Gaussian 09 GINC-KIMIK2063 CBGUSER 000262751 EM64L-G09RevD.01 7-Mar-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 202.1445999999999 0 1 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,6,11,5,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,15.1/rA:35OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s4;s1s2s5;s6;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11101.inp" -scrdir="/scratch/" chk=000262751.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262751 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 4 10 10 5 29 30 7 8 9 6 10 17 11 18 19 20 21 22 23 24 25 26 27 28 12 13 14 31 15 32 16 33 16 34 35 1.4942 1.3553 1.2107 1.4816 1.015 1.0182 1.5212 1.5263 1.5224 1.5459 1.5372 1.126 1.5038 1.1085 1.1121 1.0969 1.0941 1.1021 1.0976 1.0979 1.0942 1.1012 1.0942 1.0976 1.4037 1.4027 1.3968 1.0907 1.3978 1.0877 1.3989 1.0889 1.3983 1.0888 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 29 1 1 1 7 7 8 3 3 3 6 6 10 5 5 5 11 11 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 1 1 2 6 6 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 29 30 30 7 8 9 8 9 9 6 10 17 10 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 5 5 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 121.9721 111.0197 111.4426 107.9735 108.1931 100.2578 107.9455 113.0596 113.3348 112.9871 114.5836 106.311 108.1953 108.6933 109.8403 109.0591 111.4888 109.5057 109.8326 110.3166 110.2814 105.2284 111.5445 111.7148 111.1783 107.9359 106.6639 107.5644 111.2497 111.1602 111.3516 106.5949 108.1781 108.1129 111.1318 111.6278 111.3929 107.5787 106.9339 107.9587 124.76 108.2801 126.945 119.9824 120.3169 119.7002 120.0337 119.9406 120.0249 119.9926 120.2038 119.8036 120.216 119.824 119.96 120.2463 119.804 119.9497 119.8107 120.0935 120.0958 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 29 29 29 30 30 30 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 3 3 3 10 10 10 17 17 17 3 3 6 6 17 17 5 5 18 18 19 19 6 6 13 13 6 6 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 34 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 9 2 5 6 10 17 6 10 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 18 19 11 18 19 11 18 19 1 2 1 2 1 2 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 61.722 -179.6924 -61.2827 -0.4113 178.2629 61.7299 -178.197 -61.1752 -58.6728 61.4003 178.4221 52.6847 173.5889 -66.2356 -57.4137 63.4905 -176.3339 172.3539 -66.7419 53.4337 60.1251 -58.5027 -179.1167 175.0787 56.451 -64.163 -54.5136 -173.1413 66.2447 69.2131 -170.6839 -49.9167 -50.5976 69.5054 -169.7274 179.1336 -60.7634 60.0039 -174.3491 -51.9836 63.1031 66.9108 -170.7237 -55.6369 -52.3355 70.03 -174.8832 116.5338 -64.829 -119.644 58.9932 0.0901 178.7273 -90.8829 88.8759 147.2192 -33.0219 31.4068 -148.8343 -179.9934 0.337 0.2463 -179.4234 -179.9909 -0.0966 -0.2314 179.663 -0.0783 179.8056 179.5911 -0.5251 0.0486 -179.9701 -179.8462 0.1351 -0.1053 179.8977 -179.9889 0.014 0.1201 -179.8828 -179.8611 0.136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8459 LenP2D= 27869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.79D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00355 0.00387 0.00450 0.00479 0.00508 0.00626 0.01252 0.01443 0.01594 0.02040 0.02083 0.02104 0.02107 0.02113 0.02116 0.02119 0.02126 0.03423 0.03919 0.04323 0.04561 0.04877 0.05130 0.05546 0.05610 0.05633 0.05657 0.05716 0.05830 0.05865 0.06407 0.06831 0.08245 0.09301 0.13052 0.15033 0.15860 0.15967 0.15991 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16010 0.16031 0.16036 0.16106 0.16345 0.16842 0.17347 0.18234 0.18934 0.21996 0.22022 0.22853 0.23419 0.23572 0.25019 0.25122 0.26949 0.28612 0.29338 0.30321 0.30426 0.30813 0.30994 0.32131 0.32384 0.32731 0.32983 0.33535 0.33714 0.33929 0.33956 0.34006 0.34036 0.34283 0.34362 0.34470 0.34759 0.34946 0.34950 0.35052 0.35083 0.40415 0.41652 0.41672 0.43505 0.44904 0.45259 0.45655 0.45876 0.46666 0.54731 0.88794 RFO step: Lambda=-4.09714529D-08. 1 2 0.00060242 0.00000026 0.00000024 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.90307 2.60438 2.37682 2.78083 1.93393 1.93780 2.91203 2.90516 2.91222 2.98155 2.89897 2.08503 2.87116 2.09376 2.09076 2.08671 2.08924 2.08112 2.08519 2.08529 2.08792 2.08093 2.08950 2.08646 2.68141 2.68317 2.67115 2.07344 2.66896 2.07445 2.67235 2.07155 2.67367 2.07139 2.07091 2.12049 2.00175 1.97529 1.98174 1.89883 1.77540 1.90776 1.95225 1.96971 1.94897 1.98621 1.86060 1.91033 1.91191 1.90110 1.89143 1.99424 1.85256 1.87271 1.92582 1.93564 1.87735 1.92916 1.90682 1.93919 1.88894 1.90197 1.89678 1.92917 1.93045 1.91779 1.89246 1.89701 1.89620 1.93968 1.90511 1.92730 1.89732 1.90289 1.89064 2.19835 1.94256 2.14226 2.11119 2.10551 2.06613 2.10980 2.08193 2.09145 2.11108 2.08431 2.08778 2.09748 2.09126 2.09442 2.09647 2.09294 2.09375 2.08540 2.09928 2.09848 1.09483 -3.12573 -1.06309 0.00035 3.13603 1.07040 -3.10323 -1.06104 -1.24149 0.86807 2.91025 0.94986 3.02660 -1.16400 -0.99753 1.07921 -3.11139 3.07039 -1.13606 0.95652 1.05215 -1.04397 -3.13740 3.07606 0.97993 -1.11350 -0.98069 -3.07682 1.11294 1.19918 -2.99155 -0.91491 -0.91628 1.17618 -3.03037 -3.13330 -1.04084 1.03580 -3.09449 -0.96814 1.03521 1.10810 -3.04874 -1.04539 -0.95796 1.16838 -3.11145 2.22283 -0.92445 -1.90392 1.23198 0.16814 -2.97915 -1.75684 1.35557 2.44074 -0.73004 0.36230 -2.80848 3.11244 -0.03169 -0.00061 3.13844 -3.11014 0.03827 0.00301 -3.13177 -0.00216 3.13214 -3.14120 -0.00690 -0.00263 -3.13783 3.13213 -0.00307 0.00256 3.13716 -3.13173 0.00287 -0.00019 -3.13480 3.13501 0.00040 0.00000 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00004 -0.00010 -0.00010 -0.00009 -0.00010 -0.00009 -0.00010 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00025 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00004 -0.00002 0.00011 -0.00009 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00014 -0.00008 -0.00002 -0.00010 -0.00002 0.00004 0.00008 -0.00004 0.00004 -0.00010 -0.00001 0.00006 0.00005 -0.00012 0.00014 0.00000 -0.00011 0.00007 -0.00002 0.00006 -0.00001 0.00004 0.00001 -0.00006 0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00013 -0.00013 0.00003 -0.00003 0.00000 0.00001 0.00004 -0.00005 -0.00001 0.00001 -0.00001 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0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00013 -0.00007 -0.00001 -0.00010 -0.00002 0.00004 0.00008 -0.00004 0.00004 -0.00010 0.00001 0.00007 0.00005 -0.00014 0.00013 0.00000 -0.00012 0.00008 -0.00002 0.00007 -0.00002 0.00005 0.00001 -0.00006 0.00000 0.00001 -0.00002 -0.00004 -0.00001 0.00006 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00001 0.00013 -0.00014 0.00004 -0.00003 -0.00001 0.00001 0.00005 -0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00006 0.00011 -0.00013 -0.00018 -0.00139 -0.00139 -0.00119 -0.00118 -0.00117 -0.00098 0.00026 0.00030 0.00025 0.00030 0.00035 0.00030 0.00022 0.00026 0.00021 0.00008 0.00014 0.00010 -0.00001 0.00005 0.00001 0.00003 0.00009 0.00005 0.00018 0.00019 0.00018 0.00030 0.00031 0.00030 0.00020 0.00020 0.00019 0.00006 -0.00005 -0.00009 0.00008 -0.00003 -0.00006 -0.00003 -0.00013 -0.00017 0.00057 0.00052 0.00048 0.00043 0.00041 0.00037 -0.00052 -0.00042 -0.00036 -0.00026 -0.00037 -0.00027 0.00006 -0.00011 -0.00004 -0.00021 -0.00004 0.00005 0.00006 0.00015 -0.00001 -0.00012 0.00017 0.00005 -0.00003 -0.00002 -0.00012 -0.00012 0.00003 0.00001 0.00015 0.00013 -0.00001 0.00001 -0.00002 0.00000 2.90309 2.60412 2.37685 2.78084 1.93395 1.93781 2.91201 2.90513 2.91220 2.98167 2.89888 2.08504 2.87116 2.09377 2.09075 2.08670 2.08925 2.08113 2.08520 2.08529 2.08793 2.08093 2.08950 2.08644 2.68142 2.68317 2.67115 2.07345 2.66899 2.07445 2.67236 2.07156 2.67367 2.07139 2.07091 2.12050 2.00162 1.97522 1.98173 1.89873 1.77538 1.90780 1.95233 1.96967 1.94900 1.98611 1.86061 1.91040 1.91196 1.90096 1.89156 1.99424 1.85244 1.87278 1.92581 1.93571 1.87733 1.92921 1.90684 1.93913 1.88895 1.90198 1.89676 1.92913 1.93043 1.91784 1.89244 1.89702 1.89622 1.93966 1.90508 1.92730 1.89735 1.90290 1.89066 2.19836 1.94269 2.14212 2.11123 2.10548 2.06613 2.10982 2.08197 2.09140 2.11107 2.08432 2.08777 2.09748 2.09127 2.09442 2.09649 2.09294 2.09374 2.08539 2.09929 2.09849 1.09485 -3.12567 -1.06298 0.00022 3.13585 1.06900 -3.10461 -1.06223 -1.24267 0.86690 2.90928 0.95012 3.02690 -1.16375 -0.99723 1.07955 -3.11110 3.07060 -1.13580 0.95673 1.05224 -1.04383 -3.13730 3.07605 0.97998 -1.11349 -0.98066 -3.07672 1.11299 1.19936 -2.99136 -0.91473 -0.91598 1.17649 -3.03007 -3.13310 -1.04064 1.03600 -3.09443 -0.96819 1.03512 1.10818 -3.04877 -1.04545 -0.95799 1.16825 -3.11162 2.22339 -0.92393 -1.90344 1.23242 0.16855 -2.97878 -1.75736 1.35515 2.44038 -0.73029 0.36193 -2.80875 3.11250 -0.03180 -0.00065 3.13823 -3.11019 0.03832 0.00306 -3.13162 -0.00217 3.13201 -3.14104 -0.00685 -0.00266 -3.13786 3.13201 -0.00319 0.00260 3.13718 -3.13158 0.00300 -0.00021 -3.13479 3.13499 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000012 0.003020 0.000602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.306297e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 4 10 10 5 29 30 7 8 9 6 10 17 11 18 19 20 21 22 23 24 25 26 27 28 12 13 14 31 15 32 16 33 16 34 35 1.5362 1.3782 1.2578 1.4716 1.0234 1.0254 1.541 1.5373 1.5411 1.5778 1.5341 1.1034 1.5194 1.108 1.1064 1.1042 1.1056 1.1013 1.1034 1.1035 1.1049 1.1012 1.1057 1.1041 1.4189 1.4199 1.4135 1.0972 1.4124 1.0977 1.4141 1.0962 1.4148 1.0961 1.0959 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 5 5 29 1 1 1 7 7 8 3 3 3 6 6 10 5 5 5 11 11 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 1 1 2 6 6 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 29 30 30 7 8 9 8 9 9 6 10 17 10 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 5 5 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 121.495 114.6917 113.1756 113.5452 108.795 101.7232 109.3065 111.8559 112.8558 111.6675 113.8012 106.6045 109.4537 109.5446 108.9249 108.3711 114.2616 106.1439 107.2982 110.3416 110.904 107.564 110.5329 109.2528 111.1073 108.2286 108.975 108.6775 110.5333 110.6064 109.8811 108.4299 108.6909 108.6444 111.1353 109.1549 110.4263 108.7086 109.0273 108.326 125.956 111.3005 122.7426 120.9623 120.6366 118.3806 120.8829 119.2856 119.8314 120.9559 119.4222 119.6207 120.1765 119.8205 120.0017 120.1191 119.9168 119.9631 119.4847 120.2799 120.2343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 29 29 29 30 30 30 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 3 3 3 10 10 10 17 17 17 3 3 6 6 17 17 5 5 18 18 19 19 6 6 13 13 6 6 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 9 2 5 6 10 17 6 10 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 18 19 11 18 19 11 18 19 1 2 1 2 1 2 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 62.7289 -179.0911 -60.9105 0.0201 179.6815 61.3292 -177.8018 -60.7932 -71.1324 49.7366 166.7452 54.4231 173.4115 -66.6922 -57.1543 61.8341 -178.2696 175.9201 -65.0915 54.8048 60.284 -59.8153 -179.7599 176.2453 56.146 -63.7986 -56.1893 -176.2886 63.7668 68.7079 -171.403 -52.4202 -52.4992 67.3899 -173.6273 -179.5247 -59.6356 59.3472 -177.3012 -55.4705 59.3129 63.4894 -174.6799 -59.8964 -54.8872 66.9434 -178.2731 127.3587 -52.9673 -109.0867 70.5874 9.6335 -170.6925 -100.6597 77.6683 139.8441 -41.828 20.7582 -160.9138 178.3298 -1.8158 -0.035 179.8194 -178.1981 2.1924 0.1722 -179.4372 -0.124 179.4583 -179.9777 -0.3954 -0.1507 -179.7846 179.458 -0.176 0.1468 179.7462 -179.4347 0.1647 -0.011 -179.6106 179.6228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,6,11,5,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,15.1/rA:35OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s4;s1s2s5;s6;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274636 0.000000 3.312093 2.995950 0.000000 1.494183 2.849903 4.643666 0.000000 2.346677 2.462968 1.481573 3.787556 0.000000 3.421355 3.039848 2.547694 4.732569 1.545946 0.000000 2.442539 2.994539 4.804885 1.521210 4.383482 5.502846 0.000000 2.318268 4.264788 5.486749 1.526288 4.588021 5.589366 2.542140 0.000000 2.439692 2.989295 5.405830 1.522415 4.351124 4.844620 2.542933 2.542082 0.000000 1.355327 1.210746 2.416056 2.492811 1.537206 2.505246 3.009137 3.633112 3.001110 0.000000 3.511706 3.618040 3.858345 4.624320 2.520865 1.503839 5.726627 5.287351 4.438267 3.030804 0.000000 3.624188 3.468293 4.712545 4.335073 3.359072 2.518280 5.476523 5.132404 3.701489 3.223401 1.403702 0.000000 4.258086 4.875995 4.634554 5.387163 3.344505 2.521676 6.628197 5.699518 5.306112 4.090410 1.402732 2.426764 0.000000 4.441726 4.648979 6.001768 4.884879 4.580437 3.802146 6.191485 5.413210 4.025542 4.370820 2.425687 1.396761 2.797815 0.000000 4.971133 5.773257 5.941458 5.836211 4.570205 3.804851 7.227562 5.951931 5.533221 5.042857 2.425222 2.796962 1.397776 2.420105 0.000000 5.054399 5.682659 6.527719 5.614420 5.080994 4.307171 7.034833 5.819810 4.967776 5.162821 2.803337 2.423726 2.424463 1.398879 1.398290 0.000000 2.340624 3.325483 2.122448 3.825086 1.126002 2.199874 4.602582 4.245644 4.563811 2.182043 2.722881 3.708778 3.087423 4.707778 4.237259 4.929291 0.000000 4.333597 4.034384 2.754280 5.724202 2.182421 1.108450 6.461819 6.471874 5.925832 3.466550 2.155860 3.375363 2.679420 4.537049 4.048114 4.807582 2.596043 0.000000 3.875066 2.771413 2.843235 5.015388 2.189358 1.112095 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13236 0.85925 0.94754 0.90350 1.18796 1.04568 1.20742 0.40633 0.20747 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AuxInfo=1/0/N:7,8,9,16,14,15,12,13,6,11,5,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,15.1/rA:35OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s4;s1s2s5;s6;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348817 0.000000 3.444268 2.872857 0.000000 1.536237 2.933806 4.777799 0.000000 2.405984 2.454081 1.471551 3.872965 0.000000 3.416817 3.131107 2.555146 4.767156 1.577766 0.000000 2.502012 3.101656 4.938930 1.540981 4.463919 5.601364 0.000000 2.383943 4.371832 5.742355 1.537346 4.736646 5.624964 2.549883 0.000000 2.510064 3.079653 5.485456 1.541080 4.462552 4.911628 2.567944 2.547127 0.000000 1.378179 1.257761 2.410192 2.543927 1.534067 2.542076 3.084722 3.712404 3.079570 0.000000 3.477285 3.786967 3.908267 4.636792 2.601499 1.519353 5.807254 5.247309 4.536883 3.097372 0.000000 3.787291 3.833206 4.836658 4.543841 3.548733 2.557365 5.779817 5.247976 3.975459 3.479156 1.418942 0.000000 4.030212 4.942064 4.653902 5.207322 3.342165 2.554044 6.493656 5.428713 5.288591 4.019360 1.419872 2.438181 0.000000 4.549856 4.996405 6.134470 5.040160 4.761905 3.858887 6.436459 5.436989 4.296495 4.588692 2.463817 1.413512 2.819609 0.000000 4.752246 5.890519 5.989761 5.644622 4.608304 3.856295 7.083451 5.609563 5.534611 5.009836 2.464510 2.821065 1.412354 2.443594 0.000000 4.985801 5.918223 6.629397 5.571253 5.201435 4.371697 7.060607 5.615743 5.088869 5.253998 2.852682 2.451001 2.449895 1.414148 1.414845 0.000000 2.402104 3.311541 2.112898 3.933688 1.103352 2.199076 4.642928 4.446677 4.744683 2.153526 2.810355 3.929263 3.063365 4.935412 4.275046 5.082025 0.000000 4.306183 4.090339 2.733118 5.741644 2.165427 1.107971 6.530324 6.495928 5.990059 3.470165 2.169422 3.381214 2.754451 4.573475 4.130679 4.877778 2.527070 0.000000 3.870384 2.859348 2.780287 5.040627 2.179800 1.106383 5.729397 6.117809 4.967610 2.744101 2.175334 2.681086 3.450303 4.084599 4.626968 4.884346 3.088299 1.786486 0.000000 2.703062 3.570650 4.756035 2.188064 4.459884 5.802985 1.104238 2.785262 3.521440 3.327909 6.142556 6.350150 6.697759 7.064168 7.376381 7.549140 4.474055 6.609992 6.053135 0.000000 3.461588 4.042163 6.038657 2.172660 5.543879 6.615180 1.105579 2.803401 2.850976 4.130241 6.701952 6.526150 7.360035 7.031674 7.811030 7.660814 5.698816 7.576701 6.708514 1.790367 0.000000 2.811646 2.477777 4.581127 2.193108 4.300076 5.371043 1.101283 3.510197 2.796855 2.876480 5.769313 5.694455 6.656816 6.514118 7.369844 7.309471 4.726627 6.310024 5.301335 1.795271 1.793029 0.000000 2.606032 4.712761 5.940678 2.184263 4.742448 5.385830 3.507558 1.103434 2.772879 3.922100 4.741750 4.719552 4.729597 4.700120 4.707911 4.694815 4.357950 6.219125 5.974090 3.784405 3.822529 4.352136 0.000000 2.602903 4.726256 5.599926 2.185230 4.746522 5.839401 2.777300 1.103487 3.506279 3.928124 5.627798 5.879756 5.682031 6.174171 5.983138 6.224971 4.283418 6.590431 6.435451 2.555870 3.130322 3.788286 1.790291 0.000000 3.379283 5.109027 6.734672 2.177032 5.773486 6.631354 2.827858 1.104880 2.824169 4.632692 6.200330 6.033504 6.404017 6.086126 6.451989 6.297497 5.539153 7.542756 7.046757 3.173041 2.630194 3.835939 1.794358 1.793878 0.000000 2.838778 2.469334 5.191091 2.193470 4.328943 4.682974 2.780334 3.508529 1.101180 2.896473 4.525447 3.885883 5.523673 4.443076 5.930223 5.459722 4.856088 5.784890 4.501244 3.787546 3.156565 2.556253 3.793346 4.353304 3.823454 0.000000 3.464753 4.042787 6.523014 2.171585 5.544789 6.012938 2.868635 2.780626 1.105716 4.133243 5.571490 4.904776 6.251245 5.019620 6.342560 5.770362 5.781566 7.091867 6.044252 3.874420 2.709078 3.211513 3.097152 3.805047 2.604458 1.793406 0.000000 2.696076 3.503999 5.647899 2.186698 4.424136 4.586319 3.518900 2.797262 1.104106 3.287590 3.897387 3.203855 4.534711 3.290229 4.597111 4.034320 4.624214 5.640186 4.736817 4.350914 3.869466 3.786906 2.567502 3.792259 3.194150 1.795664 1.791472 0.000000 4.294286 3.862600 1.023392 5.700993 2.114473 2.844422 5.906764 6.551255 6.426194 3.349810 4.244583 5.340430 4.814508 6.625306 6.207124 6.998542 2.477902 2.601339 3.162796 5.645309 7.009674 5.587557 6.671367 6.331215 7.580613 6.161357 7.479882 6.503100 0.000000 3.812860 2.547132 1.025438 4.957985 2.098740 2.898584 4.950120 6.123241 5.494254 2.571139 4.298981 5.001888 5.267054 6.364909 6.574545 7.049622 2.984861 3.200276 2.715733 4.892402 6.009532 4.376197 6.403775 6.090356 7.037566 5.006050 6.500696 5.758463 1.713852 0.000000 3.931741 3.351401 4.782010 4.538987 3.681615 2.759320 5.586539 5.507495 3.787615 3.372088 2.177253 1.097218 3.433246 2.178284 3.918279 3.443474 4.319718 3.682245 2.443230 6.259179 6.304765 5.314032 5.160434 6.198324 6.219955 3.406432 4.698313 3.215790 5.381423 4.718792 0.000000 4.346661 5.348430 4.451613 5.673543 3.324508 2.756173 6.847817 5.817222 6.005351 4.316136 2.180013 3.434502 1.097750 3.917321 2.175408 3.441760 2.813059 2.591503 3.791920 6.880546 7.775705 7.034407 5.182547 5.867381 6.853804 6.252871 6.991940 5.359537 4.413666 5.210978 4.342184 0.000000 5.173254 5.427542 6.936062 5.393104 5.606386 4.733424 6.744638 5.828751 4.370285 5.221056 3.453039 2.177339 3.915785 1.096217 3.438728 2.179862 5.871968 5.508906 4.773501 7.497967 7.209265 6.784596 5.134168 6.691393 6.316093 4.457442 4.914551 3.372423 7.497000 7.052030 2.504462 5.013480 0.000000 5.485817 6.838505 6.707263 6.367830 5.372910 4.730155 7.811627 6.110158 6.381960 5.868582 3.454236 3.917177 2.177263 3.438285 1.096131 2.180003 4.863575 4.847849 5.585572 8.013069 8.515636 8.193962 5.144082 6.372630 6.929329 6.876967 7.131870 5.448879 6.831028 7.386297 5.014392 2.501615 4.346766 0.000000 5.841644 6.879214 7.701082 6.251165 6.260238 5.467569 7.773747 6.120070 5.683729 6.235072 3.948554 3.445177 3.443820 2.182567 2.182707 1.095881 6.087720 5.953576 5.960535 8.293072 8.268673 8.095944 5.122995 6.771608 6.671952 6.144440 6.207967 4.588288 8.075288 8.125897 4.349643 4.347055 2.514857 2.514117 0.000000 0.6547063 0.4041529 0.3042595 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8432 LenP2D= 27698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.06D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.658645999334 -710.725639999245 -0.066993999911 -710.939799906493 -0.214159907249 -709.988237462317 0.951562444176 -710.935009672375 -0.946772210057 -711.044273277719 -0.109263605345 -711.045320233721 -0.001046956001 -711.045585117492 -0.000264883771 -711.045614412532 -0.000029295040 -711.045616740100 -0.000002327568 -711.045638149974 -0.000021409873 -711.045638710703 -0.000000560729 -711.045638522140 0.000000188563 -711.045638868519 -0.000000346379 -711.045638892403 -0.000000023884 -711.045638893284 -0.000000000881 -711.045638893397 -0.000000000113 -711.045638893404 -0.000000000007 -711.045638893 18 7.082361259576e+02 -3.952636231448e+03 1.385710318933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.36237263e-01 2.11408225e-01 2.69395379e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006178827 0.003224117 0.018379757 -0.022929897 -0.014860774 -0.062670436 0.001579068 0.003603541 0.000204232 0.000122335 0.003149826 0.004364825 -0.005526959 -0.004386403 0.008122519 0.005785320 -0.008838087 -0.007019819 -0.009440783 -0.007114421 -0.006132926 -0.001026842 0.005110289 0.004268324 0.003359326 0.002101389 -0.011669843 0.028608998 -0.000434180 0.054772690 -0.001297259 -0.010522179 -0.004415686 -0.003509419 0.000507799 -0.004115607 0.000968069 -0.000583466 0.003168610 -0.001993057 0.007815256 -0.006971834 0.007132103 0.001546517 0.008546487 0.005231992 0.008874441 -0.000331106 -0.004576081 -0.003309142 -0.013655083 -0.001498123 0.000506811 0.003711171 -0.003251284 0.001557484 0.003270371 -0.000301793 -0.000912854 0.006048313 -0.002822089 0.007139193 0.000120178 0.000952126 0.001410591 -0.000919207 0.004409730 0.000948991 -0.001947997 -0.002927305 -0.003493973 0.001579753 -0.004264852 0.005825798 -0.001491518 -0.001747027 -0.000541367 -0.000169850 -0.004594996 0.006180076 0.001029598 0.003573801 0.001566080 0.003484055 0.005427695 -0.007869103 0.010098495 -0.006997674 -0.000426660 -0.009847900 -0.001945490 -0.001851319 -0.002920427 0.001101361 -0.005159307 0.003599943 -0.000651131 0.003545469 -0.003599319 0.003798789 0.001064089 0.003246554 0.003072520 0.004625479 -0.000137318 0.062670436 0.010292997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.057794393472 -711.057821915285 -0.000027521813 -711.057821897691 0.000000017594 -711.057821984252 -0.000000086562 -711.057822035653 -0.000000051401 -711.057822042691 -0.000000007038 -711.057822043086 -0.000000000394 -711.057822043135 -0.000000000049 -711.057822043093 0.000000000042 -711.057822043 9 7.074289812830e+02 -3.918472875430e+03 1.369201360972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795401 -18.751758 -13.975375 -10.019646 -9.971036 -9.941720 -9.912738 -9.904914 -9.904471 -9.903846 -9.902549 -9.901141 -9.901109 -9.885684 -9.883066 -9.882098 -0.995251 -0.921271 -0.809543 -0.774309 -0.736526 -0.703818 -0.671408 -0.647406 -0.623726 -0.622717 -0.597844 -0.544525 -0.540556 -0.518609 -0.476581 -0.457445 -0.451615 -0.424187 -0.412465 -0.406710 -0.404961 -0.400534 -0.396594 -0.379410 -0.372068 -0.369347 -0.359646 -0.357981 -0.350964 -0.337908 -0.329934 -0.321207 -0.318798 -0.312891 -0.303069 -0.301558 -0.299245 -0.293378 -0.279153 -0.249338 -0.223825 -0.220266 -0.218051 -0.177408 -0.041986 -0.036826 -0.033052 0.051939 0.068600 0.084690 0.090538 0.095461 0.111125 0.115805 0.122757 0.124186 0.126504 0.133596 0.136219 0.141414 0.151069 0.156464 0.161216 0.168796 0.173851 0.175285 0.177318 0.180433 0.184445 0.189935 0.194016 0.199813 0.205001 0.210937 0.221905 0.231760 0.242356 0.247864 0.269377 0.272031 0.278761 0.280600 0.283560 0.295651 0.298482 0.308337 0.318514 0.321083 0.336432 0.350804 0.355462 0.365926 0.367321 0.369224 0.374427 0.382263 0.383066 0.389530 0.393570 0.399272 0.408068 0.418609 0.430029 0.436378 0.444313 0.456279 0.477859 0.482054 0.499646 0.504263 0.507028 0.516430 0.521347 0.535805 0.556309 0.565249 0.595730 0.608239 0.617450 0.631384 0.640627 0.662950 0.679432 0.702429 0.739903 0.744943 0.775057 0.806297 0.838555 0.841419 0.870435 0.888840 0.901253 0.921369 0.927994 0.936294 0.958240 0.961965 0.974765 1.001410 1.006159 1.024146 1.036625 1.052682 1.053945 1.079169 1.095771 1.114598 1.132056 1.137876 1.151921 1.168692 1.178816 1.193070 1.221269 1.233147 1.254592 1.271005 1.284504 1.309394 1.326710 1.371532 1.483152 1.522141 1.738645 1.799559 22.310447 22.429117 22.489171 22.541305 22.557973 22.624954 22.632530 22.636129 22.645276 22.660273 22.677113 22.680938 22.779903 31.481763 41.555898 41.572434 29.115043 29.116870 22.049188 15.956376 15.962553 15.958466 15.955711 15.955969 15.955889 15.956371 15.954904 15.954624 15.956352 15.955535 15.955728 15.955537 2.480728 2.782774 1.768977 1.497937 1.522456 1.543418 1.602637 1.679110 1.364625 1.348353 1.594426 1.467401 1.647027 1.468068 1.298649 1.025552 1.487798 1.337375 1.439694 1.318269 1.509491 1.550397 1.201689 1.247181 1.290909 1.249520 1.313207 1.418289 1.236075 1.211628 1.253015 1.245489 1.106666 1.177380 1.414794 1.364066 1.413778 1.359496 2.026810 2.314468 1.163191 1.228132 2.327318 1.701109 2.077687 1.433167 1.608817 2.359507 1.252022 1.115896 1.386929 1.297903 1.140469 1.164483 1.161614 1.173033 1.198008 1.123347 1.546284 1.235897 1.227847 1.132852 1.210425 1.023990 1.094402 1.217011 1.211031 1.354687 1.303934 1.770177 1.620099 1.306722 1.363154 1.350512 1.206178 1.421455 1.352277 1.394222 1.251841 1.701786 1.342853 1.449398 1.282806 1.439264 1.510880 1.300164 1.415461 1.288013 1.545202 1.915319 1.829944 1.844966 1.829460 1.518605 1.800249 2.303061 2.329772 1.823936 1.893594 1.956972 1.988953 1.966019 1.851033 2.420611 2.095795 1.889017 2.182424 2.022500 2.405745 2.245613 1.917442 2.454736 2.045755 1.809939 2.004613 2.056442 2.127374 2.265344 2.213677 2.824840 2.140271 2.060120 2.091576 2.114167 2.608635 2.427981 2.596769 2.423135 2.935702 2.828733 2.809797 2.888426 2.891392 2.949320 2.917796 2.924638 3.048623 2.863261 2.974722 3.004860 2.885491 3.012245 3.021940 2.864261 2.758009 2.729804 2.730142 2.718329 2.639971 2.623496 2.719668 2.713978 2.701109 2.701533 2.754812 2.695503 2.890370 2.637506 2.810537 3.001390 3.002682 2.878290 3.126887 3.070457 5.192304 5.361276 57.410178 57.407765 57.416848 57.409078 57.406353 57.401287 57.397106 57.372411 57.395104 57.392752 57.386842 57.394418 57.381905 80.072863 105.846269 105.840076 7.074289812830D+02 PT3432.400S Wed Mar 7 06:17:35 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.268220 -0.239812 -0.541866 0.361050 -0.260518 -0.629392 -0.740891 -0.729400 -0.748056 0.285306 0.511471 -0.392350 -0.429116 -0.245322 -0.227891 -0.251816 0.265546 0.215015 0.232171 0.231286 0.218028 0.265331 0.234712 0.232849 0.205310 0.256206 0.217039 0.247563 0.266400 0.270957 0.258457 0.237816 0.232856 0.227350 0.231934 0.00000 -9.94172 -9.91274 -9.90491 -9.90447 -9.90385 -9.90255 -9.90114 -9.90111 -9.88568 -9.88307 -9.88210 -0.99525 -0.92127 -0.80954 -0.77431 -0.73653 -0.70382 -0.67141 -0.64741 -0.62373 -0.62272 -0.59784 -0.54452 -0.54056 -0.51861 -0.47658 -0.45745 -0.45161 -0.42419 -0.41246 -0.40671 -0.40496 -0.40053 -0.39659 -0.37941 -0.37207 -0.36935 -0.35965 -0.35798 -0.35096 -0.33791 -0.32993 -0.32121 -0.31880 -0.31289 -0.30307 -0.30156 -0.29925 -0.29338 -0.27915 -0.24934 -0.22382 -0.22027 -0.21805 -0.17741 -0.04199 -0.03683 -0.03305 0.05194 0.06860 0.08469 0.09054 0.09546 0.11113 0.11580 0.12276 0.12419 0.12650 0.13360 0.13622 0.14141 0.15107 0.15646 0.16122 0.16880 0.17385 0.17528 0.17732 0.18043 0.18445 0.18994 0.19402 0.19981 0.20500 0.21094 0.22190 0.23176 0.24236 0.24786 0.26938 0.27203 0.27876 0.28060 0.28356 0.29565 0.29848 0.30834 0.31851 0.32108 0.33643 0.35080 0.35546 0.36593 0.36732 0.36922 0.37443 0.38226 0.38307 0.38953 0.39357 0.39927 0.40807 0.41861 0.43003 0.43638 0.44431 0.45628 0.47786 0.48205 0.49965 0.50426 0.50703 0.51643 0.52135 0.53580 0.55631 0.56525 0.59573 0.60824 0.61745 0.63138 0.64063 0.66295 0.67943 0.70243 0.73990 0.74494 0.77506 0.80630 0.83856 0.84142 0.87043 0.88884 0.90125 0.92137 0.92799 0.93629 0.95824 0.96197 0.97477 1.00141 1.00616 1.02415 1.03663 1.05268 1.05394 1.07917 1.09577 1.11460 1.13206 1.13788 1.15192 1.16869 1.17882 1.19307 1.22127 1.23315 1.25459 1.27100 1.28450 1.30939 1.32671 1.37153 1.48315 1.52214 1.73865 1.79956 22.31045 22.42912 22.48917 22.54130 22.55797 22.62495 22.63253 22.63613 22.64528 22.66027 22.67711 22.68094 22.77990 31.48176 41.55590 41.57243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13243 0.85921 0.95151 0.91321 1.18379 1.02911 1.19512 0.41564 0.21429 0.38815 1.13251 0.85917 0.97196 0.86040 1.09448 1.24276 1.04431 0.36006 0.44205 0.26761 1.15927 0.83121 0.82864 0.77088 1.09761 0.90865 1.08072 0.39530 0.17679 0.32833 1.17463 0.81392 0.75724 0.44511 0.81555 0.73330 0.90576 0.00845 0.02121 -0.00380 1.17438 0.81403 0.73283 0.60823 0.84814 0.80595 0.93317 0.06338 0.04648 0.20746 1.17430 0.81409 0.72294 0.69925 0.86906 0.88394 0.91445 0.13519 0.18021 0.20981 1.17423 0.81430 0.72505 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0.21466 0.51517 0.24444 0.51654 0.25572 0.51624 0.25727 0.51636 0.26056 0.51606 0.25663 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.282460 -0.275294 -0.577401 0.328629 -0.234051 -0.603250 -0.708845 -0.704886 -0.714154 0.300333 0.510972 -0.405492 -0.399076 -0.234433 -0.228278 -0.246192 0.259694 0.210044 0.226017 0.225483 0.209698 0.264485 0.234989 0.228902 0.201660 0.258640 0.207570 0.240210 0.271304 0.290154 0.240398 0.227748 0.226497 0.223082 0.227302 0.00000 3.32695289e-01 3.38113345e-01 3.04325920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8456 0.8594 0.7735 1.4325 -97.6134 -84.6139 -96.7390 -5.7851 1.7991 -1.7639 -4.6246 8.3749 -3.7502 -5.7851 1.7991 -1.7639 0.3710 -35.3446 15.4297 16.7919 31.5482 27.0188 16.0433 2.6404 0.8494 -8.6561 -3015.0700 -1494.3195 -619.7292 22.7687 185.5088 12.0431 -11.9402 128.2095 -17.8137 -738.7298 -605.7128 -387.2820 2.8331 60.9243 1.2901 0 -711.057822 2.832E-9 2.219E-5 -3.4382926,6.2265014,-2.7882088,-4.3010797,1.3375506,-1.3114493 C01 [X(C13H19N1O2)] 0.3326953 0.3381133 0.3043259 @ -0.000010387 -0.000108043 -0.000083161 0.000002235 -0.000007837 -0.000004589 -0.000001314 -0.000003878 -0.000002399 0.000006927 0.000030112 0.000005524 -0.000056310 0.000012017 0.000002081 0.000027681 -0.000001797 -0.000021045 0.000023341 -0.000005322 0.000009978 -0.000002962 -0.000004959 -0.000005138 -0.000004187 0.000004574 0.000006027 -0.000004039 0.000108585 0.000110367 -0.000003496 0.000000826 0.000002554 -0.000005859 0.000002461 0.000008074 -0.000008553 -0.000021662 -0.000005234 -0.000010758 -0.000003413 -0.000007698 0.000007313 0.000008787 -0.000007268 0.000011248 0.000001988 0.000003321 0.000013730 -0.000005956 -0.000005231 -0.000008794 -0.000003097 0.000000370 0.000004187 -0.000008104 -0.000002654 -0.000001481 0.000001627 0.000001386 -0.000003124 0.000003721 0.000000987 0.000001080 -0.000001224 -0.000000889 0.000007840 -0.000003035 0.000002960 0.000006583 -0.000001761 0.000004235 0.000004394 0.000005293 0.000008905 -0.000002163 -0.000000465 0.000000448 0.000001502 0.000001854 0.000007084 -0.000003574 -0.000001852 0.000002717 0.000008045 0.000000826 -0.000006180 -0.000012037 0.000005974 -0.000002827 0.000001594 0.000003287 -0.000010201 0.000004918 -0.000005477 -0.000005058 0.000003007 0.000001309 -0.000004776 0.000002573 -0.000003553 -0.000001403 0.000000839 -0.000001803 -0.000001267 202.1445999999999 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,6,11,5,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,15.1/rA:35OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s4;s1s2s5;s6;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000262751 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,6,11,5,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,15.1/rA:35OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s4;s1s2s5;s6;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12329.inp" -scrdir="/scratch/" chk=000262751-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 000262751 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000258 0.000063 0.090605 0.029221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.513278e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.7847127500 198 460 198 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,6,11,5,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,15.1/rA:35OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s4;s1s2s5;s6;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348817 0.000000 3.444268 2.872857 0.000000 1.536238 2.933806 4.777799 0.000000 2.405984 2.454081 1.471552 3.872965 0.000000 3.416817 3.131107 2.555146 4.767157 1.577767 0.000000 2.502012 3.101655 4.938930 1.540980 4.463919 5.601364 0.000000 2.383943 4.371831 5.742355 1.537345 4.736645 5.624963 2.549883 0.000000 2.510065 3.079653 5.485456 1.541081 4.462552 4.911628 2.567945 2.547127 0.000000 1.378178 1.257761 2.410193 2.543927 1.534067 2.542076 3.084722 3.712403 3.079571 0.000000 3.477285 3.786967 3.908267 4.636792 2.601499 1.519352 5.807254 5.247309 4.536883 3.097372 0.000000 3.787291 3.833206 4.836658 4.543842 3.548733 2.557365 5.779817 5.247976 3.975459 3.479156 1.418942 0.000000 4.030212 4.942065 4.653902 5.207323 3.342165 2.554044 6.493656 5.428712 5.288591 4.019360 1.419873 2.438181 0.000000 4.549856 4.996406 6.134471 5.040161 4.761906 3.858887 6.436460 5.436989 4.296494 4.588692 2.463817 1.413512 2.819609 0.000000 4.752245 5.890519 5.989761 5.644622 4.608303 3.856294 7.083450 5.609562 5.534610 5.009835 2.464510 2.821064 1.412353 2.443595 0.000000 4.985801 5.918223 6.629398 5.571254 5.201435 4.371696 7.060607 5.615742 5.088868 5.253998 2.852683 2.451000 2.449894 1.414148 1.414846 0.000000 2.402104 3.311541 2.112899 3.933688 1.103352 2.199076 4.642927 4.446676 4.744683 2.153525 2.810355 3.929264 3.063366 4.935412 4.275046 5.082025 0.000000 4.306184 4.090339 2.733119 5.741644 2.165428 1.107971 6.530325 6.495928 5.990060 3.470165 2.169421 3.381214 2.754452 4.573475 4.130678 4.877778 2.527071 0.000000 3.870384 2.859348 2.780287 5.040628 2.179800 1.106384 5.729397 6.117809 4.967610 2.744102 2.175334 2.681087 3.450303 4.084599 4.626968 4.884346 3.088299 1.786486 0.000000 2.703062 3.570649 4.756035 2.188064 4.459883 5.802984 1.104238 2.785262 3.521441 3.327908 6.142556 6.350150 6.697759 7.064168 7.376380 7.549140 4.474054 6.609991 6.053135 0.000000 3.461589 4.042162 6.038657 2.172660 5.543878 6.615181 1.105578 2.803402 2.850977 4.130241 6.701952 6.526150 7.360035 7.031674 7.811030 7.660814 5.698815 7.576701 6.708514 1.790367 0.000000 2.811646 2.477776 4.581127 2.193107 4.300076 5.371043 1.101283 3.510196 2.796856 2.876480 5.769313 5.694455 6.656816 6.514118 7.369843 7.309470 4.726627 6.310025 5.301335 1.795270 1.793028 0.000000 2.606032 4.712760 5.940678 2.184262 4.742448 5.385830 3.507558 1.103434 2.772878 3.922099 4.741750 4.719552 4.729597 4.700119 4.707911 4.694815 4.357949 6.219125 5.974090 3.784406 3.822530 4.352135 0.000000 2.602903 4.726255 5.599926 2.185230 4.746521 5.839401 2.777300 1.103487 3.506279 3.928124 5.627798 5.879757 5.682031 6.174172 5.983138 6.224971 4.283417 6.590431 6.435451 2.555870 3.130322 3.788285 1.790292 0.000000 3.379283 5.109026 6.734672 2.177031 5.773486 6.631354 2.827857 1.104881 2.824170 4.632691 6.200330 6.033504 6.404017 6.086126 6.451989 6.297498 5.539152 7.542756 7.046757 3.173041 2.630194 3.835939 1.794359 1.793878 0.000000 2.838778 2.469334 5.191092 2.193471 4.328943 4.682975 2.780335 3.508529 1.101179 2.896473 4.525447 3.885883 5.523673 4.443076 5.930222 5.459722 4.856089 5.784891 4.501244 3.787546 3.156566 2.556254 3.793346 4.353304 3.823454 0.000000 3.464754 4.042787 6.523014 2.171585 5.544789 6.012939 2.868635 2.780626 1.105716 4.133243 5.571491 4.904776 6.251245 5.019620 6.342561 5.770362 5.781566 7.091868 6.044253 3.874420 2.709078 3.211512 3.097152 3.805047 2.604459 1.793405 0.000000 2.696077 3.503999 5.647900 2.186699 4.424136 4.586319 3.518900 2.797262 1.104106 3.287591 3.897387 3.203855 4.534711 3.290229 4.597110 4.034320 4.624214 5.640187 4.736818 4.350915 3.869467 3.786906 2.567502 3.792260 3.194151 1.795664 1.791472 0.000000 4.294286 3.862601 1.023393 5.700993 2.114473 2.844423 5.906764 6.551255 6.426195 3.349811 4.244583 5.340431 4.814509 6.625307 6.207124 6.998543 2.477903 2.601339 3.162797 5.645309 7.009674 5.587558 6.671367 6.331215 7.580614 6.161358 7.479883 6.503101 0.000000 3.812860 2.547133 1.025437 4.957985 2.098740 2.898584 4.950121 6.123241 5.494254 2.571139 4.298981 5.001888 5.267055 6.364909 6.574545 7.049622 2.984861 3.200276 2.715732 4.892402 6.009532 4.376198 6.403775 6.090356 7.037566 5.006050 6.500697 5.758464 1.713852 0.000000 3.931741 3.351402 4.782011 4.538988 3.681615 2.759320 5.586539 5.507495 3.787615 3.372088 2.177253 1.097218 3.433246 2.178284 3.918279 3.443474 4.319718 3.682245 2.443231 6.259179 6.304765 5.314032 5.160433 6.198324 6.219954 3.406432 4.698313 3.215790 5.381424 4.718792 0.000000 4.346660 5.348430 4.451614 5.673544 3.324508 2.756172 6.847817 5.817222 6.005351 4.316136 2.180012 3.434501 1.097750 3.917321 2.175407 3.441759 2.813060 2.591503 3.791920 6.880546 7.775706 7.034407 5.182547 5.867381 6.853804 6.252871 6.991941 5.359537 4.413667 5.210978 4.342184 0.000000 5.173254 5.427542 6.936062 5.393105 5.606385 4.733423 6.744638 5.828750 4.370285 5.221056 3.453039 2.177338 3.915784 1.096216 3.438728 2.179862 5.871967 5.508906 4.773501 7.497967 7.209265 6.784596 5.134168 6.691393 6.316094 4.457442 4.914552 3.372423 7.497000 7.052030 2.504461 5.013479 0.000000 5.485817 6.838504 6.707263 6.367830 5.372910 4.730154 7.811626 6.110157 6.381959 5.868581 3.454236 3.917176 2.177263 3.438285 1.096130 2.180003 4.863575 4.847849 5.585572 8.013069 8.515636 8.193962 5.144081 6.372631 6.929329 6.876966 7.131870 5.448879 6.831028 7.386296 5.014391 2.501614 4.346766 0.000000 5.841643 6.879213 7.701082 6.251165 6.260237 5.467568 7.773746 6.120069 5.683729 6.235071 3.948554 3.445176 3.443819 2.182567 2.182708 1.095880 6.087719 5.953576 5.960535 8.293071 8.268673 8.095943 5.122994 6.771607 6.671952 6.144440 6.207967 4.588287 8.075288 8.125897 4.349642 4.347054 2.514857 2.514117 0.000000 C13H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,6,11,5,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,15.1/rA:35OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s4;s1s2s5;s6;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6547063 0.4041529 0.3042595 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= 9045 NPrTT= 45543 LenC2= 8432 LenP2D= 27698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.06D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.678564908011 -710.701633936119 -0.023069028108 -710.897468290300 -0.195834354181 -710.181328251493 0.716140038806 -710.992544517221 -0.811216265727 -711.055360042449 -0.062815525229 -711.057457619938 -0.002097577489 -711.057636837383 -0.000179217444 -711.057657288805 -0.000020451422 -711.057778482488 -0.000121193683 -711.057777428471 0.000001054017 -711.057779020033 -0.000001591563 -711.057779010834 0.000000009199 -711.057779108477 -0.000000097643 -711.057779111279 -0.000000002802 -711.057779111354 -0.000000000075 -711.057779111396 -0.000000000042 -711.057779111 17 7.074291702777e+02 -3.918473050892e+03 1.369201388753e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024977. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 2.17D+02 5.21D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 4.82D+01 1.84D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 1.07D-01 3.05D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 2.02D-05 4.54D-04. 55 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 2.45D-09 5.55D-06. 3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 2.50D-13 2.90D-08. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 2.15D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 480 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.693 -16.681 166.396 -13.069 -4.442 134.893 212.107 -42.551 290.052 -43.383 -7.113 278.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2415.600S Wed Mar 7 06:28:40 2018 -18.79539 -18.75175 -13.97535 -10.01964 -9.97102 -9.94171 -9.91276 -9.90492 -9.90448 -9.90385 -9.90257 -9.90115 -9.90111 -9.88568 -9.88306 -9.88209 -0.99524 -0.92127 -0.80953 -0.77431 -0.73652 -0.70382 -0.67142 -0.64741 -0.62372 -0.62271 -0.59784 -0.54453 -0.54056 -0.51861 -0.47658 -0.45744 -0.45161 -0.42418 -0.41246 -0.40671 -0.40496 -0.40053 -0.39659 -0.37941 -0.37207 -0.36935 -0.35965 -0.35798 -0.35096 -0.33790 -0.32993 -0.32121 -0.31880 -0.31290 -0.30307 -0.30156 -0.29925 -0.29338 -0.27915 -0.24934 -0.22383 -0.22027 -0.21805 -0.17740 -0.04198 -0.03683 -0.03305 0.05194 0.06861 0.08469 0.09054 0.09547 0.11113 0.11581 0.12276 0.12419 0.12650 0.13359 0.13622 0.14142 0.15107 0.15647 0.16121 0.16881 0.17385 0.17529 0.17732 0.18044 0.18444 0.18994 0.19402 0.19982 0.20500 0.21093 0.22190 0.23177 0.24236 0.24788 0.26938 0.27203 0.27877 0.28060 0.28356 0.29560 0.29848 0.30833 0.31850 0.32110 0.33642 0.35081 0.35546 0.36591 0.36733 0.36922 0.37445 0.38227 0.38305 0.38955 0.39356 0.39926 0.40805 0.41862 0.43003 0.43638 0.44433 0.45626 0.47786 0.48206 0.49964 0.50427 0.50704 0.51646 0.52140 0.53579 0.55631 0.56526 0.59571 0.60825 0.61746 0.63138 0.64057 0.66284 0.67938 0.70242 0.73988 0.74494 0.77504 0.80631 0.83856 0.84142 0.87048 0.88884 0.90124 0.92137 0.92799 0.93630 0.95825 0.96196 0.97477 1.00140 1.00617 1.02414 1.03658 1.05268 1.05394 1.07918 1.09577 1.11461 1.13206 1.13788 1.15193 1.16870 1.17882 1.19308 1.22127 1.23313 1.25462 1.27100 1.28450 1.30940 1.32670 1.37154 1.48316 1.52214 1.73863 1.79953 22.31044 22.42912 22.48918 22.54130 22.55796 22.62496 22.63253 22.63614 22.64528 22.66028 22.67711 22.68093 22.77989 31.48178 41.55591 41.57244 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.282521 -0.275360 -0.577517 0.328668 -0.233533 -0.603488 -0.708865 -0.704848 -0.714106 0.300332 0.510756 -0.405361 -0.399007 -0.234350 -0.228239 -0.246187 0.259623 0.210062 0.226054 0.225484 0.209689 0.264477 0.234983 0.228903 0.201652 0.258605 0.207557 0.240172 0.271288 0.290136 0.240379 0.227742 0.226444 0.223067 0.227310 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.282521 -0.275360 -0.016094 0.328668 0.026090 -0.167372 -0.009216 -0.039309 -0.007772 0.300332 0.510756 -0.164982 -0.171265 -0.007906 -0.005171 -0.018877 0.00000 2.91279287e-01 -3.48957103e-01 -3.33418260e-01 1.43693422e+02 -1.66805071e+01 1.66395541e+02 -1.30688480e+01 -4.44221798e+00 1.34893498e+02 -13.0889 -12.1468 -0.0006 -0.0004 0.0003 5.5620 11.4220 28.7091 46.2972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.8514 28.6703 46.2459 67.4340 85.3249 117.4536 139.1937 170.6568 178.9690 230.7339 239.2794 246.2375 254.1691 288.9406 298.5533 306.3660 340.1815 347.4194 362.3483 403.7739 407.2849 445.0666 465.2479 502.5451 573.1316 600.1682 617.8870 657.2303 703.3999 705.5897 719.9924 756.4070 803.6148 818.5574 840.5138 852.5690 912.7071 917.9120 923.8465 947.9648 955.4060 974.3885 985.0901 989.7320 994.0007 1026.9463 1028.8711 1035.8666 1075.4581 1094.3066 1127.0262 1135.0585 1171.0914 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2.1947 6.1374 1.7631 1.0604 1.0363 1.0357 1.0365 1.0930 1.0955 1.0991 1.0991 1.0990 1.1006 1.0873 1.1004 1.0900 1.0959 1.0909 1.0959 1.1014 1.0443 1.0985 0.0002 0.0018 0.0050 0.0111 0.0169 0.0311 0.0375 0.0743 0.0202 0.0586 0.0413 0.0415 0.0601 0.1112 0.1717 0.2008 0.1781 0.1744 0.1932 0.2698 0.2587 0.3691 0.3638 0.3977 0.3807 0.5963 1.4164 0.7854 0.6444 1.1229 1.4733 0.6852 1.2761 1.5663 1.5354 0.5386 0.7402 0.7895 0.8212 0.9523 0.6476 0.7781 1.9488 3.3863 0.8810 1.3615 0.8884 0.8959 1.0626 1.5329 2.1114 1.0142 0.8679 1.2154 0.9380 1.8326 2.3929 2.8095 2.9285 1.3674 1.2573 1.2828 1.3804 2.2548 1.8369 2.7001 1.4073 2.5980 1.2921 1.4170 1.3361 1.3491 1.3483 1.3595 2.9879 1.4037 8.7150 3.2939 9.4141 2.7988 5.5627 5.4564 5.4564 5.4801 5.9546 6.0408 6.1515 6.1609 6.2065 6.2301 6.2008 6.2835 6.2368 6.2729 6.3000 6.3735 6.4827 7.3628 8.3643 1.3454 0.1180 0.0779 3.6724 0.8534 1.1236 3.7178 2.2084 0.1215 9.3609 3.3068 10.1711 33.4669 18.2342 7.7941 7.9375 0.1313 3.6283 4.5097 0.0622 2.1488 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