Gaussian 09 GINC-KIMIK2022 CBGUSER 000290019 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.1475999999999 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.1,10.1/rA:30SOOOO1O1CCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;s2s3s7;s2s4s8;s3;s4;s11;s12;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21424.inp" -scrdir="/scratch/" chk=000290019.chk nprocshared=4 mem=7GB #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 000290019 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 32 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 1 1 2 2 3 3 4 4 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 7 8 9 10 9 11 10 12 9 15 16 10 17 18 19 20 13 21 22 14 23 24 25 26 27 28 29 30 1.446 1.451 1.7711 1.7606 1.4207 1.4582 1.4262 1.4584 1.4128 1.4629 1.5154 1.1129 1.1196 1.5114 1.1135 1.1191 1.1114 1.1092 1.5157 1.1038 1.1038 1.5157 1.1026 1.1045 1.0952 1.0983 1.1006 1.0954 1.1001 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 9 9 10 1 1 1 9 9 15 1 1 1 10 10 17 2 2 2 3 3 7 2 2 2 4 4 8 3 3 3 13 13 21 4 4 4 14 14 23 11 11 11 25 25 26 12 12 12 28 28 29 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 7 8 7 8 8 10 11 12 9 15 16 15 16 16 10 17 18 17 18 18 3 7 19 7 19 19 4 8 20 8 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 118.7005 109.1214 108.1659 106.0105 107.3096 106.9727 117.3185 115.5328 115.1401 116.5507 109.5323 108.8098 109.5236 107.8394 103.8084 113.0096 111.3636 111.2815 109.7379 108.785 102.0967 108.6044 114.2249 102.4171 104.9706 112.5035 114.2314 103.6822 109.5553 108.439 105.6962 112.8453 115.9088 103.8773 107.6186 108.966 112.76 113.027 110.2096 103.5336 108.9636 107.4564 112.9484 113.002 110.4978 111.6625 111.5551 110.9418 108.3761 108.0742 105.9966 111.5094 110.8929 111.4989 108.0234 108.2557 106.4525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 10 10 10 9 9 9 11 11 11 9 9 9 12 12 12 10 10 10 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 9 9 9 11 11 11 10 10 10 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 3 7 19 4 8 20 2 7 19 13 21 22 2 8 20 14 23 24 2 3 19 2 3 19 2 3 19 2 4 20 2 4 20 2 4 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -92.051 142.9423 30.089 139.0266 14.0198 -98.8334 24.7453 -100.2615 146.8853 82.666 -41.3964 -154.591 -148.1614 87.7761 -25.4185 -34.7598 -158.8223 87.9831 -56.5952 60.1707 -175.7803 176.4141 -71.1311 56.2568 -67.8111 169.6299 44.8352 168.4542 -71.7721 47.7265 -64.9335 179.8369 52.1832 -173.0979 -52.6495 67.0992 -35.8653 82.9798 -153.3221 89.1459 -152.0091 -28.311 -158.5119 -39.6668 84.0313 55.4746 166.6089 -67.5985 -179.5763 -68.4419 57.3507 -68.6473 42.487 168.2796 175.7634 -62.7959 55.1368 59.5475 -179.0118 -61.0791 -66.2821 55.1586 173.0913 -176.0403 -55.6153 62.8207 66.2566 -173.3185 -54.8824 -60.1035 60.3215 178.7575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 35852 LenC2= 6729 LenP2D= 21906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.04D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00370 0.00561 0.00684 0.00866 0.00930 0.01219 0.01476 0.01597 0.03034 0.03318 0.04637 0.04818 0.05106 0.05421 0.05460 0.05616 0.05690 0.05706 0.05723 0.05745 0.05777 0.05863 0.06362 0.06951 0.07414 0.07822 0.08234 0.08653 0.08991 0.09199 0.09492 0.09686 0.10146 0.11106 0.11370 0.12732 0.13488 0.13523 0.13979 0.15390 0.15920 0.15969 0.15999 0.16001 0.16004 0.16246 0.18892 0.19664 0.21520 0.21953 0.22346 0.23491 0.25125 0.26252 0.27833 0.29603 0.30783 0.30886 0.31157 0.31675 0.31988 0.32269 0.32353 0.32482 0.32772 0.33183 0.33234 0.33305 0.33345 0.33532 0.33645 0.33843 0.33880 0.33997 0.34211 0.34281 0.36758 0.36935 0.37934 0.42118 0.44623 0.58990 0.96568 RFO step: Lambda=-8.43725425D-08. 1 2 3 0.00189376 0.00000311 0.00000000 0.00000244 0.00000058 0.00000058 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 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 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 3.08486 3.08737 3.69227 3.65301 2.79425 2.83230 2.72287 2.80581 2.68903 2.81236 2.89364 2.07838 2.07864 2.88389 2.07918 2.07741 2.09996 2.10383 2.88392 2.09970 2.09378 2.88280 2.10025 2.09068 2.08838 2.08498 2.08445 2.08851 2.08475 2.08488 2.11509 1.93036 1.86405 1.86083 1.90567 1.75420 1.99961 1.98871 1.99097 1.98182 1.77894 1.81482 1.95650 1.95925 1.96083 1.87697 1.82287 1.84534 1.97355 1.96470 1.96724 1.97737 1.97465 1.78244 1.88120 1.94208 1.90480 1.88084 1.92259 1.88286 1.86614 1.96511 1.94548 1.86701 1.89889 1.90915 1.94875 1.95041 1.88885 1.86726 1.89710 1.89536 1.94787 1.95037 1.90424 1.92405 1.93024 1.93215 1.89514 1.89487 1.88634 1.92208 1.92787 1.93404 1.89289 1.89429 1.89168 -1.27101 2.90445 0.86346 2.68059 0.57287 -1.46812 0.69371 -1.41401 2.82818 1.18840 -0.91283 -2.99204 -2.77923 1.40273 -0.67649 -0.82671 -2.92794 1.27603 -0.99833 1.14963 -3.08873 2.89995 -1.35330 0.77381 -1.17319 2.91132 0.82344 -3.06504 -0.95736 1.10270 -1.25135 2.96530 0.82296 -3.06534 -0.95958 1.11007 -0.85030 1.34999 -2.82183 1.15424 -2.92867 -0.81730 -2.90263 -0.70235 1.40901 1.16318 -3.08089 -0.92636 -3.11685 -1.07774 1.07679 -0.86243 1.17668 -2.95197 -3.13117 -1.03516 1.05511 1.07637 -3.11081 -1.02054 -1.04206 1.05395 -3.13896 -3.13832 -1.04789 1.04874 1.07175 -3.12101 -1.02437 -1.06591 1.02452 3.12116 0.00005 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0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00026 0.00030 -0.00010 0.00016 -0.00052 -0.00008 0.00028 0.00009 0.00008 0.00006 0.00012 0.00000 -0.00003 0.00005 0.00003 -0.00009 -0.00003 0.00000 -0.00009 0.00000 0.00001 -0.00005 -0.00003 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00002 0.00001 0.00010 0.00036 0.00022 -0.00017 -0.00013 -0.00050 0.00006 0.00006 -0.00015 -0.00016 -0.00013 0.00016 0.00024 -0.00014 0.00002 -0.00013 0.00020 -0.00027 -0.00006 0.00019 0.00005 -0.00001 0.00012 0.00015 -0.00017 -0.00007 -0.00001 0.00005 0.00015 -0.00002 0.00030 -0.00025 -0.00021 -0.00005 0.00002 0.00001 -0.00003 0.00000 0.00004 -0.00011 0.00005 -0.00002 0.00008 -0.00001 0.00001 0.00004 0.00007 -0.00004 0.00000 -0.00004 -0.00003 0.00007 -0.00008 0.00008 -0.00006 0.00001 -0.00002 0.00111 0.00098 0.00095 0.00083 0.00070 0.00067 0.00124 0.00111 0.00108 -0.00075 -0.00073 -0.00075 -0.00056 -0.00053 -0.00055 -0.00101 -0.00099 -0.00101 -0.00023 -0.00037 -0.00024 0.00018 0.00065 0.00047 -0.00046 -0.00048 -0.00032 -0.00166 -0.00171 -0.00164 -0.00014 -0.00050 -0.00029 0.00060 0.00066 0.00069 -0.00082 -0.00088 -0.00107 -0.00093 -0.00098 -0.00117 -0.00082 -0.00087 -0.00106 0.00035 0.00066 0.00042 0.00048 0.00079 0.00055 0.00066 0.00097 0.00073 -0.00061 -0.00054 -0.00056 -0.00059 -0.00053 -0.00055 -0.00063 -0.00056 -0.00058 0.00084 0.00076 0.00073 0.00081 0.00073 0.00070 0.00074 0.00066 0.00063 -0.00003 0.00004 -0.00011 -0.00003 -0.00012 0.00002 0.00010 -0.00002 -0.00007 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00004 0.00010 -0.00002 0.00002 0.00005 -0.00001 0.00003 0.00005 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00008 0.00004 -0.00001 -0.00008 0.00000 -0.00004 0.00006 -0.00019 0.00002 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0.00009 0.00013 0.00007 0.00022 0.00034 -0.00021 0.00013 -0.00064 -0.00006 0.00039 0.00007 0.00001 0.00008 0.00011 0.00000 -0.00003 0.00002 -0.00002 0.00001 -0.00005 0.00002 -0.00004 -0.00001 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00018 0.00040 0.00021 -0.00025 -0.00014 -0.00054 0.00012 -0.00013 -0.00014 -0.00019 -0.00009 0.00020 0.00023 -0.00007 -0.00008 -0.00014 0.00021 -0.00026 0.00001 0.00022 -0.00006 0.00000 0.00011 0.00033 -0.00024 -0.00013 -0.00006 0.00009 -0.00003 0.00004 0.00025 -0.00011 -0.00022 0.00001 -0.00003 0.00004 -0.00006 -0.00001 0.00005 0.00002 0.00001 0.00006 0.00004 -0.00005 -0.00007 0.00006 0.00009 -0.00005 0.00000 -0.00004 -0.00006 0.00012 -0.00013 0.00004 -0.00003 0.00002 -0.00002 0.00118 0.00107 0.00112 0.00084 0.00072 0.00078 0.00129 0.00118 0.00123 -0.00094 -0.00099 -0.00090 -0.00066 -0.00070 -0.00062 -0.00123 -0.00127 -0.00118 -0.00011 -0.00034 -0.00016 0.00024 0.00057 0.00030 -0.00083 -0.00080 -0.00050 -0.00293 -0.00301 -0.00295 -0.00062 -0.00076 -0.00058 0.00067 0.00073 0.00069 -0.00079 -0.00089 -0.00123 -0.00089 -0.00098 -0.00132 -0.00087 -0.00097 -0.00131 0.00049 0.00072 0.00061 0.00065 0.00089 0.00077 0.00077 0.00100 0.00089 -0.00096 -0.00087 -0.00092 -0.00089 -0.00080 -0.00085 -0.00091 -0.00081 -0.00087 0.00078 0.00074 0.00066 0.00074 0.00069 0.00061 0.00083 0.00079 0.00071 3.08508 3.08771 3.69206 3.65314 2.79361 2.83224 2.72325 2.80588 2.68904 2.81244 2.89375 2.07838 2.07862 2.88391 2.07917 2.07742 2.09991 2.10386 2.88388 2.09968 2.09382 2.88280 2.10023 2.09069 2.08839 2.08499 2.08448 2.08851 2.08477 2.08489 2.11527 1.93077 1.86426 1.86058 1.90554 1.75366 1.99973 1.98858 1.99084 1.98163 1.77885 1.81503 1.95672 1.95917 1.96074 1.87683 1.82308 1.84508 1.97356 1.96492 1.96718 1.97737 1.97476 1.78278 1.88097 1.94195 1.90474 1.88093 1.92256 1.88290 1.86639 1.96499 1.94526 1.86702 1.89886 1.90920 1.94869 1.95041 1.88890 1.86727 1.89711 1.89541 1.94791 1.95031 1.90418 1.92410 1.93032 1.93210 1.89514 1.89483 1.88628 1.92220 1.92774 1.93408 1.89286 1.89431 1.89166 -1.26983 2.90552 0.86458 2.68143 0.57360 -1.46734 0.69500 -1.41284 2.82941 1.18746 -0.91382 -2.99294 -2.77989 1.40202 -0.67710 -0.82794 -2.92921 1.27484 -0.99844 1.14929 -3.08890 2.90019 -1.35273 0.77411 -1.17402 2.91052 0.82294 -3.06796 -0.96038 1.09975 -1.25196 2.96455 0.82238 -3.06467 -0.95885 1.11077 -0.85109 1.34910 -2.82306 1.15335 -2.92965 -0.81862 -2.90351 -0.70332 1.40771 1.16367 -3.08017 -0.92575 -3.11620 -1.07685 1.07756 -0.86166 1.17769 -2.95108 -3.13213 -1.03603 1.05419 1.07548 -3.11160 -1.02139 -1.04296 1.05314 -3.13983 -3.13754 -1.04716 1.04940 1.07249 -3.12031 -1.02376 -1.06508 1.02531 3.12186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000015 0.009333 0.001894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.196159e-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 1 1 1 1 2 2 3 3 4 4 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 7 8 9 10 9 11 10 12 9 15 16 10 17 18 19 20 13 21 22 14 23 24 25 26 27 28 29 30 1.6324 1.6338 1.9539 1.9331 1.4787 1.4988 1.4409 1.4848 1.423 1.4882 1.5312 1.0998 1.1 1.5261 1.1003 1.0993 1.1113 1.1133 1.5261 1.1111 1.108 1.5255 1.1114 1.1063 1.1051 1.1033 1.103 1.1052 1.1032 1.1033 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 5 5 5 6 6 7 9 9 10 1 1 1 9 9 15 1 1 1 10 10 17 2 2 2 3 3 7 2 2 2 4 4 8 3 3 3 13 13 21 4 4 4 14 14 23 11 11 11 25 25 26 12 12 12 28 28 29 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 7 8 7 8 8 10 11 12 9 15 16 15 16 16 10 17 18 17 18 18 3 7 19 7 19 19 4 8 20 8 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 121.1857 110.6017 106.8022 106.6176 109.1871 100.5083 114.5694 113.9444 114.0744 113.5497 101.9259 103.9817 112.0991 112.2565 112.3472 107.5427 104.4428 105.7301 113.0764 112.5689 112.7145 113.295 113.139 102.1265 107.7851 111.273 109.1372 107.7641 110.1565 107.88 106.9218 112.5923 111.468 106.972 108.7986 109.3864 111.6553 111.7505 108.2231 106.9859 108.6955 108.596 111.6047 111.7479 109.105 110.2397 110.5945 110.7042 108.5835 108.5679 108.0791 110.127 110.4589 110.8121 108.4545 108.5349 108.3852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 10 10 10 9 9 9 11 11 11 9 9 9 12 12 12 10 10 10 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 9 9 9 11 11 11 10 10 10 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 3 7 19 4 8 20 2 7 19 13 21 22 2 8 20 14 23 24 2 3 19 2 3 19 2 3 19 2 4 20 2 4 20 2 4 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -72.8236 166.4129 49.4728 153.5867 32.8232 -84.1169 39.7465 -81.017 162.0428 68.0902 -52.3014 -171.4315 -159.238 80.3703 -38.7598 -47.3672 -167.7588 73.111 -57.1999 65.8691 -176.9714 166.155 -77.5383 44.3363 -67.2186 166.8066 47.1796 -175.6137 -54.8529 63.1799 -71.6968 169.8993 47.152 -175.631 -54.9799 63.6025 -48.7184 77.3485 -161.6792 66.133 -167.8002 -46.8279 -166.3086 -40.2418 80.7305 66.6453 -176.522 -53.0767 -178.5826 -61.7499 61.6955 -49.4137 67.4191 -169.1356 -179.4027 -59.3102 60.4535 61.6714 -178.2361 -58.4724 -59.7054 60.3871 -179.8492 -179.8126 -60.0399 60.0886 61.4069 -178.8205 -58.6919 -61.072 58.7006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.1475999999999 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.1,10.1/rA:30SOOOO1O1CCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;s2s3s7;s2s4s8;s3;s4;s11;s12;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.035379 0.000000 3.321537 2.311910 0.000000 3.928099 2.257654 4.057817 0.000000 1.446018 3.909385 3.448840 4.615451 0.000000 1.450975 4.035900 4.617072 4.813597 2.492283 0.000000 1.771080 2.466030 2.333844 4.288557 2.627835 2.580624 0.000000 1.760565 2.426108 3.634113 2.331469 2.603453 2.593269 2.838443 0.000000 2.798640 1.420652 1.426154 3.593192 3.517873 3.840871 1.515375 3.050023 0.000000 2.732054 1.458192 2.837873 1.412822 3.344726 3.856678 3.026579 1.511394 2.458868 0.000000 4.702249 2.914852 1.458403 4.410296 4.799840 6.005505 3.694454 4.685370 2.440051 3.521734 0.000000 5.141447 2.798604 4.345941 1.462948 5.719944 6.138681 5.163355 3.700590 4.097978 2.427436 4.198680 0.000000 5.354217 4.110583 2.341942 5.178452 5.038508 6.757489 4.649267 5.383169 3.670028 4.283412 1.515715 4.924580 0.000000 6.267727 4.143389 5.851983 2.339918 6.892260 7.096579 6.480439 4.639802 5.515322 3.659955 5.689711 1.515658 6.349537 0.000000 2.386066 2.973250 3.261733 4.824776 3.478759 2.583693 1.112916 3.409555 2.159207 3.743846 4.490474 5.721216 5.594667 6.942326 0.000000 2.380912 3.368008 2.394138 5.225656 2.697025 3.151905 1.119550 3.734856 2.142247 3.881351 3.759420 6.009767 4.500882 7.396798 1.756912 0.000000 2.401603 3.392609 4.394687 2.655591 2.770245 3.103531 3.797390 1.113484 4.048946 2.158902 5.383548 4.025406 5.844203 4.756006 4.424660 4.562846 0.000000 2.404609 2.742136 4.427772 2.434661 3.523494 2.673749 3.321894 1.119091 3.548758 2.150812 5.415465 3.854426 6.284444 4.546974 3.558570 4.347760 1.736225 0.000000 3.747247 1.983063 2.117191 4.227643 4.559430 4.576892 2.216777 3.987854 1.111420 3.329417 2.649683 4.508658 4.077970 5.876699 2.397369 2.700968 5.037628 4.283734 0.000000 3.097431 2.092771 2.474928 2.107865 3.232635 4.428673 3.354188 2.231480 2.698408 1.109159 3.015038 2.686025 3.435368 4.009794 4.277982 3.947816 2.567549 3.120968 3.642103 0.000000 5.315305 3.486416 2.078419 5.243991 5.511796 6.502253 4.004506 5.475023 2.776785 4.383283 1.103806 4.979851 2.193238 6.439140 4.611241 3.945644 6.278230 6.107373 2.560274 4.029514 0.000000 4.901509 2.529391 2.095623 3.696821 5.177725 6.174596 4.047659 4.491195 2.617703 3.119331 1.103781 3.238133 2.196492 4.690914 4.771590 4.386673 5.171993 5.098380 2.778140 2.736944 1.810662 0.000000 5.324973 3.167613 4.120901 2.098669 5.634560 6.493100 5.355814 4.018177 4.246283 2.639789 3.797394 1.102630 4.218610 2.194591 6.079928 6.050268 4.220550 4.439259 4.752560 2.417940 4.691271 2.886209 0.000000 5.280587 2.480140 4.103874 2.080762 5.998400 6.240078 4.943275 4.053642 3.708046 2.725940 3.820063 1.104501 4.804404 2.196691 5.379629 5.784466 4.625978 4.128106 3.859814 3.086706 4.402754 2.795811 1.813458 0.000000 6.416811 4.895430 3.326644 5.830613 6.122842 7.817256 5.657874 6.331766 4.560280 5.116867 2.173071 5.322675 1.095150 6.655971 6.551166 5.520198 6.772139 7.189371 4.805492 4.276233 2.555443 2.601299 4.537239 5.150259 0.000000 5.096060 4.093757 2.621844 4.724865 4.641083 6.542961 4.762085 4.943250 3.901583 3.883811 2.174123 4.549796 1.098283 5.903392 5.795735 4.720628 5.217395 5.912182 4.537686 2.873716 3.108609 2.533140 3.726061 4.678820 1.778748 0.000000 5.401347 4.688888 2.549496 5.947338 4.907172 6.761285 4.653596 5.761636 3.956250 4.880729 2.168233 5.873002 1.100608 7.325873 5.601695 4.244896 6.219197 6.717160 4.378241 4.044365 2.556982 3.105045 5.208517 5.753532 1.777244 1.756074 0.000000 7.223570 4.863170 6.424324 3.325592 7.815080 8.102016 7.283157 5.654131 6.176610 4.548409 6.025906 2.171296 6.637673 1.095378 7.743317 8.156475 5.803582 5.592242 6.416694 4.778291 6.697944 4.960924 2.597229 2.560583 6.770619 6.258844 7.678898 0.000000 6.316964 4.273541 6.270730 2.547961 7.129890 6.945084 6.542876 4.673762 5.689398 3.926727 6.250915 2.167151 7.082911 1.100056 6.842094 7.547508 4.860836 4.317253 5.972050 4.531285 6.919336 5.272585 3.102535 2.555134 7.460749 6.702927 8.015987 1.776410 0.000000 6.411702 4.722021 6.297694 2.617100 6.891503 7.233419 6.891166 4.710547 6.068359 3.915257 6.233364 2.173326 6.703540 1.098219 7.431302 7.783399 4.565202 4.679972 6.582611 4.152480 7.092138 5.309359 2.528785 3.110663 7.043478 6.093807 7.644353 1.777530 1.760831 0.000000 0.6935057 0.4846662 0.3325823 -18.73232 -10.03179 -10.02761 -9.96104 -9.95664 -9.94081 -9.93866 -9.89743 -9.89355 -7.91868 -5.93819 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4.045343 4.518010 2.175054 4.907073 1.103323 6.266490 5.986317 4.885563 5.986523 6.491725 4.591003 3.561536 3.109229 2.545573 4.129212 4.773907 1.793258 0.000000 5.750966 4.966095 2.675120 6.365169 5.159399 7.186364 4.810123 6.359761 4.009449 5.384315 2.176229 6.085452 1.103043 7.524508 5.777892 4.462234 6.948049 7.103786 4.228842 4.617725 2.535243 3.108161 5.519279 5.699111 1.792855 1.785882 0.000000 7.361797 5.034112 6.345901 3.396305 7.538541 8.642081 7.440524 5.751887 6.276733 4.585136 5.864837 2.170009 6.600747 1.105191 7.836430 8.292634 5.862372 6.053634 6.640620 4.747768 6.398367 4.769251 2.545114 2.542403 6.592816 6.390059 7.667844 0.000000 6.704340 4.422015 6.315201 2.669831 7.234679 7.750708 6.829216 4.912514 5.853418 4.032243 6.148575 2.172727 7.187447 1.103201 6.999296 7.815432 5.094117 4.921518 6.182954 4.599123 6.586117 5.133813 3.107375 2.531399 7.384867 7.054631 8.162104 1.791762 0.000000 6.551818 4.891571 6.374195 2.675571 6.727678 7.687270 7.072356 4.792951 6.207288 3.994264 6.293430 2.177244 7.045207 1.103272 7.439571 7.971069 4.629605 5.115299 6.796153 4.239947 6.987366 5.302234 2.537219 3.107328 7.286539 6.644168 8.043690 1.792724 1.789424 0.000000 0.6421112 0.4510220 0.3114232 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= 177 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 35852 LenC2= 6681 LenP2D= 21494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.17D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1086.87189954230 -1086.82766344690 0.044236095397 -1087.30159383487 -0.473930387971 -1087.35665059868 -0.055056763802 -1087.42925889126 -0.072608292585 -1087.43099369724 -0.001734805976 -1087.43123987388 -0.000246176644 -1087.43133271335 -0.000092839471 -1087.43133836237 -0.000005649023 -1087.43134646818 -0.000008105809 -1087.43134670732 -0.000000239135 -1087.43134701295 -0.000000305635 -1087.43134709860 -0.000000085644 -1087.43134710993 -0.000000011335 -1087.43134711174 -0.000000001802 -1087.43134711181 -0.000000000077 -1087.43134711179 0.000000000024 -1087.43134711 17 1.085192582530e+03 -4.934545929174e+03 1.574534731806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.22177885e+00 -1.52159692e+00 8.40718400e-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 16 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.089269360 -0.022817945 0.055773071 -0.015316241 0.010624673 0.021774258 0.015664561 -0.009038120 -0.007491932 0.003865402 0.012267997 -0.011341936 0.054107814 -0.086910735 -0.167358746 0.107232760 0.138410137 0.074085345 0.012843390 -0.048332361 0.061046920 -0.060098171 0.040366256 -0.012208695 -0.001561464 -0.011914640 -0.000282106 -0.009498648 0.002185154 0.003297677 0.001276259 -0.000236692 -0.003003666 -0.001082894 0.005060234 0.004345695 -0.001129473 -0.006614360 -0.004701393 -0.007727103 0.002161323 0.000145254 -0.005305323 0.007215063 -0.009213805 -0.007280400 0.009648593 -0.006336746 0.010054664 -0.009912105 0.001282194 0.005804705 -0.013992442 0.002008113 0.006675435 -0.000028560 -0.000248481 0.003413560 0.001490527 -0.003051517 -0.003593933 -0.003933109 0.002454196 -0.004373054 -0.002185403 0.000895918 -0.002651850 -0.004969573 -0.002642682 -0.003716393 -0.002611134 -0.000631774 -0.004909772 -0.004422606 0.000104322 -0.002348506 0.003832911 -0.001433329 0.002029926 -0.001271659 0.002626037 -0.005627411 -0.003234265 0.000905184 0.001603670 -0.000279663 0.003518542 0.000917852 -0.000557495 -0.004315921 0.167358746 0.033486184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.52238936246 -1087.52239744084 -0.000008078384 -1087.52239663522 0.000000805628 -1087.52239753344 -0.000000898226 -1087.52239758040 -0.000000046956 -1087.52239758550 -0.000000005099 -1087.52239758737 -0.000000001876 -1087.52239758740 -0.000000000030 -1087.52239758742 -0.000000000022 -1087.52239759 9 1.083333559121e+03 -4.840707219526e+03 1.529197995248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.286646 -18.795129 -18.794154 -18.793438 -18.756776 -18.756418 -10.034525 -10.026972 -9.965364 -9.961927 -9.958998 -9.954843 -9.901273 -9.899865 -7.879129 -5.898912 -5.897223 -5.896071 -1.003714 -0.971570 -0.960629 -0.924414 -0.869419 -0.747364 -0.744751 -0.701944 -0.689388 -0.618116 -0.612290 -0.574996 -0.564655 -0.538010 -0.493431 -0.487798 -0.467671 -0.460116 -0.444682 -0.435738 -0.429879 -0.421504 -0.406108 -0.403363 -0.384852 -0.375445 -0.364448 -0.354922 -0.352375 -0.349852 -0.337081 -0.329495 -0.326700 -0.297597 -0.287143 -0.259589 -0.249755 -0.242752 -0.237688 -0.233059 -0.228329 -0.227722 -0.079487 -0.031856 -0.023136 0.007016 0.039734 0.047214 0.055567 0.062768 0.078493 0.086270 0.089588 0.098832 0.105257 0.112972 0.122139 0.131986 0.135417 0.138863 0.148960 0.153236 0.155019 0.167536 0.170283 0.174966 0.175300 0.178926 0.183880 0.194609 0.195014 0.214625 0.241806 0.250686 0.259508 0.268819 0.274685 0.276308 0.281170 0.282554 0.290901 0.303294 0.312168 0.322391 0.327376 0.347323 0.361813 0.369774 0.374305 0.395341 0.418138 0.421569 0.437064 0.454999 0.487708 0.506889 0.519121 0.562930 0.592258 0.640449 0.654027 0.705137 0.722437 0.738943 0.747712 0.767378 0.770860 0.796204 0.805030 0.835424 0.848134 0.855399 0.873232 0.884718 0.901962 0.914210 0.923394 0.930084 0.957231 0.995279 1.006235 1.019235 1.023705 1.047173 1.058404 1.067768 1.073569 1.074533 1.089473 1.112568 1.123798 1.158063 1.177649 1.208937 1.237050 1.244430 1.266099 1.291606 1.333689 1.394840 1.483845 1.666551 1.736013 1.807883 5.092313 5.116752 5.131636 7.344185 22.390984 22.457025 22.511653 22.518226 22.566535 22.594060 22.614000 22.623981 41.418300 41.437518 41.495862 41.527221 41.545721 191.574948 121.098035 29.116752 29.116981 29.116812 29.119434 29.119476 15.961193 15.960596 15.959556 15.959747 15.953400 15.952827 15.956521 15.956464 18.405180 17.467731 17.472950 17.475534 2.311898 2.481893 2.601243 2.722541 2.849488 1.860732 1.594740 1.622322 1.543288 2.077206 1.904826 1.506410 1.689220 1.692775 1.512898 1.576824 1.525667 1.273459 1.393981 1.533592 1.080058 1.238920 1.375272 1.994415 1.619736 2.132002 1.485630 1.374359 1.335912 1.402170 1.366092 1.350291 1.460359 2.110704 2.166710 2.186246 2.285984 2.193048 2.284916 2.285082 2.250616 2.244068 3.066135 2.715270 2.575988 2.558747 2.266115 1.947512 1.509109 1.933390 1.380403 1.654394 1.454887 1.498750 1.377716 1.641199 1.211646 1.599237 1.558834 1.399268 1.422746 1.357681 1.450487 1.068492 1.297383 1.261462 1.396426 1.284755 1.445164 1.794641 1.457540 1.975499 1.424700 1.448666 1.456814 1.464170 1.459115 1.412969 1.438798 1.515599 1.441691 1.503292 1.945058 1.862418 2.051154 1.999108 2.185712 2.260848 1.667371 1.979362 2.588096 2.418866 1.968722 2.298409 2.145945 2.210188 2.086951 2.651311 2.368931 2.488693 2.543953 2.744905 2.655336 2.538821 2.674401 2.577339 2.609593 2.650763 2.678890 2.833121 2.914600 2.929140 2.889261 2.878539 2.915260 2.983203 3.056471 2.893189 2.999279 3.007697 2.927794 2.799368 2.863546 2.677213 2.637554 2.604350 2.647998 2.649177 2.733851 2.793148 2.757127 2.745029 2.874633 2.809886 2.923631 2.874066 2.851486 3.131443 3.089894 4.774605 4.738277 5.241720 5.224148 5.253843 13.882544 13.885475 13.811542 29.709115 57.401233 57.401610 57.406917 57.412199 57.385767 57.385614 57.382283 57.383379 105.857782 105.855727 105.844841 105.844195 105.847749 495.324996 1.083333559121D+03 PT2039.400S 2018-04-12T20:31:59.000+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 S O O O O O C C C C C C C C H H H H H H H H H H H H H H H H 1.161242 -0.243928 -0.254646 -0.243901 -0.581950 -0.601947 -0.667003 -0.702704 0.000842 0.058633 -0.229559 -0.217169 -0.683023 -0.690618 0.281113 0.313320 0.315557 0.299989 0.233989 0.252573 0.211371 0.216287 0.188783 0.229001 0.210023 0.226119 0.240703 0.209326 0.237609 0.229966 0.00000 -18.75642 -10.03453 -10.02697 -9.96536 -9.96193 -9.95900 -9.95484 -9.90127 -9.89986 -7.87913 -5.89891 -5.89722 -5.89607 -1.00371 -0.97157 -0.96063 -0.92441 -0.86942 -0.74736 -0.74475 -0.70194 -0.68939 -0.61812 -0.61229 -0.57500 -0.56466 -0.53801 -0.49343 -0.48780 -0.46767 -0.46012 -0.44468 -0.43574 -0.42988 -0.42150 -0.40611 -0.40336 -0.38485 -0.37545 -0.36445 -0.35492 -0.35238 -0.34985 -0.33708 -0.32949 -0.32670 -0.29760 -0.28714 -0.25959 -0.24975 -0.24275 -0.23769 -0.23306 -0.22833 -0.22772 -0.07949 -0.03186 -0.02314 0.00702 0.03973 0.04721 0.05557 0.06277 0.07849 0.08627 0.08959 0.09883 0.10526 0.11297 0.12214 0.13199 0.13542 0.13886 0.14896 0.15324 0.15502 0.16754 0.17028 0.17497 0.17530 0.17893 0.18388 0.19461 0.19501 0.21463 0.24181 0.25069 0.25951 0.26882 0.27469 0.27631 0.28117 0.28255 0.29090 0.30329 0.31217 0.32239 0.32738 0.34732 0.36181 0.36977 0.37430 0.39534 0.41814 0.42157 0.43706 0.45500 0.48771 0.50689 0.51912 0.56293 0.59226 0.64045 0.65403 0.70514 0.72244 0.73894 0.74771 0.76738 0.77086 0.79620 0.80503 0.83542 0.84813 0.85540 0.87323 0.88472 0.90196 0.91421 0.92339 0.93008 0.95723 0.99528 1.00623 1.01924 1.02370 1.04717 1.05840 1.06777 1.07357 1.07453 1.08947 1.11257 1.12380 1.15806 1.17765 1.20894 1.23705 1.24443 1.26610 1.29161 1.33369 1.39484 1.48385 1.66655 1.73601 1.80788 5.09231 5.11675 5.13164 7.34419 22.39098 22.45702 22.51165 22.51823 22.56654 22.59406 22.61400 22.62398 41.41830 41.43752 41.49586 41.52722 41.54572 191.57495 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74104 1.22738 0.97759 1.00585 1.13754 0.59053 1.79723 1.79743 1.79678 0.20926 0.20909 0.20890 0.70119 0.70599 0.69965 0.44412 0.43148 0.36889 1.13246 0.85925 0.94995 0.90981 1.15685 1.13464 1.10285 0.36923 0.31151 0.32228 1.13241 0.85932 0.94623 0.92095 1.14736 1.09889 1.16390 0.35384 0.27732 0.35385 1.13240 0.85932 0.94747 0.91095 0.93986 1.13494 1.33936 0.14435 0.37117 0.47120 1.13288 0.85892 0.97836 1.02411 1.22857 1.14716 0.88021 0.51106 0.46516 0.31991 1.13288 0.85890 0.97843 1.02234 1.01210 1.05337 1.19053 0.39217 0.42257 0.49466 1.17436 0.81401 0.72499 0.78271 0.91259 0.87991 0.84579 0.12506 0.19311 0.14919 1.17436 0.81398 0.72737 0.77641 0.77275 0.88515 0.98349 0.07387 0.12960 0.29012 1.17457 0.81403 0.76403 0.49397 0.81785 0.78005 0.88280 0.05121 0.05383 0.14071 1.17452 0.81405 0.75568 0.53128 0.79099 0.87455 0.82428 -0.01431 0.08158 0.10135 1.17444 0.81417 0.74761 0.60520 0.79790 0.83854 0.93789 0.10182 0.07325 0.12406 1.17445 0.81420 0.74893 0.60227 0.76193 0.84853 0.96213 0.02474 0.11044 0.17036 1.17422 0.81436 0.72672 0.68216 0.93068 0.89787 0.89178 0.21416 0.17652 0.16402 1.17422 0.81435 0.72624 0.68624 0.87802 0.90395 0.93799 0.14503 0.17681 0.23651 0.50213 0.22161 0.49998 0.20168 0.50132 0.19216 0.50049 0.20688 0.51260 0.26034 0.50766 0.24714 0.51486 0.28560 0.51642 0.26847 0.51493 0.29156 0.51413 0.26346 0.50748 0.28516 0.50779 0.25596 0.50836 0.25826 0.50736 0.28376 0.50805 0.25644 0.50850 0.26080 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 S O O O O O C C C C C C C C H H H H H H H H H H H H H H H H 0.950062 -0.248847 -0.254061 -0.251003 -0.546335 -0.557950 -0.601727 -0.627078 0.026944 0.066053 -0.214877 -0.217983 -0.672490 -0.679359 0.276264 0.298347 0.306516 0.292624 0.227056 0.245196 0.199542 0.215108 0.193513 0.222405 0.207360 0.236255 0.233376 0.208880 0.235503 0.230706 0.00000 -2.22086682e+00 -1.46172669e+00 1.07685167e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6449 -3.7153 2.7371 7.2911 -102.0590 -90.2971 -95.4757 -6.2034 11.5236 -3.5791 -6.1150 5.6468 0.4682 -6.2034 11.5236 -3.5791 -122.3582 -54.1893 23.4992 -33.5880 -51.6214 18.4647 -16.4668 -10.7213 1.6521 -1.6292 -2669.0018 -1761.7876 -464.4407 -244.5562 40.9620 -76.5231 3.8762 41.2424 7.4258 -822.8358 -529.1232 -361.0968 -0.4427 -3.1815 -23.1607 0 -1087.5223976 3.27E-9 2.831E-5 -4.5463872,4.1982598,0.3481274,-4.6120408,8.5675443,-2.6609572 C01 [X(C8H16O5S1)] -2.2208668 -1.4617267 1.0768517 @ -0.000055208 -0.000074350 -0.000017740 0.000099124 -0.000045832 -0.000003414 0.000020811 -0.000045506 -0.000055764 0.000012853 -0.000003355 -0.000001753 -0.000014113 -0.000030555 -0.000041651 0.000069021 0.000050042 0.000040773 0.000010389 0.000036486 0.000005485 0.000008268 -0.000014330 -0.000005233 -0.000108368 0.000097924 0.000062039 -0.000044843 0.000010764 0.000016176 0.000007403 -0.000009187 0.000004582 0.000021291 0.000014482 -0.000008523 -0.000023900 0.000007641 0.000014781 -0.000010937 -0.000010699 0.000001460 0.000017082 -0.000002176 -0.000009298 -0.000001023 0.000004975 0.000003613 0.000008012 0.000007759 0.000008383 0.000013468 -0.000002291 -0.000003132 0.000005072 -0.000005901 -0.000018304 0.000002729 0.000002960 -0.000006978 -0.000004730 -0.000007490 -0.000004023 -0.000014403 0.000004463 0.000002447 -0.000005029 -0.000001297 0.000007379 -0.000008898 -0.000003473 0.000001249 -0.000007399 -0.000004664 0.000001293 -0.000008329 -0.000000365 -0.000004694 0.000000169 -0.000001398 -0.000000281 -0.000002734 0.000009778 0.000005485 0.000009258 0.000007707 0.000008104 0.000004964 0.000007890 -0.000002461 208.1475999999999 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.1,10.1/rA:30SOOOO1O1CCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;s2s3s7;s2s4s8;s3;s4;s11;s12;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000290019 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H16O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1475999999999 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.1,10.1/rA:30SOOOO1O1CCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;s2s3s7;s2s4s8;s3;s4;s11;s12;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22092.inp" -scrdir="/scratch/" chk=000290019-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290019 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 32 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000259 0.000072 0.067267 0.025279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.254422e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.6533511726 180 412 180 60 60 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 30 30 30 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 0 208.1475999999999 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.1,10.1/rA:30SOOOO1O1CCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;s2s3s7;s2s4s8;s3;s4;s11;s12;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.195716 0.000000 3.404074 2.438786 0.000000 4.077385 2.360636 4.154266 0.000000 1.632435 4.007389 3.381937 4.579262 0.000000 1.633765 4.442938 4.881626 5.257047 2.845359 0.000000 1.953864 2.512097 2.401812 4.432322 2.954157 2.883153 0.000000 1.933088 2.480252 3.832005 2.370221 2.868113 2.912377 2.988660 0.000000 2.924562 1.478654 1.440879 3.697920 3.591448 4.189996 1.531249 3.161677 0.000000 2.800746 1.498789 2.965265 1.422972 3.327236 4.157183 3.095257 1.526090 2.505144 0.000000 4.811000 3.027580 1.484769 4.493621 4.706989 6.315836 3.758481 4.881994 2.452998 3.667372 0.000000 5.230830 2.975272 4.350135 1.488236 5.477082 6.569026 5.295718 3.742465 4.207349 2.442831 4.186726 0.000000 5.607357 4.405881 2.419997 5.550360 5.065806 7.148618 4.790627 5.882802 3.744746 4.733137 1.526103 5.114191 0.000000 6.470127 4.318872 5.874553 2.422504 6.758878 7.669502 6.682416 4.765015 5.654801 3.730741 5.643361 1.525513 6.510270 0.000000 2.432151 2.854299 3.367912 4.765097 3.779221 2.791295 1.099834 3.248294 2.195797 3.586219 4.593412 5.747734 5.753765 7.022423 0.000000 2.462938 3.459820 2.547334 5.385599 3.026740 3.235250 1.099971 3.902280 2.197851 3.998091 3.921227 6.148813 4.690603 7.591528 1.827439 0.000000 2.451193 3.459975 4.596759 2.682822 2.952992 3.240080 3.924270 1.100256 4.147281 2.203582 5.610763 4.029079 6.438750 4.854543 4.238010 4.720167 0.000000 2.469327 2.687982 4.468230 2.720732 3.760108 2.935370 3.213114 1.099319 3.485518 2.196634 5.486263 4.161369 6.645934 5.019433 3.092094 4.226508 1.831164 0.000000 3.878478 2.027721 2.114915 4.373088 4.650410 4.939188 2.166860 4.076543 1.111251 3.383735 2.643784 4.725190 4.037649 6.103895 2.451455 2.672144 5.118993 4.187585 0.000000 2.916779 2.123771 2.504092 2.116954 2.866370 4.473105 3.278828 2.193625 2.630944 1.113300 3.169161 2.654010 3.949692 4.047178 4.043820 3.943937 2.587611 3.117344 3.621271 0.000000 5.390594 3.370755 2.121873 5.138813 5.502740 6.766705 3.990058 5.519417 2.671886 4.354172 1.111111 4.825259 2.194319 6.219949 4.654516 4.105554 6.366484 5.957299 2.381003 4.065209 0.000000 5.008551 2.730199 2.127040 3.746190 4.983758 6.548346 4.181992 4.641136 2.743194 3.229192 1.107982 3.197899 2.193123 4.601156 4.932181 4.587098 5.312907 5.225249 2.990764 2.816495 1.797822 0.000000 5.251653 3.382926 4.120475 2.123779 5.159837 6.718127 5.422330 3.998311 4.341258 2.665857 3.882656 1.111408 4.512743 2.193390 6.057783 6.135993 4.152876 4.658918 4.981026 2.395188 4.702314 2.932474 0.000000 5.446656 2.657457 4.034966 2.118713 5.815715 6.794612 5.103410 4.145091 3.819444 2.727589 3.648707 1.106340 4.740918 2.191316 5.507338 5.936173 4.671641 4.445290 4.102349 2.995751 4.083557 2.621065 1.806684 0.000000 6.641691 5.106624 3.394230 6.101647 6.123989 8.197016 5.774011 6.752471 4.598426 5.480403 2.171910 5.415500 1.105123 6.684785 6.682841 5.718246 7.298492 7.484810 4.739089 4.737097 2.549613 2.536806 4.797878 4.954133 0.000000 5.374086 4.550951 2.664110 5.306884 4.578283 6.959371 4.951352 5.603249 4.045342 4.518011 2.175054 4.907074 1.103323 6.266490 5.986317 4.885562 5.986523 6.491726 4.591002 3.561536 3.109229 2.545572 4.129212 4.773907 1.793257 0.000000 5.750966 4.966095 2.675121 6.365170 5.159399 7.186364 4.810124 6.359761 4.009449 5.384316 2.176230 6.085453 1.103044 7.524508 5.777892 4.462233 6.948050 7.103786 4.228842 4.617725 2.535243 3.108161 5.519279 5.699111 1.792855 1.785882 0.000000 7.361796 5.034112 6.345901 3.396305 7.538540 8.642080 7.440524 5.751887 6.276733 4.585136 5.864837 2.170009 6.600747 1.105191 7.836431 8.292633 5.862372 6.053634 6.640619 4.747768 6.398368 4.769252 2.545114 2.542403 6.592816 6.390059 7.667844 0.000000 6.704340 4.422015 6.315201 2.669831 7.234679 7.750708 6.829216 4.912515 5.853418 4.032243 6.148575 2.172727 7.187446 1.103202 6.999297 7.815432 5.094117 4.921518 6.182954 4.599123 6.586117 5.133814 3.107376 2.531399 7.384867 7.054631 8.162105 1.791761 0.000000 6.551818 4.891571 6.374195 2.675571 6.727677 7.687270 7.072355 4.792952 6.207288 3.994263 6.293430 2.177244 7.045207 1.103272 7.439572 7.971068 4.629604 5.115299 6.796153 4.239947 6.987367 5.302234 2.537219 3.107329 7.286539 6.644169 8.043691 1.792725 1.789425 0.000000 C8H16O5S 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 0 208.1475999999999 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.1,10.1/rA:30SOOOO1O1CCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;s2s3s7;s2s4s8;s3;s4;s11;s12;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6421113 0.4510221 0.3114232 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= 35852 LenC2= 6681 LenP2D= 21494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.17D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1086.92611064421 -1087.05475164100 -0.128640996787 -1087.09550165945 -0.040750018448 -1086.28378238339 0.811719276062 -1087.46782269622 -1.184040312834 -1087.42886817192 0.038954524296 -1087.48339423618 -0.054526064254 -1087.52211884634 -0.038724610158 -1087.52221794089 -0.000099094558 -1087.52229957893 -0.000081638034 -1087.52230363523 -0.000004056302 -1087.52234322438 -0.000039589152 -1087.52234241313 0.000000811253 -1087.52234362353 -0.000001210396 -1087.52234365528 -0.000000031751 -1087.52234382397 -0.000000168690 -1087.52234384053 -0.000000016559 -1087.52234384095 -0.000000000423 -1087.52234384099 -0.000000000044 -1087.52234384102 -0.000000000027 -1087.52234384 20 1.083333665610e+03 -4.840707634022e+03 1.529198273399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663843. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.74D-15 1.08D-09 XBig12= 1.95D+02 5.18D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.74D-15 1.08D-09 XBig12= 1.41D+02 3.46D+00. 90 vectors produced by pass 2 Test12= 7.74D-15 1.08D-09 XBig12= 5.37D-01 9.87D-02. 90 vectors produced by pass 3 Test12= 7.74D-15 1.08D-09 XBig12= 5.03D-04 2.66D-03. 54 vectors produced by pass 4 Test12= 7.74D-15 1.08D-09 XBig12= 5.63D-08 2.82D-05. 6 vectors produced by pass 5 Test12= 7.74D-15 1.08D-09 XBig12= 1.74D-12 1.11D-07. 1 vectors produced by pass 6 Test12= 7.74D-15 1.08D-09 XBig12= 2.55D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.432 -2.710 132.123 -3.942 -0.676 109.930 249.105 -17.297 226.537 -9.754 15.668 235.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1524.700S 2018-04-12T20:38:29.000+02:00 -88.28664 -18.79512 -18.79416 -18.79344 -18.75677 -18.75642 -10.03452 -10.02697 -9.96536 -9.96193 -9.95899 -9.95482 -9.90128 -9.89986 -7.87912 -5.89891 -5.89722 -5.89607 -1.00371 -0.97157 -0.96063 -0.92441 -0.86942 -0.74735 -0.74475 -0.70194 -0.68939 -0.61811 -0.61229 -0.57500 -0.56465 -0.53801 -0.49343 -0.48780 -0.46767 -0.46010 -0.44468 -0.43573 -0.42988 -0.42150 -0.40611 -0.40336 -0.38485 -0.37545 -0.36445 -0.35492 -0.35237 -0.34985 -0.33708 -0.32950 -0.32670 -0.29760 -0.28714 -0.25959 -0.24976 -0.24275 -0.23769 -0.23306 -0.22833 -0.22772 -0.07948 -0.03185 -0.02313 0.00698 0.03973 0.04720 0.05557 0.06277 0.07849 0.08627 0.08958 0.09883 0.10526 0.11297 0.12214 0.13197 0.13542 0.13887 0.14896 0.15323 0.15501 0.16753 0.17028 0.17496 0.17530 0.17893 0.18388 0.19461 0.19501 0.21463 0.24182 0.25068 0.25951 0.26880 0.27469 0.27631 0.28120 0.28255 0.29088 0.30330 0.31215 0.32238 0.32737 0.34732 0.36178 0.36977 0.37428 0.39531 0.41810 0.42158 0.43703 0.45500 0.48771 0.50685 0.51913 0.56293 0.59226 0.64046 0.65401 0.70515 0.72244 0.73896 0.74772 0.76737 0.77087 0.79619 0.80503 0.83546 0.84814 0.85542 0.87323 0.88472 0.90197 0.91423 0.92341 0.93010 0.95724 0.99526 1.00625 1.01921 1.02373 1.04716 1.05841 1.06777 1.07357 1.07454 1.08946 1.11256 1.12379 1.15807 1.17764 1.20895 1.23704 1.24443 1.26609 1.29159 1.33370 1.39482 1.48381 1.66655 1.73601 1.80787 5.09233 5.11675 5.13161 7.34417 22.39099 22.45703 22.51165 22.51823 22.56654 22.59407 22.61400 22.62398 41.41830 41.43752 41.49586 41.52722 41.54572 191.57495 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 S O O O O O C C C C C C C C H H H H H H H H H H H H H H H H 0.950006 -0.248774 -0.254039 -0.250927 -0.546276 -0.557943 -0.601588 -0.626983 0.026875 0.065772 -0.214821 -0.218057 -0.672552 -0.679265 0.276247 0.298348 0.306484 0.292612 0.226990 0.245261 0.199534 0.215100 0.193537 0.222429 0.207363 0.236271 0.233384 0.208852 0.235476 0.230683 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O O O C C C C C C C C 0.950006 -0.248774 -0.254039 -0.250927 -0.546276 -0.557943 -0.026993 -0.027887 0.253866 0.311033 0.199812 0.197910 0.004467 -0.004254 0.00000 -2.42139611e+00 1.13222704e+00 -1.04062600e+00 1.49431814e+02 -2.71048324e+00 1.32122814e+02 -3.94212193e+00 -6.76208614e-01 1.09929892e+02 -14.4262 -4.2515 0.0013 0.0016 0.0019 5.7316 34.8697 46.9924 49.4565 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7294 46.6814 49.4455 60.4819 75.4217 97.7499 130.0962 161.2554 186.5443 199.6395 212.2804 232.5137 241.5098 248.1926 260.2409 297.6557 328.4261 345.1436 372.1416 396.0573 467.0652 493.6354 529.0998 553.6438 633.3619 706.2275 743.3382 786.1033 801.9471 810.4585 814.0328 849.8140 875.9900 893.8887 909.0532 931.8192 999.5310 1022.3878 1032.9805 1048.5978 1068.7633 1096.9883 1111.9695 1116.3392 1135.2322 1136.0479 1149.1621 1165.2325 1212.5911 1242.5015 1247.4350 1251.1338 1297.7573 1308.1230 1317.4171 1340.9014 1371.9821 1382.8884 1393.2144 1396.9811 1401.7774 1406.7804 1459.6987 1460.0538 1477.4069 1479.6467 1488.5367 1493.4190 2952.9708 2953.3180 2957.8170 2966.2148 2997.4319 2998.4811 3018.0753 3034.0010 3066.7259 3067.7864 3095.0920 3095.9696 3106.8064 3107.1497 3163.7734 3168.3820 2.6127 3.2009 3.6235 2.8023 2.3121 2.9463 3.9972 5.8003 3.9592 3.6083 3.8497 1.3040 1.6758 3.3036 2.8279 4.8716 4.5896 4.8192 4.0958 3.9060 3.5132 5.0463 4.1117 5.2530 5.0025 4.5258 3.4705 3.9109 5.2256 1.1621 1.1033 2.9829 3.7681 2.6930 2.7707 3.1984 3.0020 2.8074 2.4217 2.4032 3.1562 4.2796 1.8452 2.0865 1.4366 1.4321 1.7394 1.3480 1.2777 1.3459 1.1549 1.1588 1.2493 1.1609 1.1559 1.2338 1.3258 1.2636 1.1140 1.2184 1.2721 1.2377 1.0403 1.0397 1.0553 1.0492 1.0763 1.0811 1.0595 1.0622 1.0834 1.0844 1.0361 1.0365 1.1030 1.1010 1.0556 1.0562 1.0988 1.0990 1.1015 1.1012 1.1108 1.1112 0.0019 0.0041 0.0052 0.0060 0.0077 0.0166 0.0399 0.0889 0.0812 0.0847 0.1022 0.0415 0.0576 0.1199 0.1128 0.2543 0.2917 0.3382 0.3342 0.3610 0.4516 0.7245 0.6782 0.9487 1.1823 1.3300 1.1298 1.4239 1.9801 0.4497 0.4307 1.2692 1.7036 1.2678 1.3490 1.6362 1.7671 1.7289 1.5225 1.5569 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