Gaussian 09 GINC-KIMIK2030 CBGUSER 000224175 EM64L-G09RevD.01 2-Dec-2017 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 216.15129999999988 0 1 AuxInfo=1/0/N:11,12,17,6,7,15,14,9,5,16,8,13,10,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s8;s1s8;s6;s7;s4s9;s10;s13s14;s2s4;s16;s5;s5;s6;s6;s7;s7;s9;s11;s11;s11;s12;s12;s12;s14;s15;s4;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31720.inp" -scrdir="/scratch/" chk=000224175.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 000224175 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 15 16 17 17 17 10 34 16 5 6 7 13 16 33 8 18 19 11 20 21 12 22 23 9 10 13 24 14 25 26 27 28 29 30 15 15 31 32 17 35 36 37 1.3826 0.9869 1.2155 1.5013 1.503 1.5018 1.4344 1.4092 1.0212 1.5071 1.117 1.116 1.5294 1.111 1.1144 1.5295 1.1114 1.1139 1.3923 1.4149 1.4137 1.0933 1.397 1.098 1.0958 1.0948 1.0982 1.0962 1.0945 1.403 1.397 1.0867 1.0965 1.5052 1.0976 1.1036 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 5 5 6 13 13 16 3 3 3 8 8 18 3 3 3 11 11 20 3 3 3 12 12 22 5 5 9 8 8 13 1 1 8 6 6 6 25 25 26 7 7 7 28 28 29 4 4 9 10 10 15 13 13 14 2 2 4 16 16 16 35 35 36 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 34 6 7 7 16 33 33 8 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 9 10 10 13 24 24 8 14 14 25 26 27 26 27 27 28 29 30 29 30 30 9 15 15 15 31 31 14 32 32 4 17 17 35 36 37 36 37 37 111.4473 110.4768 110.6988 111.3039 125.9897 115.1989 118.8113 110.9769 108.5199 112.9988 107.9891 110.0031 106.1063 110.1377 112.8021 107.9854 110.2502 109.0253 106.4896 110.1728 112.8323 107.973 110.1747 109.008 106.5293 122.0886 120.0012 117.8906 120.591 118.3189 121.0857 115.6132 122.252 122.1349 110.8338 112.0676 110.9045 107.0051 107.9163 107.9243 110.842 112.0191 111.0236 106.9287 107.9662 107.867 116.9774 122.5491 120.4735 119.3244 120.8968 119.7788 119.5852 120.5966 119.8182 122.7921 123.517 113.6909 112.5606 109.5462 112.6042 106.7956 108.2066 106.808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 16 16 33 33 13 13 33 33 3 3 18 18 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 10 10 5 5 9 9 8 8 24 24 1 1 8 8 4 4 9 9 10 10 31 31 2 2 2 4 4 4 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 16 16 16 16 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 8 14 8 18 19 8 18 19 11 20 21 11 20 21 12 22 23 12 22 23 9 15 9 15 2 17 2 17 9 10 9 10 9 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 24 13 24 1 14 1 14 4 15 4 15 15 31 15 31 14 32 14 32 13 32 13 32 35 36 37 35 36 37 -179.2392 0.8069 -71.9743 169.5196 52.1313 164.2684 45.7623 -71.626 163.3357 -73.0176 44.3826 -73.2569 50.3899 167.7901 -73.7662 49.8302 167.289 162.9531 -73.4504 44.0083 -179.5996 0.3865 0.5209 -179.4931 -0.0167 179.9747 179.8589 -0.1497 -37.2733 144.3715 81.5531 -96.8021 -163.0676 18.5772 -51.105 68.362 -170.9522 -176.223 -56.756 63.9299 67.2105 -173.3225 -52.6366 -51.3699 67.9736 -171.3639 -176.4978 -57.1543 63.5082 66.9408 -173.7157 -53.0532 -178.5739 2.1856 -0.1855 -179.4261 -1.5102 178.4437 -179.9335 0.0204 -179.7545 0.2592 -0.5352 179.4784 -179.9743 0.0173 0.0748 -179.9336 179.8542 -0.1506 -0.1602 179.8349 -0.004 -179.9992 -179.9957 0.0091 118.4687 -0.1863 -118.8843 -61.5226 179.8224 61.1243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9079 LenP2D= 29171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.56D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00257 0.00357 0.00376 0.00449 0.00511 0.00648 0.01228 0.01402 0.01482 0.01566 0.01706 0.01761 0.01952 0.01960 0.01994 0.02035 0.02052 0.02087 0.02119 0.02136 0.03633 0.04218 0.04401 0.04875 0.05342 0.05384 0.05470 0.05508 0.05609 0.05655 0.06290 0.07168 0.07488 0.09214 0.09453 0.10193 0.12827 0.12891 0.13388 0.14807 0.14990 0.15946 0.16000 0.16000 0.16000 0.16000 0.16004 0.16011 0.16031 0.16066 0.16143 0.16322 0.16421 0.18680 0.19410 0.21644 0.22139 0.22363 0.23189 0.23491 0.23979 0.24571 0.24681 0.25007 0.25208 0.26053 0.29487 0.29624 0.30278 0.31541 0.31877 0.32000 0.32044 0.32161 0.32189 0.32319 0.32498 0.32839 0.33233 0.33326 0.33684 0.33887 0.33906 0.33969 0.33998 0.34193 0.34248 0.34304 0.34427 0.34964 0.35377 0.35900 0.40029 0.40951 0.42018 0.43416 0.44124 0.44154 0.45605 0.47408 0.49398 0.50172 0.52277 0.86346 RFO step: Lambda=-1.63465491D-07. 1 2 3 0.00144190 0.00000139 0.00000000 0.00000075 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.67312 1.86906 2.39543 2.80758 2.81807 2.81275 2.69892 2.63526 1.93298 2.88183 2.09170 2.10793 2.91028 2.11591 2.08911 2.91145 2.11600 2.08774 2.66056 2.68310 2.68195 2.07532 2.66864 2.08727 2.08816 2.08987 2.08637 2.08836 2.09033 2.67998 2.66529 2.07546 2.06135 2.89314 2.09006 2.07745 2.09007 1.92681 1.94248 1.95913 1.97356 2.24886 2.00580 2.02852 1.97439 1.89087 1.95723 1.89201 1.90071 1.84293 1.97745 1.93892 1.87072 1.91759 1.89491 1.85936 1.97080 1.94200 1.88167 1.91609 1.89274 1.85596 2.12021 2.10288 2.05975 2.12610 2.03349 2.12359 2.03806 2.13844 2.10667 1.92430 1.96003 1.92421 1.88339 1.89341 1.87648 1.92276 1.95511 1.92742 1.88284 1.89712 1.87679 2.04765 2.14885 2.08668 2.10997 2.09487 2.07834 2.07715 2.08863 2.11740 2.16002 2.13904 1.98412 1.94268 1.89361 1.94489 1.89703 1.88710 1.89756 -3.11167 0.03549 -1.35105 2.83402 0.80698 2.70021 0.60210 -1.42494 2.76628 -1.34842 0.67635 -1.29280 0.87569 2.90045 -1.33093 0.83293 2.86171 2.73691 -1.38241 0.64636 3.13872 -0.00350 -0.00851 3.13246 -0.00631 3.13361 3.14099 -0.00228 -0.39304 2.77759 1.70442 -1.40813 -2.58183 0.58880 -1.02249 1.07843 -3.11266 3.08065 -1.10162 0.99048 1.05356 -3.12870 -1.03661 -1.02891 1.06701 -3.12475 3.07623 -1.11103 0.98039 1.05526 -3.13201 -1.04058 -3.11702 0.02935 -0.00378 -3.14059 -0.01361 3.12252 -3.12715 0.00898 3.13745 -0.00354 -0.00917 3.13302 3.12885 -0.01020 -0.00697 3.13717 -3.13527 0.00591 0.00569 -3.13632 -0.00053 3.14148 3.13854 -0.00263 2.07222 -0.01434 -2.10290 -1.06773 3.12890 1.04034 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00009 -0.00005 0.00005 -0.00003 -0.00002 0.00000 0.00004 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00010 -0.00002 -0.00005 -0.00001 -0.00005 0.00002 0.00003 -0.00004 0.00001 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-0.00063 -0.00069 0.00176 0.00168 0.00170 0.00107 0.00099 0.00101 -0.00139 -0.00085 -0.00091 -0.00050 0.00004 -0.00001 0.00030 0.00027 0.00018 0.00015 -0.00019 -0.00040 -0.00008 -0.00028 0.00183 0.00178 0.00221 0.00215 0.00215 0.00209 0.00042 0.00049 0.00045 0.00059 0.00066 0.00062 0.00046 0.00053 0.00049 0.00104 0.00124 0.00116 0.00067 0.00087 0.00080 0.00047 0.00067 0.00059 -0.00011 -0.00046 -0.00006 -0.00041 -0.00001 0.00013 -0.00007 0.00007 -0.00001 0.00002 0.00035 0.00038 0.00011 0.00013 -0.00004 -0.00002 0.00005 -0.00004 0.00002 -0.00007 -0.00001 0.00008 -0.00002 0.00007 -0.00270 -0.00260 -0.00279 -0.00250 -0.00239 -0.00259 2.67314 1.86909 2.39549 2.80772 2.81820 2.81301 2.69874 2.63528 1.93298 2.88180 2.09162 2.10797 2.91024 2.11590 2.08912 2.91143 2.11600 2.08773 2.66041 2.68310 2.68206 2.07533 2.66846 2.08726 2.08813 2.08985 2.08635 2.08829 2.09031 2.67994 2.66535 2.07547 2.06133 2.89323 2.09004 2.07739 2.09004 1.92667 1.94212 1.95915 1.97305 2.24890 2.00592 2.02835 1.97441 1.89117 1.95703 1.89198 1.90063 1.84293 1.97736 1.93881 1.87074 1.91763 1.89499 1.85941 1.97092 1.94202 1.88128 1.91641 1.89250 1.85609 2.12041 2.10269 2.05974 2.12616 2.03353 2.12349 2.03790 2.13859 2.10667 1.92426 1.96009 1.92416 1.88344 1.89343 1.87644 1.92270 1.95533 1.92729 1.88292 1.89712 1.87668 2.04760 2.14899 2.08660 2.11001 2.09496 2.07821 2.07715 2.08881 2.11723 2.16005 2.13903 1.98410 1.94235 1.89364 1.94481 1.89709 1.88724 1.89774 -3.11268 0.03433 -1.35246 2.83243 0.80532 2.69977 0.60147 -1.42563 2.76804 -1.34674 0.67804 -1.29173 0.87668 2.90146 -1.33233 0.83208 2.86080 2.73641 -1.38237 0.64635 3.13902 -0.00323 -0.00833 3.13261 -0.00650 3.13321 3.14091 -0.00256 -0.39121 2.77937 1.70662 -1.40598 -2.57969 0.59089 -1.02207 1.07893 -3.11221 3.08123 -1.10095 0.99110 1.05401 -3.12817 -1.03612 -1.02787 1.06825 -3.12359 3.07691 -1.11016 0.98119 1.05573 -3.13134 -1.03999 -3.11713 0.02889 -0.00384 -3.14100 -0.01363 3.12265 -3.12722 0.00906 3.13744 -0.00352 -0.00882 3.13341 3.12896 -0.01007 -0.00701 3.13715 -3.13522 0.00588 0.00570 -3.13639 -0.00054 3.14156 3.13852 -0.00257 2.06952 -0.01694 -2.10569 -1.07022 3.12651 1.03775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000020 0.005993 0.001442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.891117e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 15 16 17 17 17 10 34 16 5 6 7 13 16 33 8 18 19 11 20 21 12 22 23 9 10 13 24 14 25 26 27 28 29 30 15 15 31 32 17 35 36 37 1.4146 0.9891 1.2676 1.4857 1.4913 1.4884 1.4282 1.3945 1.0229 1.525 1.1069 1.1155 1.5401 1.1197 1.1055 1.5407 1.1197 1.1048 1.4079 1.4198 1.4192 1.0982 1.4122 1.1045 1.105 1.1059 1.1041 1.1051 1.1062 1.4182 1.4104 1.0983 1.0908 1.531 1.106 1.0993 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 5 5 6 13 13 16 3 3 3 8 8 18 3 3 3 11 11 20 3 3 3 12 12 22 5 5 9 8 8 13 1 1 8 6 6 6 25 25 26 7 7 7 28 28 29 4 4 9 10 10 15 13 13 14 2 2 4 16 16 16 35 35 36 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 34 6 7 7 16 33 33 8 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 9 10 10 13 24 24 8 14 14 25 26 27 26 27 27 28 29 30 29 30 30 9 15 15 15 31 31 14 32 32 4 17 17 35 36 37 36 37 37 110.398 111.296 112.2496 113.0768 128.8499 114.9239 116.2254 113.124 108.3389 112.141 108.4039 108.9027 105.592 113.2994 111.0918 107.1841 109.8696 108.5705 106.5334 112.9183 111.2684 107.8118 109.7837 108.446 106.3386 121.4792 120.4859 118.0147 121.8166 116.5102 121.6727 116.7725 122.5233 120.7034 110.2541 112.3012 110.2492 107.9102 108.4845 107.5142 110.1663 112.0195 110.4331 107.879 108.6969 107.5319 117.3218 123.12 119.5582 120.8926 120.0271 119.0802 119.0121 119.6696 121.3183 123.7602 122.5582 113.6816 111.3073 108.496 111.4337 108.6916 108.1226 108.7224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 16 16 33 33 13 13 33 33 3 3 18 18 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 10 10 5 5 9 9 8 8 24 24 1 1 8 8 4 4 9 9 10 10 31 31 2 2 2 4 4 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 16 16 16 16 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 8 14 8 18 19 8 18 19 11 20 21 11 20 21 12 22 23 12 22 23 9 15 9 15 2 17 2 17 9 10 9 10 9 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 24 13 24 1 14 1 14 4 15 4 15 15 31 15 31 14 32 14 32 13 32 13 32 35 36 37 35 36 -178.2855 2.0333 -77.4096 162.3776 46.2366 154.7107 34.498 -81.6431 158.496 -77.2588 38.7517 -74.072 50.1732 166.1838 -76.2568 47.7236 163.9637 156.8133 -79.2063 37.0338 179.8355 -0.2003 -0.4875 179.4767 -0.3613 179.5427 179.9652 -0.1307 -22.5196 159.1443 97.656 -80.6801 -147.9281 33.7358 -58.5844 61.7896 -178.3422 176.508 -63.1179 56.7503 60.3644 -179.2615 -59.3933 -58.9523 61.1351 -179.035 176.2551 -63.6575 56.1724 60.4617 -179.4509 -59.621 -178.5922 1.6818 -0.2164 -179.9424 -0.78 178.9074 -179.1726 0.5148 179.7626 -0.2029 -0.5255 179.509 179.2698 -0.5844 -0.3992 179.7466 -179.6376 0.3389 0.3258 -179.6977 -0.0304 179.9935 179.8252 -0.1509 118.7292 -0.8217 -120.4873 -61.1762 179.2729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 216.15129999999988 AuxInfo=1/0/N:11,12,17,6,7,15,14,9,5,16,8,13,10,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s8;s1s8;s6;s7;s4s9;s10;s13s14;s2s4;s16;s5;s5;s6;s6;s7;s7;s9;s11;s11;s11;s12;s12;s12;s14;s15;s4;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.492653 0.000000 4.097579 7.147501 0.000000 5.587096 2.306286 5.122922 0.000000 2.766993 6.735013 1.501332 4.964423 0.000000 4.324587 7.303278 1.503002 5.447215 2.468155 0.000000 5.091213 8.546452 1.501812 6.445687 2.470490 2.480851 0.000000 2.367450 5.287765 2.479017 3.718056 1.507138 3.053586 3.791248 0.000000 3.637801 4.307450 2.911520 2.428089 2.537638 3.468569 4.276445 1.392344 0.000000 1.382604 5.188887 3.719235 4.206987 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AuxInfo=1/0/N:11,12,17,6,7,15,14,9,5,16,8,13,10,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s8;s1s8;s6;s7;s4s9;s10;s13s14;s2s4;s16;s5;s5;s6;s6;s7;s7;s9;s11;s11;s11;s12;s12;s12;s14;s15;s4;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.680986 0.000000 4.254001 7.232289 0.000000 5.662423 2.348661 5.090161 0.000000 2.831209 6.861250 1.485709 4.988460 0.000000 4.704956 7.435942 1.491258 5.386797 2.457746 0.000000 5.214855 8.556029 1.488443 6.351535 2.469301 2.485833 0.000000 2.413771 5.411085 2.512475 3.743379 1.524997 3.153558 3.790980 0.000000 3.697054 4.391213 2.892066 2.432008 2.559328 3.431918 4.222197 1.407908 0.000000 1.414555 5.346743 3.806639 4.249817 2.557053 4.272902 5.009788 1.419835 2.424044 0.000000 6.151294 7.720239 2.532273 5.583974 3.811802 1.540054 3.164747 4.323627 4.149441 5.537803 0.000000 5.776882 8.654784 2.524910 6.448322 3.163072 3.823563 1.540674 4.272917 4.526191 5.487259 4.318904 0.000000 4.237223 2.995420 4.298593 1.428206 3.872831 4.668240 5.637708 2.470477 1.419226 2.823425 5.242401 5.859055 0.000000 2.478556 4.280121 4.952078 3.769904 3.858353 5.307941 6.242443 2.461250 2.802350 1.412186 6.392506 6.625517 2.437355 0.000000 3.763792 2.917589 5.164519 2.502881 4.386108 5.486012 6.519374 2.861325 2.451781 2.455361 6.281122 6.797530 1.418183 1.410412 0.000000 6.677115 1.267608 6.479247 1.394521 6.329574 6.704337 7.744277 5.002993 3.773121 5.273741 6.822678 7.799755 2.546200 4.484636 3.079535 0.000000 8.068247 2.457542 7.264914 2.450233 7.367018 7.454594 8.418200 6.187397 4.840563 6.654333 7.276378 8.377862 3.842232 5.975715 4.583073 1.530981 0.000000 3.080627 7.300051 2.113613 5.455441 1.106882 3.385326 2.522751 2.148639 3.113044 2.986096 4.633269 2.718362 4.367161 4.266397 4.838026 6.776930 7.795019 0.000000 2.464535 7.519074 2.168132 5.807876 1.115468 2.646402 2.941266 2.161495 3.402267 2.694064 4.165989 3.885915 4.593263 4.079753 4.866068 7.101774 8.219359 1.770081 0.000000 4.869205 8.397459 2.163173 6.431054 2.879749 1.119690 2.696774 3.824160 4.377470 4.748949 2.190351 4.208511 5.610066 5.893333 6.273263 7.736169 8.537613 3.733164 2.649826 0.000000 4.176754 6.668762 2.102411 4.806376 2.511762 1.105509 3.400815 2.693975 2.953250 3.622109 2.162947 4.616123 4.001393 4.506565 4.677589 6.054180 6.927501 3.592503 2.617336 1.783357 0.000000 5.067973 9.280114 2.162960 7.171477 2.662118 2.929324 1.119737 4.161680 4.890156 5.171235 3.851095 2.189820 6.301838 6.513082 7.006903 8.564016 9.347551 2.610717 2.729889 2.722193 3.789486 0.000000 6.145246 9.057413 2.107612 6.785976 3.388861 2.548944 1.104783 4.604682 4.848432 5.876997 2.708038 2.161331 6.231593 7.055764 7.221194 8.158530 8.686317 3.599867 3.789355 2.689729 3.619059 1.780551 0.000000 4.549541 4.926479 2.473208 2.672390 2.713322 3.070377 3.681055 2.137423 1.098214 3.402918 3.474568 3.918975 2.203866 3.900028 3.459303 4.064267 4.825698 3.227533 3.687777 4.129064 2.880983 4.537237 4.148502 0.000000 6.317535 6.923538 2.789564 4.746555 4.010534 2.183924 3.589836 4.212481 3.684272 5.479375 1.104537 4.439913 4.634131 6.155470 5.812722 5.940034 6.269298 4.788568 4.589454 3.108821 2.504276 4.466947 3.246633 2.872763 0.000000 6.841713 8.607429 2.845319 6.384051 4.279244 2.210060 2.927278 5.038740 4.912153 6.319067 1.105006 3.997747 6.089423 7.267574 7.183577 7.644297 7.996535 4.918681 4.649273 2.579891 3.103026 3.619714 2.131298 4.118985 1.786540 0.000000 6.657536 8.089238 3.479501 6.109651 4.608049 2.184891 4.137803 5.014384 4.857005 6.085253 1.105911 5.383775 5.803856 6.858807 6.748981 7.247764 7.677468 5.524480 4.780258 2.508554 2.498530 4.672582 3.625578 4.302706 1.793769 1.783144 0.000000 6.258937 8.169436 2.782553 5.908799 3.604475 4.004347 2.182991 4.414344 4.314287 5.727023 4.191008 1.104061 5.549644 6.705488 6.645719 7.214828 7.630903 3.299923 4.501710 4.616480 4.740854 3.107231 2.501655 3.523116 4.056502 3.876725 5.291274 0.000000 5.190223 8.371667 2.827965 6.305343 2.919628 4.279666 2.207180 3.923086 4.325455 4.974669 5.030176 1.105111 5.588674 6.100153 6.374308 7.626312 8.331576 2.140500 3.662407 4.672418 4.888062 2.578633 3.099401 3.938787 5.095804 4.886181 6.087429 1.785886 0.000000 6.658431 9.736067 3.475355 7.521726 4.126634 4.634073 2.187966 5.332145 5.632261 6.497083 5.018117 1.106157 6.962136 7.674739 7.890369 8.861433 9.378199 3.608486 4.701880 4.846267 5.526356 2.507099 2.501220 5.005871 5.236502 4.491517 6.038162 1.795972 1.783630 0.000000 2.733045 4.715937 5.927210 4.664388 4.735964 6.235117 7.178132 3.454674 3.900635 2.180082 7.376341 7.572648 3.430427 1.098287 2.168240 5.168331 6.694897 5.080485 4.785783 6.716127 5.397148 7.344503 8.022096 4.998254 7.190405 8.266673 7.779089 7.717927 6.981077 8.592034 0.000000 4.659903 2.204571 6.221807 2.749745 5.476889 6.484127 7.582958 3.952092 3.439304 3.449475 7.182841 7.818822 2.175461 2.185990 1.090819 2.792930 4.315637 5.906889 5.937429 7.284165 5.632755 8.093664 8.257949 4.364201 6.642162 8.112615 7.585988 7.604244 7.385773 8.912026 2.511372 0.000000 6.115366 3.223983 4.765416 1.022889 4.946253 5.077592 5.918055 3.939305 2.532713 4.737629 5.051883 5.957454 2.077826 4.515151 3.378396 2.061963 2.508689 5.399297 5.855081 6.175465 4.667901 6.838875 6.235281 2.325478 4.113198 5.753365 5.637071 5.295522 5.952944 6.991847 5.491295 3.752336 0.000000 0.989065 6.807379 5.228413 6.116417 3.816930 5.600775 6.201543 3.251156 4.409080 1.988590 7.030729 6.740907 4.696378 2.532574 3.934981 6.983305 8.442716 4.030318 3.411291 5.733296 4.982914 6.021955 7.127700 5.351053 7.177306 7.766581 7.468600 7.214135 6.108343 7.611225 2.363193 4.663216 6.690884 0.000000 8.315730 3.178050 7.245747 2.763844 7.402345 7.613564 8.260659 6.331175 4.965804 6.915930 7.407287 8.028578 4.137458 6.356533 5.012170 2.190376 1.106013 7.698322 8.346598 8.722210 7.222827 9.233550 8.532627 4.812329 6.370184 8.007705 7.932845 7.205772 7.971878 8.974596 7.132778 4.860029 2.574007 8.753299 0.000000 8.825854 2.562079 8.315634 3.366510 8.347902 8.473501 9.494822 7.097060 5.796772 7.423231 8.306643 9.450628 4.672617 6.591739 5.181371 2.149491 1.099338 8.772979 9.164942 9.540752 7.887893 10.406698 9.776576 5.872922 7.307781 9.052934 8.650567 8.709551 9.366365 10.453678 7.184342 4.699338 3.577038 9.109647 1.791962 0.000000 8.324077 3.188708 7.109569 2.754422 7.397720 7.118749 8.258668 6.324113 4.953861 6.919354 6.747747 8.344376 4.133597 6.365301 5.019323 2.191968 1.106018 7.932912 8.222485 8.195050 6.618259 9.217485 8.395825 4.788525 5.715323 7.463184 7.045847 7.571920 8.438235 9.325792 7.146947 4.872406 2.554474 8.760813 1.790961 1.792312 0.000000 0.5856102 0.2509222 0.2006876 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9084 LenP2D= 29090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.83D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.932030504311 -765.958890606397 -0.026860102086 -766.196497730655 -0.237607124258 -766.164512272311 0.031985458343 -766.307267144019 -0.142754871708 -766.322920218270 -0.015653074251 -766.324267207172 -0.001346988901 -766.324424488301 -0.000157281129 -766.324435174362 -0.000010686061 -766.324405936141 0.000029238221 -766.324405909960 0.000000026181 -766.324406282186 -0.000000372225 -766.324406313003 -0.000000030817 -766.324406347160 -0.000000034157 -766.324406349045 -0.000000001885 -766.324406349152 -0.000000000107 -766.324406349158 -0.000000000005 -766.324406349163 -0.000000000006 -766.324406349 18 7.630584532229e+02 -4.203681856152e+03 1.465795343989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.90993339e-01 -5.31377624e-01 5.85690680e-02 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 8 8 7 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 1 -0.015254479 0.019345795 -0.002176235 0.042663473 0.056897847 -0.016510737 -0.010263655 0.010599627 -0.004476836 0.002648175 0.006352921 -0.001622332 -0.006162949 -0.004669733 0.005272309 0.010567318 -0.001921954 0.005129504 0.007957285 -0.009109337 -0.002768956 -0.001013066 0.007349462 -0.001355346 0.005679346 -0.004811397 0.001156658 -0.001184982 -0.006069359 0.001747247 0.000798094 -0.001937110 -0.002036903 -0.000562947 -0.001787178 0.002324108 0.004793096 -0.017027341 0.003378139 -0.000831504 -0.002789675 0.000495598 0.017085223 0.007707599 -0.003380915 -0.047466576 -0.048669827 0.015140794 0.014200561 -0.011280085 0.001135823 -0.000396636 -0.001173845 -0.006345251 0.000690357 -0.002696833 -0.000259606 -0.003754391 0.002901347 0.000504019 -0.004246266 -0.002225524 0.003441368 -0.001141111 0.004358383 -0.001587385 0.002748974 0.004546709 0.003334425 -0.001852618 -0.001931354 -0.000130403 0.004123254 -0.000318767 0.002374173 -0.005399644 -0.002502549 -0.000481918 -0.000232823 -0.000221719 -0.007389271 0.002592041 -0.003413411 -0.001815115 -0.000199861 0.004404374 0.003596841 -0.006855415 -0.001491650 0.002956595 0.002205983 0.006590122 -0.001741541 -0.004964930 -0.002546578 0.001037449 0.002125209 -0.001566426 0.000190800 0.000253721 0.001061103 -0.000437774 -0.003406537 -0.001330519 0.004708431 -0.001753924 0.002452178 -0.000365860 -0.004187798 -0.003075297 -0.003041898 0.056897847 0.010920186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.334545635945 -766.334569564584 -0.000023928639 -766.334569419875 0.000000144708 -766.334569674451 -0.000000254575 -766.334569690552 -0.000000016101 -766.334569698783 -0.000000008231 -766.334569699068 -0.000000000285 -766.334569699063 0.000000000005 -766.334569699087 -0.000000000024 -766.334569699 9 7.625026750838e+02 -4.182631120727e+03 1.455491207157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|36 H 1S|2S|37 H 1S|2S 1.13230 0.85945 0.94680 0.90021 1.15738 0.98276 1.31435 0.40819 0.20907 0.52968 1.13252 0.85921 0.97259 0.86281 1.20850 1.14974 1.02038 0.36538 0.30457 0.39008 1.15942 0.83088 0.82877 0.77177 1.04939 1.01228 0.94044 0.24412 0.20087 0.09765 1.15915 0.83112 0.82421 0.74606 0.97830 0.97765 1.16252 0.09439 0.19042 0.48250 1.17428 0.81413 0.72715 0.68562 0.88100 0.82370 0.94571 0.11660 0.08804 0.21956 1.17435 0.81425 0.73302 0.62154 0.94492 0.89274 0.78477 0.19073 0.10281 0.06364 1.17435 0.81425 0.73364 0.61478 0.81747 0.93059 0.87493 0.11387 0.16740 0.06919 1.17435 0.81391 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0.51324 0.27053 0.50497 0.18584 0.49811 0.19056 0.48461 0.15920 0.50540 0.25873 0.50518 0.22782 0.50558 0.26028 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 36 37 O O N 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 H -0.440188 -0.265772 -0.135584 -0.446312 -0.475788 -0.322749 -0.310465 0.365590 -0.616007 0.068095 -0.682186 -0.673967 0.519993 -0.372692 -0.362379 0.204454 -0.802086 0.225756 0.236377 0.190072 0.229335 0.188243 0.200336 0.266853 0.217793 0.208307 0.212095 0.222445 0.212965 0.207512 0.216232 0.309194 0.311329 0.356191 0.235877 0.266997 0.234134 0.00000 -1.06691009e+00 -6.32369921e-01 -4.21565801e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7118 -1.6073 -0.1072 3.1542 -115.1092 -83.6201 -104.4021 -5.1805 1.3284 -2.2304 -14.0654 17.4237 -3.3583 -5.1805 1.3284 -2.2304 -71.9589 66.9335 -1.4475 50.8966 -41.9625 6.5009 7.0467 -1.5295 -4.6858 -5.5798 -5330.6538 -1527.1166 -646.7580 -102.4085 -36.2136 -1.8021 -63.7974 -30.4952 -13.5147 -1058.3480 -927.9362 -433.9946 -21.5902 -7.0220 -7.4790 0 -766.3345697 5.722E-9 1.864E-5 -10.4572734,12.9540967,-2.4968233,-3.8515767,0.9876229,-1.6582134 C01 [X(C13H20N2O2)] -1.0669101 -0.6323699 -0.0421566 @ -0.000013952 0.000000476 -0.000013850 0.000042032 -0.000000279 0.000008667 0.000031387 -0.000034366 0.000015258 0.000041421 -0.000004170 -0.000032432 0.000003139 0.000018492 -0.000021271 -0.000029846 0.000022207 0.000000014 0.000020385 0.000056005 0.000004309 -0.000027841 0.000008851 0.000028634 0.000029392 -0.000012238 -0.000023090 0.000019377 -0.000029886 0.000008302 -0.000016647 -0.000008610 0.000016291 -0.000000384 -0.000018703 0.000005771 -0.000030346 -0.000005618 0.000006226 0.000001178 0.000018730 -0.000001537 -0.000024019 0.000039840 -0.000008899 -0.000060925 -0.000036118 0.000025349 -0.000003386 -0.000004299 -0.000023295 0.000040188 0.000028316 -0.000030390 0.000001507 0.000000627 -0.000014365 0.000002614 0.000000850 0.000003398 0.000002781 0.000004597 -0.000004914 -0.000027812 0.000011016 -0.000008647 0.000021838 -0.000006370 0.000006013 -0.000004427 -0.000000123 0.000021410 -0.000005693 -0.000005615 -0.000005474 0.000004389 0.000003654 -0.000006700 0.000001664 0.000005483 0.000015129 -0.000006599 0.000003518 0.000013688 -0.000028214 -0.000032029 0.000001855 0.000012613 0.000003115 -0.000001851 -0.000001606 -0.000015468 -0.000004172 0.000002349 -0.000006405 0.000000228 -0.000008039 -0.000001333 -0.000001109 0.000007889 -0.000010343 0.000010935 0.000012353 0.000008980 -0.000000988 -0.000001926 0.000008789 -0.000009765 -0.000006834 -0.000011574 0.000021274 216.15129999999988 AuxInfo=1/0/N:11,12,17,6,7,15,14,9,5,16,8,13,10,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s8;s1s8;s6;s7;s4s9;s10;s13s14;s2s4;s16;s5;s5;s6;s6;s7;s7;s9;s11;s11;s11;s12;s12;s12;s14;s15;s4;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000224175 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:11,12,17,6,7,15,14,9,5,16,8,13,10,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s8;s1s8;s6;s7;s4s9;s10;s13s14;s2s4;s16;s5;s5;s6;s6;s7;s7;s9;s11;s11;s11;s12;s12;s12;s14;s15;s4;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14334.inp" -scrdir="/scratch/" chk=000224175-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 000224175 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 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| 0.000065 0.000019 0.048711 0.010201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.155784e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.3026244655 210 488 210 64 64 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 37 37 37 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 0 0 216.15129999999988 AuxInfo=1/0/N:11,12,17,6,7,15,14,9,5,16,8,13,10,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s8;s1s8;s6;s7;s4s9;s10;s13s14;s2s4;s16;s5;s5;s6;s6;s7;s7;s9;s11;s11;s11;s12;s12;s12;s14;s15;s4;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.680986 0.000000 4.254001 7.232290 0.000000 5.662423 2.348662 5.090161 0.000000 2.831208 6.861250 1.485709 4.988460 0.000000 4.704956 7.435942 1.491258 5.386797 2.457747 0.000000 5.214854 8.556029 1.488443 6.351535 2.469302 2.485834 0.000000 2.413771 5.411085 2.512475 3.743378 1.524997 3.153558 3.790981 0.000000 3.697054 4.391213 2.892066 2.432007 2.559328 3.431918 4.222196 1.407908 0.000000 1.414555 5.346743 3.806640 4.249817 2.557053 4.272903 5.009789 1.419835 2.424044 0.000000 6.151294 7.720240 2.532274 5.583974 3.811803 1.540055 3.164747 4.323628 4.149441 5.537803 0.000000 5.776882 8.654784 2.524910 6.448322 3.163073 3.823564 1.540674 4.272918 4.526191 5.487260 4.318905 0.000000 4.237222 2.995421 4.298593 1.428206 3.872830 4.668240 5.637708 2.470476 1.419226 2.823425 5.242401 5.859055 0.000000 2.478556 4.280121 4.952078 3.769904 3.858352 5.307941 6.242443 2.461250 2.802350 1.412185 6.392507 6.625518 2.437355 0.000000 3.763792 2.917589 5.164520 2.502881 4.386108 5.486013 6.519374 2.861325 2.451782 2.455361 6.281123 6.797531 1.418183 1.410413 0.000000 6.677115 1.267608 6.479248 1.394522 6.329574 6.704337 7.744277 5.002993 3.773121 5.273741 6.822679 7.799755 2.546201 4.484636 3.079536 0.000000 8.068247 2.457541 7.264914 2.450234 7.367019 7.454595 8.418200 6.187397 4.840563 6.654334 7.276379 8.377863 3.842233 5.975715 4.583073 1.530981 0.000000 3.080627 7.300052 2.113613 5.455441 1.106882 3.385326 2.522751 2.148639 3.113044 2.986097 4.633269 2.718363 4.367161 4.266397 4.838027 6.776930 7.795019 0.000000 2.464535 7.519074 2.168132 5.807876 1.115468 2.646403 2.941266 2.161495 3.402267 2.694065 4.165990 3.885916 4.593262 4.079753 4.866069 7.101774 8.219359 1.770081 0.000000 4.869205 8.397460 2.163173 6.431054 2.879750 1.119689 2.696775 3.824161 4.377470 4.748949 2.190351 4.208511 5.610066 5.893333 6.273264 7.736169 8.537613 3.733164 2.649827 0.000000 4.176753 6.668762 2.102412 4.806376 2.511762 1.105509 3.400815 2.693975 2.953250 3.622109 2.162947 4.616123 4.001393 4.506565 4.677590 6.054180 6.927501 3.592503 2.617337 1.783357 0.000000 5.067973 9.280114 2.162960 7.171476 2.662119 2.929325 1.119737 4.161681 4.890156 5.171236 3.851096 2.189820 6.301837 6.513082 7.006904 8.564016 9.347551 2.610716 2.729889 2.722194 3.789486 0.000000 6.145246 9.057413 2.107611 6.785976 3.388861 2.548944 1.104783 4.604682 4.848432 5.876998 2.708038 2.161331 6.231593 7.055764 7.221195 8.158530 8.686318 3.599867 3.789355 2.689729 3.619059 1.780551 0.000000 4.549541 4.926480 2.473209 2.672390 2.713323 3.070378 3.681055 2.137423 1.098214 3.402918 3.474569 3.918975 2.203866 3.900028 3.459304 4.064266 4.825698 3.227534 3.687777 4.129065 2.880983 4.537237 4.148503 0.000000 6.317535 6.923539 2.789564 4.746556 4.010534 2.183924 3.589836 4.212481 3.684272 5.479375 1.104537 4.439913 4.634132 6.155470 5.812723 5.940035 6.269299 4.788568 4.589454 3.108820 2.504276 4.466947 3.246632 2.872763 0.000000 6.841713 8.607430 2.845319 6.384051 4.279245 2.210061 2.927279 5.038740 4.912153 6.319068 1.105006 3.997747 6.089423 7.267574 7.183578 7.644297 7.996536 4.918681 4.649273 2.579891 3.103027 3.619714 2.131298 4.118985 1.786540 0.000000 6.657535 8.089238 3.479501 6.109651 4.608049 2.184891 4.137803 5.014384 4.857005 6.085253 1.105911 5.383775 5.803857 6.858807 6.748982 7.247764 7.677468 5.524479 4.780258 2.508553 2.498530 4.672582 3.625578 4.302707 1.793769 1.783144 0.000000 6.258936 8.169436 2.782552 5.908799 3.604475 4.004347 2.182991 4.414344 4.314286 5.727024 4.191008 1.104061 5.549644 6.705487 6.645720 7.214828 7.630904 3.299923 4.501710 4.616480 4.740854 3.107231 2.501655 3.523116 4.056502 3.876725 5.291274 0.000000 5.190222 8.371668 2.827965 6.305343 2.919628 4.279666 2.207179 3.923086 4.325455 4.974670 5.030176 1.105111 5.588673 6.100153 6.374309 7.626312 8.331577 2.140500 3.662407 4.672418 4.888061 2.578632 3.099401 3.938787 5.095804 4.886181 6.087428 1.785886 0.000000 6.658431 9.736067 3.475355 7.521726 4.126635 4.634074 2.187966 5.332146 5.632261 6.497084 5.018118 1.106157 6.962136 7.674739 7.890370 8.861433 9.378200 3.608487 4.701880 4.846268 5.526356 2.507098 2.501220 5.005871 5.236502 4.491518 6.038162 1.795972 1.783630 0.000000 2.733046 4.715937 5.927210 4.664387 4.735963 6.235117 7.178132 3.454673 3.900636 2.180081 7.376341 7.572648 3.430426 1.098287 2.168239 5.168331 6.694897 5.080485 4.785784 6.716127 5.397148 7.344503 8.022096 4.998254 7.190405 8.266673 7.779089 7.717927 6.981077 8.592035 0.000000 4.659903 2.204571 6.221808 2.749744 5.476888 6.484126 7.582958 3.952091 3.439304 3.449475 7.182841 7.818822 2.175461 2.185991 1.090818 2.792930 4.315636 5.906889 5.937429 7.284165 5.632755 8.093663 8.257949 4.364201 6.642162 8.112615 7.585988 7.604244 7.385773 8.912026 2.511372 0.000000 6.115366 3.223983 4.765416 1.022890 4.946253 5.077593 5.918055 3.939305 2.532713 4.737629 5.051883 5.957454 2.077827 4.515152 3.378397 2.061963 2.508689 5.399297 5.855081 6.175465 4.667901 6.838875 6.235281 2.325478 4.113198 5.753365 5.637071 5.295522 5.952944 6.991847 5.491295 3.752336 0.000000 0.989065 6.807379 5.228413 6.116417 3.816929 5.600775 6.201543 3.251156 4.409080 1.988589 7.030729 6.740908 4.696378 2.532573 3.934981 6.983305 8.442716 4.030318 3.411291 5.733297 4.982913 6.021955 7.127700 5.351053 7.177306 7.766581 7.468599 7.214135 6.108343 7.611225 2.363194 4.663216 6.690884 0.000000 8.315730 3.178050 7.245747 2.763844 7.402345 7.613564 8.260659 6.331174 4.965804 6.915930 7.407287 8.028579 4.137458 6.356533 5.012170 2.190375 1.106013 7.698322 8.346598 8.722210 7.222827 9.233549 8.532627 4.812329 6.370184 8.007705 7.932845 7.205772 7.971878 8.974596 7.132778 4.860028 2.574007 8.753299 0.000000 8.825854 2.562078 8.315634 3.366510 8.347902 8.473501 9.494822 7.097060 5.796771 7.423231 8.306643 9.450628 4.672617 6.591739 5.181370 2.149491 1.099337 8.772979 9.164941 9.540752 7.887892 10.406697 9.776576 5.872921 7.307781 9.052934 8.650567 8.709551 9.366365 10.453678 7.184341 4.699337 3.577038 9.109647 1.791962 0.000000 8.324077 3.188708 7.109569 2.754422 7.397719 7.118749 8.258668 6.324112 4.953861 6.919354 6.747747 8.344376 4.133598 6.365301 5.019323 2.191967 1.106018 7.932911 8.222485 8.195050 6.618259 9.217484 8.395825 4.788525 5.715324 7.463184 7.045847 7.571919 8.438235 9.325792 7.146946 4.872405 2.554473 8.760812 1.790961 1.792311 0.000000 C13H20N2O2 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 0 0 216.15129999999988 AuxInfo=1/0/N:11,12,17,6,7,15,14,9,5,16,8,13,10,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s8;s1s8;s6;s7;s4s9;s10;s13s14;s2s4;s16;s5;s5;s6;s6;s7;s7;s9;s11;s11;s11;s12;s12;s12;s14;s15;s4;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5856101 0.2509222 0.2006876 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= 10153 NPrTT= 51138 LenC2= 9084 LenP2D= 29090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.83D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.947889576330 -765.922195746395 0.025693829935 -766.180760299330 -0.258564552935 -766.188520813352 -0.007760514022 -766.298004845359 -0.109484032008 -766.333015413679 -0.035010568319 -766.334347115578 -0.001331701900 -766.334626915576 -0.000279799998 -766.334642642619 -0.000015727043 -766.334570298917 0.000072343702 -766.334570101200 0.000000197717 -766.334570717692 -0.000000616491 -766.334570755974 -0.000000038282 -766.334570786960 -0.000000030986 -766.334570790686 -0.000000003727 -766.334570790857 -0.000000000171 -766.334570790903 -0.000000000046 -766.334570790882 0.000000000021 -766.334570791 18 7.625026780262e+02 -4.182631049756e+03 1.455491176473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140782. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 3.96D+02 1.26D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.40D+02 2.61D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 3.57D-01 4.64D-02. 111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 1.36D-04 9.57D-04. 62 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 1.46D-08 1.31D-05. 5 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 1.26D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 5.84D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.37D-15 Solved reduced A of dimension 513 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.128 -12.289 182.618 -4.364 -5.923 110.601 375.485 -20.403 331.173 -11.032 -19.540 167.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2500.400S Sat Dec 2 16:04:06 2017 -18.79095 -18.73335 -14.03873 -13.98573 -10.00416 -9.96047 -9.94594 -9.91790 -9.91667 -9.91473 -9.91071 -9.90602 -9.90347 -9.90025 -9.89748 -9.88320 -9.88183 -0.96645 -0.94601 -0.85825 -0.83424 -0.77053 -0.70100 -0.68854 -0.68454 -0.65619 -0.65010 -0.60271 -0.57180 -0.56388 -0.55763 -0.51501 -0.49784 -0.48810 -0.47974 -0.43269 -0.42334 -0.41675 -0.40993 -0.40463 -0.39614 -0.38531 -0.38110 -0.37807 -0.36298 -0.35899 -0.34752 -0.34312 -0.34156 -0.33861 -0.33458 -0.32485 -0.31742 -0.31369 -0.30895 -0.29650 -0.29422 -0.29284 -0.28360 -0.24453 -0.21843 -0.19997 -0.17655 -0.16164 -0.04097 -0.03502 0.00587 0.03043 0.05163 0.08247 0.08641 0.09201 0.09800 0.10202 0.11286 0.11652 0.12371 0.12857 0.13244 0.13973 0.14440 0.14995 0.15432 0.16688 0.16889 0.17441 0.17991 0.18026 0.18294 0.18567 0.18786 0.19210 0.19645 0.20652 0.21151 0.21705 0.23114 0.23752 0.25203 0.25392 0.25580 0.26329 0.27169 0.27726 0.27893 0.29567 0.29917 0.30141 0.30830 0.31024 0.31219 0.31684 0.32906 0.34903 0.35229 0.35952 0.37004 0.37434 0.37908 0.38655 0.39122 0.39324 0.40720 0.41455 0.42280 0.42871 0.43362 0.44237 0.45410 0.45786 0.47652 0.48519 0.50175 0.50888 0.51851 0.53018 0.54292 0.57179 0.57554 0.59987 0.60836 0.62976 0.65119 0.66384 0.68756 0.69622 0.71601 0.73014 0.74075 0.77027 0.78038 0.80299 0.81132 0.82500 0.86644 0.88418 0.88911 0.89402 0.90639 0.93315 0.94692 0.95623 0.96796 0.98151 0.99659 1.01717 1.02692 1.03660 1.05015 1.05598 1.07300 1.07712 1.08441 1.08958 1.10189 1.11633 1.13642 1.14234 1.16462 1.18770 1.20029 1.23256 1.26335 1.28818 1.31655 1.36333 1.38535 1.40497 1.43836 1.47602 1.53664 1.67543 1.73481 22.31277 22.41644 22.51525 22.55680 22.55945 22.59375 22.61137 22.63128 22.64582 22.65628 22.70396 22.72274 22.79827 31.49706 31.55043 41.52216 41.54798 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 36 37 O O N 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 H -0.440201 -0.265759 -0.135609 -0.446251 -0.475814 -0.322700 -0.310454 0.365588 -0.615971 0.068120 -0.682239 -0.673952 0.519906 -0.372663 -0.362327 0.204398 -0.802080 0.225742 0.236384 0.190065 0.229326 0.188241 0.200334 0.266838 0.217805 0.208322 0.212105 0.222437 0.212958 0.207511 0.216222 0.309193 0.311325 0.356190 0.235875 0.266997 0.234137 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 17 O O N N C C C C C C C C C C C C C -0.084011 -0.265759 -0.135609 -0.134926 -0.013687 0.096692 0.078121 0.365588 -0.349133 0.068120 -0.044007 -0.031046 0.519906 -0.156441 -0.053133 0.204398 -0.065070 0.00000 -1.05809413e+00 -6.48409049e-01 -6.06765106e-03 2.15127976e+02 -1.22886750e+01 1.82618090e+02 -4.36406164e+00 -5.92251480e+00 1.10601359e+02 -84.2523 -7.5551 -3.5794 -0.0006 -0.0006 0.0002 6.4301 24.7762 36.1871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -84.2461 24.6716 36.1108 49.1773 61.7769 76.1657 79.9539 99.6105 147.5453 157.6775 193.2261 198.0208 214.5324 236.4797 288.8630 290.5886 304.4677 314.3937 351.7353 365.7838 372.7664 429.4793 437.3016 457.7348 491.6278 519.4974 568.0707 587.1892 597.6258 625.1020 647.5987 720.6082 750.9152 773.1351 783.3712 797.6466 801.6604 816.0138 892.2951 895.9840 925.4128 959.0493 962.0597 989.2663 996.6936 1001.7363 1029.0488 1058.7046 1074.6000 1082.6784 1086.4459 1113.0591 1153.7561 1161.3900 1168.3075 1203.4789 1220.8597 1230.3152 1250.0619 1262.7490 1288.1462 1289.2319 1309.2734 1354.2862 1362.6035 1374.1013 1374.4704 1379.2968 1387.9497 1388.4939 1418.6471 1450.3283 1459.3766 1464.0382 1468.4286 1468.7014 1474.6466 1478.8178 1484.6084 1490.6993 1491.9133 1522.0380 1609.5876 1624.7249 1627.8934 2855.2709 2864.5293 2902.5022 2981.6409 2982.1338 2985.9728 3012.9282 3030.1371 3037.8844 3070.8775 3074.4129 3076.3383 3084.4452 3089.3962 3109.7699 3114.1064 3134.9004 3197.2337 3524.0492 3583.3637 1.0523 3.2634 3.9703 3.3360 4.5021 3.8748 1.9550 2.1674 3.5924 3.4053 2.2998 1.6313 2.7731 1.8914 2.7167 1.9887 3.1109 3.3298 1.1100 3.5805 5.4952 2.8051 3.1525 2.9006 4.5250 3.4263 3.2752 3.7566 3.2513 6.0084 1.2411 3.7628 2.8333 4.2350 3.3700 1.2249 1.3448 1.4299 3.5034 2.0221 1.5090 2.8733 1.3285 2.3542 1.7790 1.7836 1.6481 2.6327 1.9869 2.3116 1.9947 1.8876 1.3307 1.6511 1.5583 2.2991 1.8321 2.3319 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