Gaussian 09 GINC-KIMIK2025 CBGUSER 000239569 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:12,10,8,11,6,9,4,5,7,3,1,2/E:(7,8)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s7;s6;s9;s11;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16515.inp" -scrdir="/scratch/" chk=000239569.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 000239569 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 5 7 4 5 6 8 13 14 15 16 10 17 18 9 19 20 21 22 11 23 24 25 26 27 12 28 29 30 31 32 1.4422 1.4368 1.4408 1.4384 1.5482 1.5525 1.5462 1.5315 1.1022 1.1043 1.1041 1.1025 1.5258 1.1089 1.108 1.5249 1.1054 1.1022 1.0941 1.0935 1.5312 1.1121 1.1121 1.0971 1.0954 1.0966 1.5267 1.1085 1.1084 1.0964 1.0964 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 4 5 5 6 1 1 1 3 3 13 2 2 2 3 3 15 3 3 3 10 10 17 1 1 1 2 2 9 3 3 3 20 20 21 7 7 7 11 11 23 6 6 6 25 25 26 9 9 9 12 12 28 11 11 11 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 7 5 6 8 6 8 8 3 13 14 13 14 14 3 15 16 15 16 16 10 17 18 17 18 18 2 9 19 9 19 19 20 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 114.3468 114.1151 107.3302 110.3814 109.7955 108.4103 109.1532 111.6539 110.8741 108.9176 101.9665 112.2793 112.4456 109.8434 110.7648 102.1573 108.8057 112.4536 112.4062 109.7349 113.9537 108.7587 109.7986 109.1444 109.1844 105.6688 108.9042 105.5776 109.7332 105.4992 109.6627 117.1296 109.5576 112.011 112.1053 107.4499 107.6747 107.8402 112.2319 108.8464 108.8368 110.745 110.7499 105.1628 111.6305 112.0982 110.9138 107.4522 107.2454 107.2504 111.3937 109.8989 109.8998 109.6389 109.6384 106.2379 111.6191 111.6188 111.1754 107.332 107.4322 107.434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 7 7 7 5 5 5 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 3 3 3 17 17 17 18 18 18 1 1 1 2 2 2 19 19 19 7 7 7 23 23 23 24 24 24 9 9 9 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 4 4 7 7 7 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 13 14 2 9 19 3 15 16 1 9 19 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 16 10 17 18 10 17 18 10 17 18 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 11 23 24 11 23 24 11 23 24 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 57.3135 -66.7157 177.2161 -58.1267 -171.0005 61.9195 -57.7665 -177.7348 66.2725 58.379 171.3044 -61.7107 -51.8049 70.2827 -165.2348 -169.7656 -47.6781 76.8045 66.7239 -171.1886 -46.706 52.1077 165.7106 -69.846 171.3416 -75.0555 49.3879 -66.8352 46.7677 171.2111 -58.4596 179.5437 64.3671 -175.755 62.2483 -52.9283 63.9669 -58.0298 -173.2064 -59.7642 59.3703 -179.2398 57.6327 176.7671 -61.8429 177.4743 -63.3913 57.9986 -55.4905 65.121 -175.0252 66.2934 -173.0952 -53.2414 -178.652 -58.0406 61.8132 -122.5499 114.504 0.3956 122.2144 -0.7317 -114.8401 -0.0912 -123.0374 122.8543 -179.9838 58.3013 -58.269 -58.1143 -179.8291 63.6006 58.1555 -63.5593 179.8703 -60.0002 60.1163 -179.9409 61.8654 -178.0181 -58.0754 178.1334 -61.7502 58.1926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 5919 LenP2D= 19917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.50D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00320 0.00354 0.00378 0.00412 0.00469 0.00563 0.01124 0.01788 0.03301 0.03532 0.03581 0.03718 0.04295 0.04346 0.04771 0.04844 0.04860 0.05043 0.05408 0.05433 0.05466 0.05497 0.05500 0.05573 0.05607 0.05612 0.05830 0.06552 0.07751 0.08295 0.08490 0.08854 0.09217 0.10541 0.11622 0.11796 0.12164 0.12227 0.12267 0.12546 0.12906 0.15115 0.15729 0.15845 0.15947 0.16000 0.16000 0.16000 0.16001 0.16008 0.16041 0.16170 0.19991 0.21207 0.21997 0.22322 0.23073 0.26708 0.27210 0.28308 0.29329 0.29579 0.29791 0.30389 0.32124 0.32376 0.32496 0.32721 0.32759 0.32765 0.32851 0.32965 0.33208 0.33238 0.33351 0.33432 0.33537 0.34063 0.34074 0.34087 0.34148 0.34186 0.34318 0.34417 0.34634 0.37101 0.37803 0.38900 0.42245 RFO step: Lambda=-4.88579169D-07. 1 2 3 0.00268117 0.00000364 0.00000000 0.00000221 0.00000083 0.00000083 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 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 2.79234 2.77009 2.79088 2.77241 2.93854 2.94160 2.94271 2.92273 2.10750 2.08156 2.08460 2.10689 2.92099 2.09721 2.09882 2.88996 2.11624 2.08385 2.08790 2.09135 2.92249 2.08903 2.08905 2.08663 2.08864 2.08869 2.91628 2.09498 2.09488 2.09054 2.09048 2.08860 1.92850 1.92377 1.85880 1.92135 1.92850 1.87994 1.91382 1.95812 1.95073 1.90679 1.83075 1.91622 1.95227 1.90483 1.95644 1.83736 1.90553 1.94250 1.91619 1.90373 2.02002 1.88646 1.89781 1.89980 1.89920 1.85353 1.93498 1.89867 1.87892 1.89901 1.87761 1.97503 1.92163 1.94637 1.93271 1.88398 1.89170 1.88577 1.97793 1.88382 1.88356 1.92065 1.91965 1.87490 1.94865 1.95329 1.92528 1.88334 1.87632 1.87356 1.95966 1.90862 1.90893 1.91114 1.91148 1.86141 1.93638 1.93690 1.94499 1.87833 1.88224 1.88235 1.02568 -1.09859 -3.13866 -1.06221 3.13343 0.98716 -1.02213 -3.13650 1.10501 1.05766 -3.13818 -0.99250 -0.94277 1.17606 -2.98975 -2.97607 -0.85724 1.26014 1.13464 -3.02971 -0.91234 0.94459 2.99720 -1.17644 3.00537 -1.22520 0.88434 -1.14238 0.91023 3.01977 -1.11593 3.03222 1.02723 -3.13595 1.01220 -0.99279 1.03937 -1.09566 -3.10065 -1.09516 0.99572 3.09628 0.94855 3.03943 -1.14319 3.03673 -1.15557 0.94499 -1.05271 1.06059 -3.13788 1.07524 -3.09466 -1.00994 3.08805 -1.08184 1.00288 -2.07636 2.07516 0.05384 2.09703 -0.03464 -2.05596 0.01104 -2.12062 2.14124 3.13976 1.01473 -1.01775 -1.03242 3.12574 1.09326 1.02981 -1.09522 -3.12770 -1.03984 1.04752 -3.13750 1.08375 -3.11208 -1.01392 3.11913 -1.07670 1.02146 -0.00012 -0.00008 -0.00017 -0.00008 -0.00001 0.00003 -0.00005 0.00002 0.00004 0.00001 0.00003 0.00002 -0.00002 0.00001 0.00003 0.00014 0.00005 0.00006 0.00008 0.00005 -0.00011 0.00001 0.00002 0.00009 0.00005 0.00004 -0.00004 0.00001 0.00002 0.00005 0.00006 0.00006 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00004 0.00000 -0.00005 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00010 0.00001 0.00004 0.00002 0.00005 -0.00001 0.00005 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00012 -0.00005 -0.00006 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00004 0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00004 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00004 0.00001 0.00005 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00003 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 -0.00014 0.00001 -0.00017 -0.00002 0.00009 0.00022 -0.00008 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00013 -0.00002 0.00004 0.00006 0.00000 0.00005 -0.00001 -0.00001 0.00007 0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 0.00004 0.00003 0.00045 0.00032 0.00020 -0.00004 -0.00009 0.00018 0.00008 -0.00029 0.00012 0.00029 -0.00012 -0.00002 -0.00015 -0.00011 0.00011 -0.00018 0.00020 -0.00007 0.00002 -0.00009 -0.00015 -0.00012 0.00010 -0.00002 0.00021 -0.00003 0.00033 -0.00012 0.00021 -0.00016 0.00021 -0.00046 -0.00003 0.00008 0.00009 -0.00006 -0.00007 -0.00001 0.00021 -0.00025 -0.00023 0.00016 0.00017 -0.00008 0.00004 -0.00001 0.00013 -0.00008 -0.00005 -0.00003 0.00007 0.00003 0.00003 -0.00001 -0.00002 -0.00010 0.00006 0.00004 0.00004 -0.00002 -0.00007 -0.00007 -0.00079 -0.00104 -0.00099 0.00095 0.00102 0.00152 0.00055 0.00069 0.00079 -0.00085 -0.00090 -0.00142 0.00050 0.00093 0.00067 0.00019 0.00062 0.00037 0.00066 0.00109 0.00083 -0.00033 -0.00053 -0.00068 -0.00018 -0.00038 -0.00053 -0.00038 -0.00058 -0.00073 -0.00044 -0.00022 -0.00018 -0.00076 -0.00054 -0.00050 -0.00080 -0.00058 -0.00054 0.00084 0.00080 0.00089 0.00108 0.00104 0.00113 0.00117 0.00113 0.00122 0.00144 0.00135 0.00139 0.00116 0.00108 0.00112 0.00123 0.00115 0.00119 -0.00011 -0.00026 0.00008 -0.00034 -0.00050 -0.00016 -0.00021 -0.00036 -0.00002 0.00004 -0.00001 0.00008 -0.00002 -0.00007 0.00001 0.00007 0.00002 0.00011 -0.00006 -0.00002 -0.00004 0.00002 0.00006 0.00003 -0.00013 -0.00009 -0.00011 -0.00015 -0.00022 -0.00023 -0.00017 -0.00017 -0.00020 -0.00002 0.00006 0.00005 0.00002 0.00007 0.00000 -0.00012 0.00005 0.00003 0.00060 0.00008 0.00014 0.00010 0.00009 -0.00038 0.00005 0.00006 0.00014 0.00011 0.00006 -0.00017 0.00002 0.00005 0.00009 0.00009 0.00011 0.00005 0.00023 -0.00008 0.00004 0.00011 0.00013 -0.00013 -0.00008 0.00000 -0.00009 0.00017 -0.00006 -0.00007 0.00006 0.00013 0.00020 -0.00008 -0.00023 -0.00014 0.00013 -0.00030 -0.00015 0.00029 -0.00019 0.00031 0.00006 0.00019 -0.00009 -0.00016 -0.00010 -0.00009 0.00025 0.00011 0.00003 -0.00009 -0.00013 0.00006 0.00001 0.00039 0.00003 -0.00008 -0.00007 -0.00020 -0.00009 -0.00016 0.00014 0.00005 -0.00006 0.00010 -0.00007 -0.00012 -0.00005 -0.00002 0.00007 0.00009 0.00004 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-0.00018 -0.00011 -0.00084 -0.00101 -0.00093 -0.00063 -0.00080 -0.00073 0.00410 0.00376 0.00423 0.00374 0.00340 0.00387 0.00390 0.00356 0.00403 -0.00015 -0.00018 -0.00010 0.00003 0.00001 0.00009 -0.00014 -0.00017 -0.00009 -0.00024 -0.00018 -0.00021 -0.00025 -0.00019 -0.00023 -0.00026 -0.00020 -0.00024 2.79205 2.76988 2.79048 2.77222 2.93846 2.94162 2.94261 2.92279 2.10755 2.08159 2.08468 2.10690 2.92089 2.09727 2.09888 2.89043 2.11630 2.08402 2.08805 2.09144 2.92216 2.08907 2.08911 2.08684 2.08876 2.08878 2.91612 2.09500 2.09495 2.09067 2.09061 2.08874 1.92900 1.92431 1.85892 1.92136 1.92851 1.88025 1.91378 1.95775 1.95085 1.90698 1.83081 1.91613 1.95205 1.90477 1.95668 1.83738 1.90565 1.94219 1.91608 1.90378 2.01957 1.88620 1.89821 1.89959 1.89972 1.85356 1.93551 1.89846 1.87897 1.89875 1.87773 1.97483 1.92171 1.94648 1.93271 1.88379 1.89169 1.88576 1.97854 1.88360 1.88325 1.92074 1.91962 1.87473 1.94854 1.95342 1.92546 1.88321 1.87637 1.87346 1.95962 1.90860 1.90894 1.91120 1.91154 1.86134 1.93646 1.93698 1.94495 1.87830 1.88219 1.88231 1.02497 -1.09941 -3.13953 -1.06084 3.13493 0.98900 -1.02112 -3.13527 1.10612 1.05615 -3.13980 -0.99445 -0.94250 1.17660 -2.98949 -2.97623 -0.85713 1.25996 1.13494 -3.02915 -0.91205 0.94421 2.99681 -1.17706 3.00522 -1.22537 0.88395 -1.14282 0.90977 3.01910 -1.11844 3.03049 1.02540 -3.13879 1.01015 -0.99494 1.03662 -1.09763 -3.10272 -1.09528 0.99549 3.09612 0.94856 3.03933 -1.14322 3.03686 -1.15556 0.94508 -1.05272 1.06041 -3.13799 1.07440 -3.09566 -1.01087 3.08742 -1.08264 1.00215 -2.07226 2.07892 0.05807 2.10076 -0.03124 -2.05209 0.01493 -2.11707 2.14526 3.13961 1.01455 -1.01785 -1.03238 3.12575 1.09335 1.02967 -1.09538 -3.12778 -1.04008 1.04734 -3.13772 1.08349 -3.11227 -1.01414 3.11886 -1.07690 1.02123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000035 0.008578 0.002682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.311640e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 5 7 4 5 6 8 13 14 15 16 10 17 18 9 19 20 21 22 11 23 24 25 26 27 12 28 29 30 31 32 1.4776 1.4659 1.4769 1.4671 1.555 1.5566 1.5572 1.5466 1.1152 1.1015 1.1031 1.1149 1.5457 1.1098 1.1106 1.5293 1.1199 1.1027 1.1049 1.1067 1.5465 1.1055 1.1055 1.1042 1.1053 1.1053 1.5432 1.1086 1.1086 1.1063 1.1062 1.1052 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 4 5 4 4 4 5 5 6 1 1 1 3 3 13 2 2 2 3 3 15 3 3 3 10 10 17 1 1 1 2 2 9 3 3 3 20 20 21 7 7 7 11 11 23 6 6 6 25 25 26 9 9 9 12 12 28 11 11 11 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 7 5 6 8 6 8 8 3 13 14 13 14 14 3 15 16 15 16 16 10 17 18 17 18 18 2 9 19 9 19 19 20 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 110.4947 110.2236 106.5013 110.0855 110.4948 107.7129 109.654 112.1923 111.7684 109.251 104.8943 109.7913 111.8568 109.1386 112.0956 105.2727 109.179 111.2971 109.7897 109.0759 115.7387 108.0862 108.7367 108.8503 108.8162 106.1992 110.8662 108.7861 107.6539 108.8054 107.5793 113.1608 110.1011 111.5186 110.7361 107.9441 108.3864 108.0464 113.3273 107.9352 107.9198 110.0453 109.988 107.4236 111.6496 111.9151 110.3106 107.9077 107.5055 107.3473 112.2805 109.3556 109.3734 109.5003 109.5199 106.6509 110.9462 110.9763 111.4398 107.6205 107.8445 107.8508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 7 7 7 4 4 4 7 7 7 5 5 5 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 3 3 3 17 17 17 18 18 18 1 1 1 2 2 2 19 19 19 7 7 7 23 23 23 24 24 24 9 9 9 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 4 4 7 7 7 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 13 14 2 9 19 3 15 16 1 9 19 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 16 10 17 18 10 17 18 10 17 18 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 11 23 24 11 23 24 11 23 24 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 58.7672 -62.9448 -179.8319 -60.86 179.5324 56.5602 -58.5636 -179.708 63.3125 60.5996 -179.8045 -56.8663 -54.0167 67.3834 -171.3 -170.5161 -49.116 72.2006 65.0101 -173.5898 -52.2732 54.1209 171.7268 -67.4053 172.1951 -70.199 50.6689 -65.4534 52.1525 173.0203 -63.9379 173.7335 58.8561 -179.6768 57.9946 -56.8827 59.5518 -62.7768 -177.6541 -62.748 57.0505 177.4041 54.3481 174.1465 -65.4999 173.992 -66.2095 54.1441 -60.3156 60.7672 -179.7874 61.6065 -177.3107 -57.8652 176.9323 -61.9849 57.4606 -118.9667 118.8981 3.0848 120.1507 -1.9845 -117.7978 0.6324 -121.5028 122.6839 179.8948 58.1398 -58.3128 -59.1531 179.0919 62.6393 59.0038 -62.7512 -179.2038 -59.5783 60.0184 -179.7657 62.0942 -178.3091 -58.0933 178.7129 -61.6904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,10,8,11,6,9,4,5,7,3,1,2/E:(7,8)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s7;s6;s9;s11;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339364 0.000000 2.463322 2.464248 0.000000 1.442173 2.815456 1.548207 0.000000 2.813507 1.440839 1.552532 2.497857 0.000000 3.811007 3.792964 1.546233 2.540711 2.513461 0.000000 1.436782 1.438439 2.906724 2.419231 2.416339 4.260370 0.000000 3.002997 2.993036 1.531537 2.519641 2.513211 2.546390 3.596167 0.000000 2.359316 2.359388 4.205607 3.695145 3.692769 5.665353 1.524895 4.495167 0.000000 4.429453 5.023544 2.575730 3.041331 3.907066 1.525751 5.251746 3.112167 6.586419 0.000000 3.497942 3.495435 5.439032 4.773865 4.767678 6.784144 2.537054 5.940964 1.531177 7.740652 0.000000 4.698236 4.695726 6.716718 6.076074 6.070806 8.140304 3.889572 6.985561 2.526044 9.054572 1.526739 0.000000 2.079761 3.287171 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85935 0.94404 0.89614 1.00390 1.20654 1.22865 0.21338 0.36184 0.39597 1.13234 0.85935 0.94428 0.89459 1.02726 1.10535 1.30654 0.23896 0.28595 0.44282 1.17433 0.81404 0.72901 0.45377 0.86346 0.85699 0.86903 -0.00706 -0.03830 -0.07489 1.17438 0.81405 0.74366 0.63117 0.73047 0.92303 0.94741 0.06885 0.14380 0.24035 1.17440 0.81402 0.74416 0.62628 0.73211 0.94474 0.92019 0.06690 0.21232 0.17475 1.17428 0.81421 0.72197 0.63857 0.86708 0.89713 0.89899 0.09424 0.14843 0.17069 1.17456 0.81398 0.76997 0.50125 0.86392 0.70510 0.92380 0.01374 0.03058 0.16741 1.17420 0.81426 0.72378 0.70610 0.94031 0.91887 0.86918 0.24781 0.21809 0.13823 1.17426 0.81415 0.72765 0.63720 0.85388 0.94300 0.88284 0.03698 0.20681 0.13947 1.17420 0.81434 0.72391 0.68785 0.90638 0.89870 0.92053 0.19939 0.18234 0.22427 1.17428 0.81430 0.72568 0.59861 0.86188 0.91667 0.88531 0.05774 0.20087 0.14956 1.17422 0.81434 0.72680 0.67354 0.88793 0.92283 0.90908 0.15899 0.22873 0.20280 0.51908 0.28516 0.51680 0.24849 0.51634 0.25492 0.51875 0.28781 0.51387 0.28239 0.51497 0.28347 0.52200 0.27318 0.50735 0.23320 0.51638 0.27358 0.51584 0.27414 0.50679 0.26780 0.50683 0.26801 0.51488 0.25870 0.51698 0.25467 0.51430 0.26358 0.51452 0.28340 0.51451 0.28326 0.51452 0.27134 0.51452 0.27127 0.51546 0.26689 1.5367 0.2502 1.3505 2.0610 -71.4007 -78.0744 -74.9218 -0.5642 -0.0674 0.8756 3.3983 -3.2754 -0.1229 -0.5642 -0.0674 0.8756 -1.1866 -22.2653 2.9145 6.6420 -7.4490 0.3185 -1.0333 -5.5744 -0.1478 -1.8309 -3496.0612 -408.4018 -329.6226 -34.4787 11.1487 -31.0279 4.8202 16.3051 -0.4160 -645.4724 -632.7816 -122.9244 1.5822 5.8148 -7.4299 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 0 152.1058 AuxInfo=1/0/N:12,10,8,11,6,9,4,5,7,3,1,2/E:(7,8)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s7;s6;s9;s11;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415191 0.000000 2.511128 2.516692 0.000000 1.477645 2.868121 1.555010 0.000000 2.860372 1.476871 1.556626 2.493232 0.000000 3.865104 3.844763 1.557214 2.550717 2.514556 0.000000 1.465867 1.467096 2.916657 2.418459 2.414854 4.267029 0.000000 3.048889 3.044222 1.546643 2.548388 2.536669 2.576129 3.628178 0.000000 2.435441 2.436724 4.320571 3.761507 3.759325 5.751788 1.529301 4.707801 0.000000 4.562121 5.129315 2.627690 3.148993 3.945612 1.545722 5.339519 3.143191 6.768708 0.000000 3.561353 3.572510 5.481551 4.768889 4.775621 6.762876 2.569736 6.110412 1.546516 7.821449 0.000000 4.796495 4.806230 6.838893 6.133703 6.139957 8.199341 3.938804 7.266672 2.565738 9.223790 1.543231 0.000000 2.124585 3.293374 2.199138 1.115240 2.786338 2.705397 2.691034 3.513250 4.085006 3.361461 4.770653 6.233291 0.000000 2.057545 3.845361 2.215117 1.101513 3.476219 2.918793 3.333605 2.759445 4.492367 2.947348 5.527392 6.795093 1.806266 0.000000 3.839825 2.063085 2.210728 3.473797 1.103123 2.852005 3.336368 2.734729 4.498927 4.297693 5.547964 6.816293 3.827117 4.356044 0.000000 3.287584 2.122750 2.200298 2.786750 1.114919 2.669508 2.688084 3.504143 4.083288 4.150529 4.778217 6.240192 2.615651 3.829790 1.806608 0.000000 4.661841 4.118660 2.174763 3.498830 2.701078 1.109798 4.860893 2.821600 6.298882 2.174722 7.349100 8.755884 3.708841 3.925155 2.585876 2.926660 0.000000 4.081156 4.042411 2.183932 2.764591 2.702100 1.110648 4.306511 3.522480 5.835412 2.174906 6.622749 8.127196 2.453044 3.280845 3.178990 2.378908 1.775647 0.000000 2.097268 2.097354 3.224351 2.611945 2.608844 4.276974 1.119865 4.298248 2.222620 5.401772 2.611546 4.141031 2.392802 3.598848 3.601404 2.389910 4.922570 4.025302 0.000000 2.734906 2.657342 2.186414 2.813160 2.729504 3.527097 3.205390 1.102725 3.991055 4.179706 5.485169 6.494060 3.850924 3.100905 2.966577 3.787114 3.788736 4.347986 4.096693 0.000000 3.412164 4.010144 2.206002 2.789499 3.511585 2.896870 4.329956 1.104867 5.361836 2.883875 6.763098 7.885677 3.786751 2.544353 3.791919 4.371588 3.287710 3.898387 4.981857 1.785347 0.000000 4.061269 3.509174 2.197489 3.517081 2.832569 2.790338 4.408810 1.106696 5.465546 3.413644 6.863833 8.000134 4.364982 3.783497 2.583214 3.806723 2.584773 3.799226 5.039609 1.791830 1.789718 0.000000 3.150672 2.367135 4.597768 4.383544 3.837567 6.064298 2.145232 4.765149 1.105466 7.173766 2.187637 2.810635 4.823927 5.149104 4.331589 4.308618 6.438930 6.247122 2.938517 3.931520 5.533039 5.350374 0.000000 2.366370 3.143925 4.589857 3.838059 4.373580 6.069940 2.145040 4.756439 1.105479 6.880150 2.186912 2.808574 4.313676 4.322198 5.143516 4.819133 6.701967 6.264934 2.944784 3.957217 5.217022 5.620279 1.782132 0.000000 4.832396 5.390101 2.916930 3.578436 4.320094 2.206324 5.703609 2.846169 7.031561 1.104195 8.231408 9.549896 4.071642 3.225821 4.532480 4.766679 2.544609 3.107326 5.964040 3.894602 2.330233 2.989291 7.339824 7.039723 0.000000 4.269730 5.333144 2.924844 2.858657 4.323445 2.210460 5.236583 3.544898 6.616681 1.105260 7.586142 8.973127 2.965860 2.390446 4.900517 4.453308 3.110249 2.551464 5.244682 4.442126 3.134291 4.091073 7.171135 6.620802 1.786440 0.000000 5.580487 6.005660 3.569223 4.131612 4.704751 2.190199 6.268615 4.140302 7.739741 1.105288 8.718418 10.161631 4.151058 3.966503 4.946197 4.747877 2.500821 2.498100 6.212342 5.207894 3.911168 4.232033 8.142439 7.911966 1.781888 1.780942 0.000000 3.491699 4.073101 5.566072 4.595407 5.063867 6.736922 2.804177 6.340782 2.181101 7.670558 1.108614 2.180089 4.428291 5.258539 5.972368 4.935794 7.452805 6.498241 2.576218 5.832264 6.875526 7.193214 3.098688 2.535887 8.162964 7.296235 8.536999 0.000000 4.064554 3.511344 5.574519 5.060717 4.611845 6.733985 2.805780 6.348962 2.181293 7.936500 1.108562 2.180303 4.927582 5.957081 5.292693 4.441993 7.219849 6.483331 2.570895 5.816267 7.119392 6.986520 2.536234 3.098313 8.424567 7.799998 8.752742 1.778266 0.000000 4.803941 5.239587 7.056927 6.224022 6.575175 8.470218 4.254491 7.344876 2.827356 9.351884 2.196822 1.106268 6.425105 6.727456 7.298673 6.782506 9.095015 8.482863 4.602618 6.518902 7.835234 8.153041 3.169397 2.618373 9.603378 9.020940 10.339089 2.545455 3.106383 0.000000 5.240077 4.817610 7.066989 6.579302 6.235275 8.470699 4.258412 7.356478 2.831273 9.575116 2.197178 1.106234 6.782096 7.291773 6.754805 6.432501 8.907370 8.473414 4.600919 6.509578 8.055516 7.975159 2.624974 3.172649 9.831251 9.437424 10.521370 3.106418 2.543519 1.785634 0.000000 5.652214 5.666912 7.679589 6.916297 6.927535 8.960825 4.763789 8.231135 3.531235 10.002682 2.202276 1.105240 6.873128 7.592596 7.621904 6.885480 9.535992 8.778723 4.753669 7.511934 8.855386 8.968034 3.827340 3.823578 10.406916 9.713464 10.896537 2.526621 2.529627 1.787382 1.787427 0.000000 2.4780033 0.3875826 0.3757106 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= 157 157 158 158 158 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 5905 LenP2D= 19800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.53D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.455918750693 -542.548730849907 -0.092812099214 -542.760369315168 -0.211638465261 -542.761741985618 -0.001372670450 -542.765401706744 -0.003659721126 -542.765472468445 -0.000070761701 -542.765477744841 -0.000005276396 -542.765500807677 -0.000023062836 -542.765501035534 -0.000000227857 -542.765501052493 -0.000000016959 -542.765501097387 -0.000000044894 -542.765501101050 -0.000000003663 -542.765501101098 -0.000000000048 -542.765501101089 0.000000000009 -542.765501101 14 5.405099892323e+02 -2.831743339105e+03 9.651206516926e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.04573779e-01 9.84176960e-02 5.31338916e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011397537 0.017031339 -0.011206366 -0.014694969 -0.019100340 -0.002313546 0.006857700 -0.002675869 0.008324604 0.005054603 0.003104410 -0.004981023 0.004575459 -0.003682673 -0.003446298 -0.000663770 -0.004702076 0.003036212 -0.001216915 -0.005574231 -0.020445790 -0.008514364 0.000433146 -0.005339608 -0.006600906 0.000440207 0.000161634 0.005517550 0.002510991 -0.001627209 -0.001771515 0.000680461 0.002090770 -0.005378230 0.000711392 0.002027242 0.004818082 0.001048788 0.007977486 0.006121004 -0.001100936 0.004226241 0.007395930 0.001660317 0.002824779 0.005031660 0.002683649 0.007355148 -0.000538279 -0.000874796 -0.000598055 -0.001149218 0.000710991 0.001421994 -0.002770012 0.001905991 0.007401837 -0.000686150 -0.000080013 -0.000857841 0.003410891 0.005035210 -0.003321016 0.004325308 -0.007178034 0.000754790 0.001293388 0.002399338 0.005271919 0.001123364 0.000194639 0.005726627 0.001308924 -0.000602787 -0.004563641 -0.002365223 0.005788285 0.001455613 0.005166030 -0.000055336 0.002544265 0.000355340 0.000418970 -0.000331851 0.000303227 -0.000541410 -0.000017999 0.000654121 0.004479626 -0.004816626 0.000177259 -0.006189870 -0.002201480 -0.005742751 0.001120619 0.003467188 0.020445790 0.005456506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -542.774685093358 -542.774796459162 -0.000111365804 -542.774795864759 0.000000594403 -542.774901620169 -0.000105755410 -542.774901847075 -0.000000226906 -542.774901848599 -0.000000001523 -542.774901932970 -0.000000084372 -542.774901934860 -0.000000001890 -542.774901934975 -0.000000000115 -542.774901935001 -0.000000000026 -542.774901935011 -0.000000000010 -542.774901935 11 5.399693265030e+02 -2.811208767353e+03 9.551677483692e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761038 -18.760876 -9.984848 -9.939851 -9.939402 -9.914949 -9.900988 -9.889768 -9.888031 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0.907193 0.910269 0.931003 0.953616 0.965899 0.976011 0.978702 0.997975 1.021228 1.030461 1.049188 1.054363 1.059181 1.075285 1.090787 1.110677 1.113953 1.127425 1.128720 1.142088 1.166071 1.179074 1.197837 1.209664 1.224877 1.273909 1.299708 1.302691 1.367517 1.415890 1.498932 1.747523 1.821718 22.437288 22.497092 22.566788 22.587881 22.602471 22.640089 22.654713 22.666491 22.678094 22.685060 41.544677 41.570946 29.116968 29.116974 15.960912 15.957760 15.957807 15.959362 15.958204 15.958939 15.957403 15.956000 15.957683 15.956304 2.314498 2.689222 1.397463 1.402479 1.434124 1.506472 1.543029 1.462830 1.491419 1.596147 1.257680 1.308229 1.555322 1.086651 1.269600 1.088886 1.063047 0.978456 1.162753 1.260008 1.285129 1.256517 1.161661 1.157891 1.341391 1.195453 1.221649 1.360644 1.341130 1.241783 1.252199 1.092618 1.914211 1.998730 2.135223 2.345800 1.810774 1.804997 1.207393 1.257445 1.123235 1.393961 1.140538 1.300320 1.171785 1.219889 1.128056 1.153204 1.193592 1.122526 1.441446 1.306001 1.651625 1.645958 1.264336 1.292090 1.145076 1.016741 1.223889 1.198300 1.146527 1.180461 1.272024 1.293095 1.528944 1.494703 1.574012 1.395093 1.642872 1.532058 1.695335 1.313824 1.328299 1.707669 1.592202 1.726620 1.496567 1.724919 2.032774 1.629812 1.732873 1.864577 1.461494 2.270473 2.514481 1.382522 2.205647 2.090774 2.263331 2.056530 2.323022 2.440371 1.957288 1.838978 2.085079 1.858208 1.758819 1.965373 2.269397 2.680995 2.622200 2.907745 3.003726 2.899524 2.954270 2.882263 3.046637 3.029096 2.981322 3.041571 3.074541 2.957186 2.872560 2.718858 2.556825 2.536876 2.617465 2.642016 2.686118 2.769692 2.620574 2.720884 2.844020 2.704123 2.678934 2.666477 2.706599 2.590723 2.884665 2.883009 2.842194 2.788248 2.923626 2.959954 5.256258 5.201096 57.405770 57.415575 57.407712 57.398052 57.404796 57.393595 57.393008 57.388454 57.378760 57.377723 105.842449 105.846712 5.399693265030D+02 PT918S Sun Feb 4 16:35:46 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13244 0.85928 0.94941 0.91316 1.00204 1.18362 1.21584 0.23808 0.36127 0.39472 1.13244 0.85928 0.94954 0.91255 1.02005 1.08891 1.29241 0.25782 0.29307 0.44109 1.17437 0.81405 0.72779 0.46384 0.85533 0.85321 0.86460 -0.01288 -0.02972 -0.04635 1.17443 0.81402 0.74185 0.63983 0.73569 0.92112 0.92207 0.07897 0.15570 0.21728 1.17444 0.81401 0.74183 0.63893 0.73550 0.94270 0.89822 0.07191 0.21539 0.15789 1.17431 0.81421 0.72151 0.64548 0.86187 0.89679 0.89151 0.08991 0.15184 0.16278 1.17461 0.81398 0.76538 0.51674 0.86045 0.69755 0.90813 0.01473 0.03040 0.15479 1.17424 0.81428 0.72288 0.71356 0.93408 0.91183 0.86493 0.24334 0.21516 0.14099 1.17425 0.81418 0.72621 0.64511 0.84664 0.94504 0.88945 0.04123 0.20704 0.13589 1.17424 0.81436 0.72268 0.69794 0.89430 0.89429 0.91752 0.19203 0.19069 0.22468 1.17431 0.81430 0.72560 0.60809 0.85327 0.91741 0.88031 0.06535 0.20068 0.15321 1.17426 0.81437 0.72541 0.68336 0.87478 0.91788 0.90810 0.15068 0.22790 0.20913 0.51334 0.30200 0.51757 0.24692 0.51644 0.25304 0.51324 0.30279 0.51334 0.28284 0.51372 0.28990 0.51693 0.29553 0.50700 0.23338 0.51191 0.27867 0.51076 0.28700 0.50907 0.26622 0.50908 0.26603 0.51177 0.25945 0.51275 0.26501 0.51067 0.27029 0.51421 0.28116 0.51426 0.28139 0.51061 0.27768 0.51063 0.27765 0.51133 0.27296 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.249847 -0.247168 0.335768 -0.400971 -0.390822 -0.410220 0.063237 -0.735287 -0.425053 -0.722724 -0.392507 -0.685879 0.184657 0.235508 0.230523 0.183974 0.203828 0.196384 0.187541 0.259616 0.209425 0.202233 0.224715 0.224891 0.228777 0.222241 0.219040 0.204621 0.204349 0.211712 0.211724 0.215714 0.00000 6.09072723e-01 1.34660329e-01 6.48356201e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5481 0.3423 1.6480 2.2868 -69.9536 -78.4641 -75.9567 -0.5677 -0.0945 0.7174 4.8379 -3.6726 -1.1653 -0.5677 -0.0945 0.7174 -1.0230 -19.1824 11.6818 7.5042 -6.8043 3.3044 -0.4179 -5.6105 3.8150 -1.8454 -3593.5715 -414.0842 -340.9794 -33.0562 23.6534 -30.0623 -0.9790 27.4926 -3.0327 -661.6093 -650.4452 -126.6694 0.1302 8.8515 -6.7080 0 -542.7749019 2.376E-9 7.343E-5 3.5968678,-2.7305112,-0.8663565,-0.4220746,-0.0702489,0.5333584 C01 [X(C10H20O2)] 0.6090727 0.1346603 0.6483562 @ 0.000026001 0.000017603 0.000160429 0.000076390 0.000049894 0.000139619 0.000046844 0.000017177 0.000090128 -0.000159741 -0.000023643 -0.000127684 -0.000238121 -0.000031380 -0.000143318 -0.000000500 0.000069588 0.000019617 0.000340455 -0.000042407 -0.000179233 0.000034447 -0.000004300 0.000064745 -0.000249246 0.000021602 0.000120037 -0.000066581 -0.000075454 0.000026896 -0.000003767 -0.000006767 -0.000135395 0.000106755 -0.000004469 0.000021246 0.000022837 0.000009009 0.000044090 0.000023937 -0.000005710 0.000002806 0.000038246 -0.000009616 -0.000019781 0.000010668 0.000012634 0.000020264 -0.000002305 -0.000009586 -0.000026803 -0.000008762 -0.000005949 0.000034270 -0.000045114 -0.000010312 0.000055389 -0.000044815 0.000008403 -0.000041358 0.000037426 0.000058179 -0.000046497 0.000026919 -0.000034116 0.000006337 0.000016996 -0.000024908 0.000012370 0.000032621 -0.000005530 -0.000027012 0.000008661 -0.000007965 -0.000092507 -0.000008014 0.000060854 0.000001885 0.000031454 0.000017449 0.000023231 0.000003835 0.000000231 0.000006353 0.000003934 -0.000014707 0.000020810 -0.000012611 0.000027807 -0.000043039 -0.000012508 -0.000055646 -0.000026868 -0.000036342 0.000002035 0.000038971 152.1058 AuxInfo=1/0/N:12,10,8,11,6,9,4,5,7,3,1,2/E:(7,8)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s7;s6;s9;s11;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000239569 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,10,8,11,6,9,4,5,7,3,1,2/E:(7,8)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s7;s6;s9;s11;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17009.inp" -scrdir="/scratch/" chk=000239569-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 000239569 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000351 0.000077 0.048023 0.014825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.116522e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.2967822966 160 368 160 48 48 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 32 32 32 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 0 152.1058 AuxInfo=1/0/N:12,10,8,11,6,9,4,5,7,3,1,2/E:(7,8)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s7;s6;s9;s11;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415191 0.000000 2.511127 2.516692 0.000000 1.477644 2.868121 1.555010 0.000000 2.860372 1.476871 1.556626 2.493232 0.000000 3.865104 3.844762 1.557214 2.550717 2.514555 0.000000 1.465867 1.467097 2.916657 2.418460 2.414855 4.267029 0.000000 3.048890 3.044222 1.546643 2.548389 2.536670 2.576129 3.628179 0.000000 2.435441 2.436724 4.320571 3.761507 3.759326 5.751788 1.529301 4.707802 0.000000 4.562121 5.129315 2.627690 3.148993 3.945612 1.545723 5.339519 3.143191 6.768709 0.000000 3.561353 3.572510 5.481552 4.768889 4.775621 6.762877 2.569736 6.110413 1.546516 7.821449 0.000000 4.796494 4.806230 6.838893 6.133702 6.139957 8.199340 3.938803 7.266672 2.565738 9.223790 1.543230 0.000000 2.124585 3.293374 2.199138 1.115241 2.786339 2.705397 2.691035 3.513251 4.085007 3.361461 4.770654 6.233291 0.000000 2.057545 3.845361 2.215117 1.101513 3.476219 2.918793 3.333605 2.759446 4.492367 2.947348 5.527392 6.795093 1.806266 0.000000 3.839825 2.063084 2.210728 3.473797 1.103122 2.852005 3.336368 2.734729 4.498926 4.297694 5.547964 6.816293 3.827117 4.356045 0.000000 3.287584 2.122750 2.200298 2.786750 1.114919 2.669508 2.688084 3.504144 4.083288 4.150530 4.778217 6.240192 2.615651 3.829791 1.806608 0.000000 4.661840 4.118660 2.174763 3.498830 2.701077 1.109798 4.860893 2.821600 6.298882 2.174723 7.349101 8.755884 3.708841 3.925155 2.585876 2.926660 0.000000 4.081156 4.042411 2.183933 2.764591 2.702100 1.110648 4.306511 3.522481 5.835412 2.174906 6.622749 8.127196 2.453044 3.280845 3.178990 2.378909 1.775647 0.000000 2.097268 2.097354 3.224351 2.611945 2.608844 4.276973 1.119865 4.298249 2.222621 5.401772 2.611546 4.141032 2.392802 3.598848 3.601404 2.389910 4.922570 4.025302 0.000000 2.734907 2.657342 2.186414 2.813160 2.729505 3.527097 3.205390 1.102726 3.991055 4.179707 5.485169 6.494059 3.850925 3.100905 2.966577 3.787115 3.788736 4.347987 4.096693 0.000000 3.412164 4.010144 2.206002 2.789500 3.511585 2.896870 4.329957 1.104867 5.361836 2.883875 6.763098 7.885676 3.786751 2.544353 3.791920 4.371588 3.287710 3.898387 4.981857 1.785347 0.000000 4.061269 3.509174 2.197489 3.517081 2.832569 2.790337 4.408810 1.106696 5.465546 3.413645 6.863833 8.000134 4.364982 3.783497 2.583214 3.806724 2.584773 3.799226 5.039608 1.791830 1.789719 0.000000 3.150672 2.367136 4.597768 4.383544 3.837568 6.064297 2.145232 4.765149 1.105466 7.173766 2.187637 2.810635 4.823928 5.149104 4.331589 4.308618 6.438930 6.247123 2.938518 3.931520 5.533039 5.350374 0.000000 2.366371 3.143925 4.589858 3.838059 4.373580 6.069940 2.145040 4.756440 1.105478 6.880151 2.186912 2.808573 4.313677 4.322199 5.143516 4.819133 6.701967 6.264934 2.944784 3.957217 5.217022 5.620279 1.782132 0.000000 4.832396 5.390101 2.916930 3.578437 4.320094 2.206324 5.703609 2.846169 7.031562 1.104194 8.231409 9.549896 4.071642 3.225822 4.532480 4.766679 2.544609 3.107326 5.964040 3.894602 2.330234 2.989292 7.339824 7.039724 0.000000 4.269730 5.333143 2.924844 2.858657 4.323444 2.210460 5.236583 3.544898 6.616681 1.105260 7.586142 8.973127 2.965859 2.390447 4.900517 4.453308 3.110248 2.551463 5.244681 4.442126 3.134292 4.091073 7.171135 6.620802 1.786440 0.000000 5.580487 6.005660 3.569223 4.131613 4.704751 2.190200 6.268615 4.140303 7.739742 1.105289 8.718419 10.161631 4.151059 3.966504 4.946197 4.747878 2.500821 2.498100 6.212342 5.207895 3.911169 4.232033 8.142440 7.911967 1.781888 1.780942 0.000000 3.491699 4.073102 5.566072 4.595407 5.063868 6.736921 2.804177 6.340782 2.181101 7.670558 1.108615 2.180089 4.428291 5.258539 5.972368 4.935794 7.452805 6.498241 2.576219 5.832264 6.875526 7.193214 3.098688 2.535887 8.162964 7.296235 8.536999 0.000000 4.064553 3.511344 5.574519 5.060717 4.611845 6.733985 2.805779 6.348963 2.181292 7.936500 1.108562 2.180303 4.927582 5.957081 5.292692 4.441992 7.219849 6.483331 2.570896 5.816267 7.119391 6.986520 2.536233 3.098313 8.424567 7.799998 8.752742 1.778267 0.000000 4.803941 5.239587 7.056926 6.224022 6.575175 8.470217 4.254490 7.344876 2.827355 9.351884 2.196821 1.106267 6.425105 6.727455 7.298672 6.782505 9.095014 8.482863 4.602618 6.518901 7.835233 8.153041 3.169397 2.618372 9.603378 9.020940 10.339089 2.545454 3.106383 0.000000 5.240077 4.817610 7.066989 6.579302 6.235275 8.470699 4.258412 7.356478 2.831272 9.575115 2.197177 1.106234 6.782096 7.291773 6.754805 6.432501 8.907369 8.473413 4.600919 6.509577 8.055515 7.975159 2.624973 3.172648 9.831251 9.437423 10.521370 3.106418 2.543518 1.785634 0.000000 5.652214 5.666912 7.679589 6.916296 6.927535 8.960824 4.763789 8.231135 3.531235 10.002682 2.202275 1.105240 6.873129 7.592596 7.621903 6.885480 9.535991 8.778723 4.753669 7.511934 8.855385 8.968034 3.827339 3.823578 10.406915 9.713464 10.896537 2.526621 2.529627 1.787382 1.787426 0.000000 C10H20O2 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 0 152.1058 AuxInfo=1/0/N:12,10,8,11,6,9,4,5,7,3,1,2/E:(7,8)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s7;s6;s9;s11;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4780032 0.3875826 0.3757106 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= 6328 NPrTT= 31188 LenC2= 5905 LenP2D= 19800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.53D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.482503734109 -542.569779248112 -0.087275514003 -542.768856146483 -0.199076898371 -542.770449453043 -0.001593306561 -542.774761178248 -0.004311725204 -542.774852692910 -0.000091514662 -542.774858197309 -0.000005504399 -542.774893052792 -0.000034855483 -542.774893055492 -0.000000002700 -542.774893355531 -0.000000300039 -542.774893407030 -0.000000051499 -542.774893409901 -0.000000002871 -542.774893409985 -0.000000000084 -542.774893410007 -0.000000000023 -542.774893409991 0.000000000016 -542.774893410 15 5.399693619318e+02 -2.811208780596e+03 9.551677429575e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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=85049498. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.01D+02 2.09D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 1.36D+01 5.20D-01. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 1.72D-02 1.39D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 2.79D-06 1.43D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 9.06D-11 8.33D-07. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 2.92D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.718 -0.788 99.908 -1.377 0.140 98.571 183.238 -0.573 170.708 -4.134 -1.491 164.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1375.200S Sun Feb 4 16:41:46 2018 -18.76104 -18.76087 -9.98485 -9.93985 -9.93940 -9.91495 -9.90099 -9.88977 -9.88803 -9.88391 -9.87826 -9.87565 -0.96344 -0.90011 -0.75304 -0.71132 -0.67063 -0.64097 -0.61071 -0.60715 -0.57075 -0.53617 -0.51956 -0.48571 -0.44545 -0.43164 -0.41951 -0.40752 -0.40151 -0.39749 -0.38222 -0.36504 -0.35152 -0.34664 -0.33837 -0.32963 -0.32096 -0.32089 -0.31042 -0.30512 -0.29418 -0.28781 -0.28336 -0.27806 -0.26258 -0.26192 -0.21456 -0.20390 0.05893 0.05916 0.07650 0.09500 0.09743 0.10099 0.11252 0.12252 0.12540 0.13245 0.13454 0.14089 0.14285 0.14881 0.15122 0.16078 0.16718 0.17010 0.17094 0.17523 0.18506 0.18674 0.19558 0.19623 0.20539 0.21417 0.21649 0.22603 0.23724 0.24852 0.25247 0.26320 0.27156 0.27351 0.28114 0.30018 0.30073 0.31057 0.31693 0.32657 0.33890 0.34532 0.34804 0.35826 0.37574 0.38146 0.38772 0.39910 0.41158 0.42219 0.45076 0.45906 0.47193 0.47608 0.48447 0.49451 0.52287 0.54768 0.56126 0.59694 0.60568 0.63449 0.72122 0.80549 0.82143 0.84740 0.86714 0.90719 0.91027 0.93100 0.95361 0.96590 0.97601 0.97871 0.99797 1.02123 1.03046 1.04919 1.05436 1.05918 1.07528 1.09079 1.11067 1.11395 1.12742 1.12872 1.14209 1.16607 1.17907 1.19784 1.20966 1.22488 1.27391 1.29972 1.30269 1.36752 1.41589 1.49893 1.74752 1.82171 22.43729 22.49709 22.56679 22.58788 22.60247 22.64009 22.65471 22.66649 22.67809 22.68506 41.54468 41.57095 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.249850 -0.247156 0.335862 -0.400997 -0.390831 -0.410196 0.063220 -0.735325 -0.425043 -0.722752 -0.392512 -0.685878 0.184652 0.235504 0.230529 0.183971 0.203818 0.196378 0.187523 0.259623 0.209422 0.202236 0.224716 0.224891 0.228780 0.222247 0.219044 0.204623 0.204350 0.211713 0.211723 0.215715 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.249850 -0.247156 0.335862 0.019159 0.023670 -0.010000 0.250743 -0.064043 0.024563 -0.052682 0.016461 -0.046728 0.00000 6.01230539e-01 -1.31158757e-01 -6.56379109e-01 1.42717942e+02 -7.88061189e-01 9.99082602e+01 -1.37719875e+00 1.39912641e-01 9.85706386e+01 -61.1580 -14.2547 -9.6601 0.0007 0.0007 0.0008 7.0818 53.2921 77.7627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -60.9755 53.2114 77.7117 85.7896 157.7074 174.6512 193.1478 215.4346 232.2963 244.8780 257.4051 299.7304 306.6261 327.1196 358.9198 405.5025 421.8906 487.1211 515.8041 551.7482 627.6949 718.1944 765.3754 773.1873 797.9574 867.4895 892.1482 895.3159 917.3129 925.6095 945.7056 953.2303 957.6884 1002.9947 1023.0392 1057.9048 1065.1954 1069.7840 1096.2659 1121.4695 1133.2911 1171.4700 1188.5486 1201.2392 1230.2621 1241.5910 1262.6790 1273.2686 1288.2988 1315.3669 1326.2422 1335.3694 1341.2576 1348.9562 1357.6083 1377.0737 1386.0077 1392.2148 1395.8094 1448.1065 1452.6917 1454.6947 1464.5730 1472.2902 1472.8440 1476.9083 1480.1649 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