.883817 8.079736 4.681147 2.728957 4.922833 4.117565 6.122983 6.631745 6.194325 6.670849 5.073858 0.000000 3.541396 6.011652 2.924391 4.214918 3.149758 4.571942 2.156655 4.149150 5.382407 6.598382 6.832147 5.925518 1.107056 4.976183 7.842403 8.221001 9.033413 9.201589 3.898301 2.431189 4.988848 3.928766 5.578756 6.468552 0.000000 2.863959 6.592016 3.412278 4.487573 4.101579 4.393040 2.147725 4.745017 5.832823 6.878322 6.811535 5.670105 1.100672 5.827446 8.241373 8.128862 9.313041 9.263391 5.027011 3.710569 5.407263 4.185213 6.262609 5.987236 1.779840 0.000000 3.640753 4.853239 2.847846 4.179146 2.938224 4.609689 2.160079 3.247534 5.319857 6.568611 6.850942 5.977976 1.105135 4.153233 7.795086 8.252787 9.007725 9.210856 3.989526 2.491810 4.077936 2.614689 5.473702 6.554592 1.787900 1.782109 0.000000 6.821314 2.141171 4.256075 4.884994 2.869192 6.265979 5.291935 2.205394 4.668479 5.929502 7.127938 7.260498 5.549351 1.110769 6.303363 8.382484 7.668500 8.612536 2.713828 3.210247 2.531519 3.090361 3.804738 8.295941 5.590396 6.607113 5.024987 0.000000 6.504004 2.040677 4.155811 5.219983 2.764727 6.443375 4.793062 2.191396 5.471827 6.859332 7.843463 7.649224 4.570114 1.104509 7.521894 9.208436 8.903497 9.668349 3.133202 2.536449 3.105997 2.536528 4.853411 8.587386 4.545990 5.562990 3.859425 1.793274 0.000000 6.641211 7.039498 5.186701 4.110280 5.298016 4.903882 6.402357 5.523192 2.722486 2.190862 3.485709 4.687173 7.715363 6.229980 1.095742 3.945591 2.163588 3.451351 4.629264 6.303371 4.736110 6.380968 2.487024 5.641178 7.972525 8.545832 7.895677 5.689208 7.079670 0.000000 5.512348 10.091670 6.274112 4.911859 7.439449 4.100576 6.639655 7.950467 4.683451 3.485459 2.188435 2.721368 8.097394 9.313770 3.945136 1.095282 3.452164 2.164923 7.329346 8.300088 7.298698 8.251752 5.634000 2.495289 8.619643 8.351610 8.678055 9.292861 10.000424 5.040864 0.000000 7.979830 9.357489 7.175139 5.868283 7.584675 6.157328 8.212379 7.823896 4.652773 3.451316 3.944413 5.376432 9.644558 8.648619 2.161242 3.438266 1.094371 2.189696 6.993129 8.596160 6.958543 8.562445 4.810348 5.997530 9.976664 10.329495 9.940135 8.154825 9.525504 2.494745 4.344588 0.000000 7.540436 10.657753 7.595557 6.167781 8.432659 5.858212 8.306174 8.803092 5.373980 3.945981 3.449238 4.654262 9.799757 9.932733 3.437926 2.161362 2.190282 1.094371 8.061077 9.402954 7.985767 9.324390 5.988483 4.820370 10.241620 10.250720 10.260108 9.663103 10.750353 4.343928 2.495985 2.508643 0.000000 7.530047 0.989736 5.331949 5.871635 4.269105 7.062146 6.168956 2.843080 5.721096 6.813742 7.877820 7.976971 6.366578 2.033722 7.166242 9.047161 8.411314 9.278943 4.532571 4.710998 2.780386 3.109374 5.042036 8.929789 6.737902 7.257381 5.576230 2.346215 2.868757 6.634306 9.895988 8.872423 10.273935 0.000000 C15H16NOS(1+) 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 0 242.2315999999999 AuxInfo=1/0/N:13,17,18,8,15,16,5,14,9,12,7,10,11,4,6,3,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34SONC3CC3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s5;s4;s9;s10;s6s11;s7;s2s8;s10;s11;s15;s16s17;s5;s5;s8;s8;s9;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5223860 0.2355479 0.1694593 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= 10440 NPrTT= 52428 LenC2= 9219 LenP2D= 29595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.38D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1107.64412400438 -1106.51576877258 1.128355231794 -1107.67431398696 -1.158545214375 -1107.97024132200 -0.295927335042 -1107.97308200591 -0.002840683906 -1107.98970629065 -0.016624284738 -1107.99079446003 -0.001088169379 -1107.99094604025 -0.000151580228 -1107.99101140875 -0.000065368493 -1107.99101674716 -0.000005338419 -1107.99101878555 -0.000002038384 -1107.99111809091 -0.000099305359 -1107.99111787780 0.000000213104 -1107.99111825651 -0.000000378704 -1107.99111838571 -0.000000129199 -1107.99111841487 -0.000000029160 -1107.99111841601 -0.000000001145 -1107.99111841608 -0.000000000069 -1107.99111841612 -0.000000000041 -1107.99111842 19 1.103406583206e+03 -5.281415365626e+03 1.717805388422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301065167. IVT= 168142 IEndB= 168142 NGot= 2818572288 MDV= 2522903942 LenX= 2522903942 LenY= 2522855101 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= 24310 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= 2818571724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907137. 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= 24310 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= 1.03D-14 1.00D-09 XBig12= 8.06D+02 1.89D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.75D+02 2.79D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.46D+00 1.25D-01. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 7.90D-04 4.05D-03. 69 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.22D-07 3.60D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 7.78D-12 3.02D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.97D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.061 -38.356 218.233 -14.624 -14.895 97.926 566.242 -93.613 489.356 -43.070 -60.330 169.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2059.400S 2017-08-28T20:08:19.000+02:00 -88.29212 -18.86581 -14.25105 -10.16242 -10.11238 -10.10191 -10.09720 -10.06591 -10.06455 -10.06197 -10.05847 -10.05777 -10.05627 -10.03817 -10.02983 -10.02829 -10.02761 -10.02729 -7.89339 -5.91541 -5.91061 -5.90451 -1.09929 -1.03504 -0.94698 -0.92765 -0.89267 -0.85958 -0.84584 -0.83936 -0.79842 -0.78517 -0.77277 -0.72877 -0.70092 -0.68635 -0.67649 -0.65987 -0.63115 -0.61741 -0.59318 -0.58072 -0.57564 -0.56550 -0.55199 -0.54421 -0.53776 -0.53750 -0.52847 -0.51106 -0.50777 -0.50209 -0.49764 -0.49655 -0.48920 -0.47294 -0.46763 -0.46164 -0.44335 -0.43392 -0.43226 -0.42287 -0.41748 -0.38544 -0.38082 -0.35713 -0.32849 -0.32444 -0.24650 -0.19904 -0.17707 -0.17244 -0.14239 -0.11571 -0.08343 -0.08029 -0.06753 -0.06627 -0.04009 -0.02726 -0.02524 -0.01492 -0.01139 -0.00225 0.00010 0.00203 0.00989 0.02269 0.02763 0.02946 0.03169 0.03700 0.04472 0.04788 0.05545 0.06735 0.07112 0.07688 0.08831 0.09852 0.10499 0.11281 0.11508 0.12009 0.12462 0.13539 0.14013 0.15106 0.15508 0.15989 0.17189 0.18089 0.18774 0.19145 0.19854 0.20324 0.20571 0.21480 0.22015 0.23309 0.23773 0.24148 0.24739 0.25114 0.25827 0.26276 0.26531 0.27072 0.27606 0.27875 0.27903 0.28609 0.29283 0.30345 0.31255 0.31612 0.31747 0.33755 0.34493 0.36565 0.36876 0.38001 0.39769 0.42024 0.42587 0.43942 0.45200 0.45671 0.46431 0.48147 0.50843 0.51543 0.54224 0.54783 0.56785 0.57181 0.58942 0.60804 0.64305 0.65766 0.68179 0.70237 0.71738 0.73365 0.74570 0.75382 0.78745 0.79241 0.81858 0.82663 0.83988 0.84658 0.85746 0.86649 0.89471 0.89674 0.90864 0.91961 0.92275 0.93789 0.95525 0.96931 0.97655 1.02324 1.03151 1.04234 1.05585 1.06331 1.11285 1.12552 1.15179 1.18690 1.22488 1.25952 1.26755 1.35221 1.39788 1.52508 4.92292 4.95631 5.05825 7.34942 22.13034 22.26156 22.33145 22.35185 22.42416 22.43688 22.44815 22.46147 22.46825 22.50987 22.54957 22.56378 22.61836 22.63307 22.65587 31.33281 41.37420 191.62420 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 O 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 0.402241 -0.414131 -0.141306 0.750048 -0.419651 -0.488696 -0.021056 -0.367616 -0.537548 0.427047 0.391439 -0.480789 -0.715866 -0.319869 -0.401478 -0.396033 -0.221521 -0.217753 0.256050 0.256102 0.235772 0.234375 0.265993 0.275503 0.280572 0.279799 0.276231 0.201954 0.222806 0.255033 0.262821 0.257244 0.258853 0.353430 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N C C C C C C C C C C C C C C C 0.402241 -0.060701 -0.141306 0.750048 0.092501 -0.488696 -0.021056 0.102531 -0.271555 0.427047 0.391439 -0.205286 0.120736 0.104891 -0.146445 -0.133212 0.035723 0.041099 1.00000 -3.64322435e-01 5.34581174e-01 6.44208771e-01 2.95061153e+02 -3.83563352e+01 2.18233045e+02 -1.46238760e+01 -1.48946758e+01 9.79264767e+01 -6.7515 -3.1799 -0.0019 -0.0017 -0.0012 5.0123 30.0206 47.3456 70.8824 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 29.9922 47.3378 70.8473 81.9867 106.6210 111.8660 130.7086 155.4118 182.2598 217.4217 252.2312 262.2968 278.5459 308.7051 324.4509 344.2671 352.4043 408.3585 434.1658 439.9088 475.1648 518.3563 528.2605 563.4206 582.1380 602.8215 626.6944 663.7518 705.7930 731.6475 765.2811 766.2445 779.8303 782.1532 857.5895 866.8483 883.2865 896.0885 921.0742 939.3534 980.5947 981.2122 1006.5915 1010.3109 1017.1894 1023.8727 1026.8721 1038.5478 1072.1845 1084.3642 1138.7008 1156.6057 1184.7700 1193.0474 1222.4571 1239.5531 1261.7144 1272.9915 1276.5578 1291.7700 1307.2335 1334.8318 1340.7764 1363.4139 1390.4601 1403.6572 1418.0893 1429.0624 1435.2792 1446.7364 1455.2885 1457.6691 1471.4091 1479.9578 1489.8664 1509.3968 1519.9037 1587.2330 1602.8726 1625.4589 2966.8875 2987.7147 3002.8931 3035.4165 3050.8335 3068.6024 3071.0833 3098.0096 3118.6600 3138.2621 3144.3435 3153.1354 3160.1792 3162.1216 3178.8025 3578.7623 5.8849 4.9040 1.9603 3.2177 4.3301 2.5154 1.1778 4.1315 3.5938 4.1943 4.1427 1.1521 5.3897 2.8174 4.7332 4.5939 5.3584 3.3526 4.2723 4.3143 2.5975 4.4880 5.4672 6.1532 5.1067 6.7109 5.7547 5.5230 5.4888 3.5213 1.5946 1.3385 2.4327 1.9114 1.3058 1.4187 3.3892 1.4861 1.8726 4.2090 1.3882 4.5578 2.8574 1.3674 1.6398 2.2872 2.8590 4.2717 1.8662 1.6655 1.7273 1.5865 1.1177 1.9651 1.6054 2.0507 1.3789 1.4881 1.9546 1.1114 2.2500 1.5131 1.5246 1.3565 1.2141 1.1701 3.5649 5.8987 2.6116 2.8123 1.1239 1.0918 1.0780 1.2509 1.5106 2.4948 2.3963 8.1835 6.7490 6.2949 1.0660 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