Gaussian 09 GINC-KIMIK2032 CBGUSER 000254720 EM64L-G09RevD.01 14-Feb-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 281.60709999999983 0 1 AuxInfo=1/0/N:20,19,14,15,10,11,8,7,17,16,12,9,13,18,1,6,4,3,5,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:36ClOO1O1O1NCCC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s9;;s3s8;s10s12;s11s12;s4s6;s1s13;s2s5s12;s2;s19;s7;s7;s8;s8;s10;s11;s14;s15;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4270.inp" -scrdir="/scratch/" chk=000254720.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 000254720 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 16 17 17 19 19 19 20 20 20 17 18 19 13 16 18 7 9 16 8 21 22 13 23 24 10 11 14 25 15 26 14 15 18 17 27 28 29 30 31 20 32 33 34 35 36 1.7679 1.3777 1.465 1.202 1.2106 1.211 1.4922 1.4283 1.4281 1.5331 1.124 1.113 1.5205 1.1135 1.1072 1.4125 1.4112 1.3922 1.0884 1.3919 1.089 1.405 1.404 1.4787 1.5176 1.0962 1.0956 1.0997 1.1093 1.1093 1.5136 1.1052 1.1048 1.0965 1.0974 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 7 7 9 6 6 6 8 8 21 7 7 7 13 13 23 6 6 10 9 9 14 9 9 15 14 14 15 3 3 8 10 10 12 11 11 12 4 4 6 1 1 1 13 13 30 2 2 5 2 2 2 20 20 32 19 19 19 34 34 35 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 9 16 16 8 21 22 21 22 22 13 23 24 23 24 24 10 11 11 14 25 25 15 26 26 15 18 18 8 17 17 12 27 27 12 28 28 6 29 29 13 30 31 30 31 31 5 12 12 20 32 33 32 33 33 34 35 36 35 36 36 117.6826 119.6741 118.3387 121.9365 112.3774 108.0736 109.6239 109.9138 109.9886 106.685 111.4018 108.5871 111.1561 108.3185 111.6941 105.4191 119.6136 120.4931 119.8929 119.7211 121.1425 119.1337 119.8423 120.5832 119.561 119.8582 118.3553 121.7863 122.4709 123.2063 114.3115 120.3681 120.3085 119.3224 120.3146 120.3141 119.3707 119.592 125.3174 115.083 109.9356 108.6273 108.7049 110.7318 111.487 107.2613 121.7533 110.478 127.7646 109.8087 100.6337 108.5142 113.4067 112.6991 111.0182 111.4759 111.6917 111.1547 107.7867 107.363 107.1429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 9 9 9 16 16 16 7 7 16 16 7 7 9 9 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 6 6 11 11 6 6 10 10 9 9 25 25 9 9 26 26 15 15 18 18 14 14 18 18 14 14 15 15 3 3 3 8 8 8 2 2 2 32 32 32 33 33 33 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 18 18 19 19 19 7 7 7 7 7 7 9 9 9 9 16 16 16 16 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 5 12 20 32 33 8 21 22 8 21 22 10 11 10 11 4 29 4 29 13 23 24 13 23 24 13 23 24 3 17 3 17 3 17 14 25 14 25 15 26 15 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 2 5 2 5 1 30 31 1 30 31 34 35 36 34 35 36 34 35 36 -2.1886 178.492 -77.9516 162.2305 45.6328 60.8054 -177.7403 -61.8281 -121.7318 -0.2774 115.6348 -151.3125 28.4479 31.3189 -148.9207 0.571 -178.4794 177.9734 -1.077 69.7135 -171.0803 -55.5542 -50.6835 68.5227 -175.9512 -167.8589 -48.6527 66.8734 82.1798 -99.008 -37.1862 141.6259 -152.8527 25.9595 -179.6583 0.9436 0.5798 -178.8183 179.8525 1.1903 -0.3877 -179.0499 -0.5643 179.8046 178.8459 -0.7852 0.1792 -179.5685 178.8552 -0.8925 0.356 179.9907 -179.8292 -0.1944 -0.161 179.589 -179.9693 -0.2193 177.289 -1.9789 -2.8999 177.8322 -10.6208 109.4175 -131.244 170.577 -69.3848 49.9537 -171.2568 -50.6077 69.0006 -59.5632 61.0858 -179.3058 67.6446 -171.7064 -52.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10281 LenP2D= 32661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.35D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00349 0.00526 0.00535 0.00627 0.00782 0.00965 0.01038 0.01295 0.01624 0.01736 0.01874 0.01973 0.01984 0.02048 0.02082 0.02109 0.02121 0.02134 0.02156 0.02949 0.04023 0.04488 0.05074 0.05148 0.05392 0.05565 0.05638 0.05838 0.06127 0.06761 0.07082 0.08200 0.09101 0.09525 0.11611 0.12608 0.12984 0.13756 0.14728 0.15498 0.15882 0.15997 0.16000 0.16004 0.16008 0.16027 0.16131 0.16229 0.19595 0.21748 0.22038 0.22332 0.22773 0.22991 0.23216 0.23702 0.24194 0.24753 0.24972 0.24989 0.25095 0.25221 0.25968 0.26891 0.28207 0.29428 0.30650 0.30971 0.31078 0.31326 0.31920 0.32159 0.32352 0.32714 0.32728 0.32923 0.33127 0.33158 0.33576 0.33846 0.34043 0.34096 0.34112 0.34192 0.34739 0.34895 0.35007 0.35741 0.36704 0.40837 0.41338 0.41887 0.43204 0.44664 0.45137 0.45707 0.47402 0.49199 0.79412 0.99421 1.02619 RFO step: Lambda=-5.26909771D-09. 1 2 3 0.00117508 0.00000106 0.00000000 0.00000058 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.50967 2.64240 2.82691 2.36125 2.37326 2.37567 2.80963 2.70454 2.66105 2.92210 2.08547 2.09124 2.91100 2.09377 2.08806 2.69136 2.68725 2.65683 2.06885 2.65742 2.06842 2.68045 2.68085 2.81616 2.88833 2.06897 2.06602 2.09630 2.08658 2.08742 2.89357 2.08196 2.08627 2.08970 2.08552 2.08371 2.02977 2.11456 2.06042 2.10409 1.96947 1.84568 1.92732 1.91735 1.91678 1.88430 1.95239 1.87734 1.94539 1.87033 1.94056 1.87328 2.09912 2.10502 2.07903 2.09701 2.09675 2.08889 2.10222 2.09418 2.08642 2.08083 2.06513 2.13722 2.12461 2.17161 1.98696 2.10580 2.10820 2.06900 2.10121 2.10274 2.07916 2.16898 2.14761 1.96613 1.98657 1.87170 1.87362 1.92164 1.91226 1.89540 2.15101 1.95312 2.17904 1.93118 1.80757 1.89324 1.95802 1.94291 1.92554 1.91364 1.93680 1.93302 1.88888 1.88767 1.90262 -0.03433 3.11195 -1.49744 2.68434 0.63853 0.95598 3.05238 -1.19664 -2.28245 -0.18605 1.84812 -2.53861 0.59720 0.70222 -2.44515 0.06119 -3.04869 3.10656 -0.00333 1.12692 -3.10692 -1.05792 -0.92781 1.12153 -3.11265 -2.99781 -0.94846 1.10054 0.88615 -2.25891 -1.16740 1.97072 3.07366 -0.07141 -3.12118 0.05566 0.02611 -3.08024 3.13293 0.02047 -0.01438 -3.12684 -0.02015 -3.14066 3.08636 -0.03416 -0.00347 -3.13182 3.10912 -0.01923 0.00214 3.12312 -3.13547 -0.01449 0.00970 3.13824 -3.13605 -0.00752 3.11945 -0.01736 -0.01801 3.12836 0.02766 2.12968 -2.07005 -3.11035 -1.00833 1.07513 -3.06025 -0.97457 1.14112 -1.05116 1.03452 -3.13298 1.11626 -3.08124 -0.96556 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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-0.00002 0.00005 0.00002 0.00003 0.00002 0.00004 -0.00002 0.00005 0.00003 0.00003 -0.00014 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00004 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00004 0.00003 -0.00057 -0.00057 -0.00056 -0.00048 -0.00053 -0.00049 -0.00030 -0.00034 -0.00030 0.00027 0.00037 0.00008 0.00018 -0.00018 -0.00018 0.00000 0.00000 -0.00032 -0.00027 -0.00043 -0.00025 -0.00020 -0.00036 -0.00030 -0.00026 -0.00041 -0.00199 -0.00207 -0.00201 -0.00208 -0.00187 -0.00195 0.00006 0.00007 -0.00004 -0.00003 -0.00003 0.00004 0.00007 0.00014 -0.00002 -0.00002 -0.00002 -0.00003 -0.00005 0.00000 -0.00012 -0.00007 0.00004 0.00005 0.00001 0.00002 -0.00001 -0.00006 0.00002 -0.00003 -0.00041 -0.00042 -0.00044 -0.00045 0.00067 0.00064 0.00072 0.00074 0.00071 0.00079 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00002 3.50976 2.64238 2.82691 2.36123 2.37325 2.37567 2.80963 2.70454 2.66104 2.92205 2.08546 2.09124 2.91099 2.09379 2.08807 2.69136 2.68725 2.65683 2.06885 2.65742 2.06842 2.68046 2.68085 2.81619 2.88835 2.06897 2.06602 2.09631 2.08658 2.08743 2.89355 2.08196 2.08627 2.08970 2.08553 2.08373 2.02980 2.11455 2.06042 2.10411 1.96937 1.84566 1.92737 1.91736 1.91681 1.88432 1.95243 1.87732 1.94544 1.87035 1.94059 1.87314 2.09915 2.10500 2.07903 2.09700 2.09676 2.08889 2.10223 2.09418 2.08641 2.08082 2.06514 2.13722 2.12466 2.17160 1.98692 2.10581 2.10819 2.06900 2.10121 2.10273 2.07916 2.16899 2.14762 1.96611 1.98653 1.87167 1.87359 1.92168 1.91227 1.89544 2.15104 1.95310 2.17904 1.93116 1.80759 1.89324 1.95802 1.94293 1.92552 1.91367 1.93681 1.93304 1.88888 1.88765 1.90258 -0.03429 3.11199 -1.49801 2.68377 0.63797 0.95550 3.05185 -1.19713 -2.28274 -0.18639 1.84781 -2.53835 0.59757 0.70230 -2.44496 0.06101 -3.04888 3.10656 -0.00333 1.12660 -3.10719 -1.05835 -0.92806 1.12133 -3.11301 -2.99811 -0.94871 1.10013 0.88416 -2.26098 -1.16941 1.96863 3.07179 -0.07335 -3.12111 0.05573 0.02607 -3.08027 3.13290 0.02050 -0.01431 -3.12670 -0.02016 -3.14069 3.08634 -0.03419 -0.00352 -3.13182 3.10900 -0.01930 0.00217 3.12316 -3.13546 -0.01446 0.00970 3.13818 -3.13603 -0.00754 3.11904 -0.01778 -0.01845 3.12791 0.02833 2.13032 -2.06933 -3.10961 -1.00762 1.07592 -3.06027 -0.97456 1.14109 -1.05116 1.03454 -3.13299 1.11624 -3.08124 -0.96558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.005617 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.182437e-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 R36 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 16 17 17 19 19 19 20 20 20 17 18 19 13 16 18 7 9 16 8 21 22 13 23 24 10 11 14 25 15 26 14 15 18 17 27 28 29 30 31 20 32 33 34 35 36 1.8572 1.3983 1.4959 1.2495 1.2559 1.2572 1.4868 1.4312 1.4082 1.5463 1.1036 1.1066 1.5404 1.108 1.105 1.4242 1.422 1.4059 1.0948 1.4062 1.0946 1.4184 1.4186 1.4902 1.5284 1.0949 1.0933 1.1093 1.1042 1.1046 1.5312 1.1017 1.104 1.1058 1.1036 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 7 7 9 6 6 6 8 8 21 7 7 7 13 13 23 6 6 10 9 9 14 9 9 15 14 14 15 3 3 8 10 10 12 11 11 12 4 4 6 1 1 1 13 13 30 2 2 5 2 2 2 20 20 32 19 19 19 34 34 35 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 9 16 16 8 21 22 21 22 22 13 23 24 23 24 24 10 11 11 14 25 25 15 26 26 15 18 18 8 17 17 12 27 27 12 28 28 6 29 29 13 30 31 30 31 31 5 12 12 20 32 33 32 33 33 34 35 36 35 36 36 116.2973 121.1553 118.0536 120.5555 112.8421 105.7498 110.4274 109.8558 109.8232 107.9626 111.8639 107.5637 111.4625 107.1617 111.1858 107.3311 120.2707 120.6088 119.1197 120.1497 120.1349 119.6848 120.4485 119.9876 119.5431 119.2225 118.3235 122.4536 121.7314 124.4238 113.8445 120.6532 120.7912 118.5449 120.3906 120.478 119.1271 124.2734 123.0492 112.6512 113.8218 107.2403 107.3506 110.1021 109.5643 108.5986 123.244 111.9054 124.85 110.6486 103.5659 108.4746 112.1863 111.3207 110.3254 109.6434 110.9704 110.7538 108.2251 108.1556 109.0121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 18 9 9 9 16 16 16 7 7 16 16 7 7 9 9 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 6 6 11 11 6 6 10 10 9 9 25 25 9 9 26 26 15 15 18 18 14 14 18 18 14 14 15 15 3 3 3 8 8 8 2 2 2 32 32 32 33 33 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 19 19 18 18 19 19 19 7 7 7 7 7 7 9 9 9 9 16 16 16 16 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 17 17 20 20 20 20 20 20 20 20 5 12 20 32 33 8 21 22 8 21 22 10 11 10 11 4 29 4 29 13 23 24 13 23 24 13 23 24 3 17 3 17 3 17 14 25 14 25 15 26 15 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 2 5 2 5 1 30 31 1 30 31 34 35 36 34 35 36 34 35 -1.9669 178.3018 -85.7971 153.8015 36.585 54.7737 174.8882 -68.5626 -130.7745 -10.66 105.8892 -145.4518 34.217 40.2345 -140.0967 3.5061 -174.6774 177.9926 -0.1908 64.5676 -178.0133 -60.6144 -53.1598 64.2592 -178.3419 -171.7616 -54.3426 63.0563 50.7728 -129.4261 -66.8872 112.9138 176.1077 -4.0912 -178.8303 3.189 1.4959 -176.4847 179.5035 1.1726 -0.8239 -179.1548 -1.1543 -179.9467 176.8354 -1.957 -0.1986 -179.4403 178.1397 -1.102 0.1223 178.9414 -179.6491 -0.83 0.556 179.8079 -179.6825 -0.4306 178.7314 -0.9947 -1.0322 179.2417 1.585 122.0216 -118.6049 -178.2099 -57.7733 61.6002 -175.3394 -55.8386 65.3811 -60.2272 59.2735 -179.5067 63.9569 -176.5423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.60709999999983 AuxInfo=1/0/N:20,19,14,15,10,11,8,7,17,16,12,9,13,18,1,6,4,3,5,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:36ClOO1O1O1NCCC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s9;;s3s8;s10s12;s11s12;s4s6;s1s13;s2s5s12;s2;s19;s7;s7;s8;s8;s10;s11;s14;s15;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.853811 0.000000 2.865097 9.062350 0.000000 4.919821 8.513332 4.069483 0.000000 8.421926 2.262874 9.278042 8.399972 0.000000 4.685612 6.352137 3.929735 2.283071 6.501228 0.000000 4.823238 6.999966 3.177908 2.746662 7.512324 1.492240 0.000000 4.094933 6.975729 2.391476 3.880279 7.548926 2.513813 1.533138 0.000000 5.148503 4.956731 4.865400 3.586667 5.097305 1.428311 2.525312 3.094961 0.000000 5.097433 4.773466 5.567818 4.147728 4.291716 2.455456 3.767121 4.162760 1.412538 0.000000 6.119398 4.094349 5.519711 4.699975 4.838018 2.465178 2.949542 3.327465 1.411187 2.444097 0.000000 6.872158 2.347327 7.190371 6.300535 2.417959 4.231142 5.140917 5.281662 2.802855 2.426919 2.425192 0.000000 2.694088 7.871175 1.201996 3.850450 8.093455 3.099735 2.522648 1.520507 3.815025 4.507539 4.434854 6.011645 0.000000 6.028447 3.645348 6.704182 5.524852 2.901343 3.727496 4.912031 5.139980 2.425561 1.392183 2.806125 1.404999 5.572992 0.000000 6.907572 2.702726 6.662693 5.949085 3.658615 3.734352 4.320232 4.492521 2.425654 2.807876 1.391924 1.404016 5.512812 2.430938 0.000000 4.777208 7.373273 4.312949 1.210600 7.193531 1.428075 2.507849 3.612132 2.497484 2.956075 3.725674 5.127407 3.754196 4.323444 4.880069 0.000000 1.767927 7.360400 2.397025 4.360034 7.246022 3.405860 3.447308 2.552426 3.703726 3.924858 4.480798 5.450802 1.517558 4.836040 5.292649 3.967977 0.000000 8.018448 1.377672 8.534571 7.751369 1.211027 5.709269 6.590538 6.633952 4.281122 3.763594 3.790838 1.478703 7.340263 2.476697 2.518934 6.564868 6.663891 0.000000 10.122018 1.465041 10.452732 9.954264 2.709217 7.810799 8.458736 8.387304 6.407865 6.128946 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4.917509 4.713397 6.278403 6.932069 3.784340 2.279389 3.717612 2.625331 4.359088 0.000000 6.347588 4.042594 6.845425 6.259939 2.549530 4.652564 5.896336 6.022489 3.451010 2.179750 3.917299 2.166754 6.061344 1.094852 3.431901 5.047287 5.531766 2.671737 5.059858 5.614954 6.658188 6.351527 7.092474 5.495010 2.508801 5.011620 0.000000 7.681474 2.412176 7.228430 6.895972 4.022185 4.650923 5.065503 5.111905 3.448277 3.921203 2.175408 2.172033 6.136478 3.434525 1.093291 5.787906 6.020525 2.767089 3.817495 4.556982 6.145588 4.770686 5.746219 4.214606 5.015027 2.500559 4.327261 0.000000 6.191974 7.109643 4.761016 2.080229 6.635709 2.101596 3.445135 4.526450 2.571444 2.611226 3.838232 4.801208 4.646388 3.862230 4.781762 1.109316 5.286330 6.158253 8.488151 8.843663 3.562352 4.007730 5.459805 4.829360 2.251730 4.349526 4.411595 5.778654 0.000000 2.425717 7.262172 3.178911 6.158301 7.398794 4.608180 4.232083 2.811836 4.584965 4.919999 4.865555 5.743942 2.171496 5.497399 5.438479 5.624696 1.104172 6.765893 8.495919 9.731984 4.747777 4.940174 3.197978 2.579250 5.097361 5.067764 6.083575 6.000785 6.191653 0.000000 2.427575 6.349284 3.155537 5.165315 6.099476 3.531497 3.749218 2.833597 3.297358 3.288522 3.921459 4.473018 2.164956 3.925025 4.459024 4.414033 1.104617 5.583849 7.633890 8.733305 4.343467 4.592470 3.721787 2.572389 3.359857 4.454566 4.439140 5.264404 4.748855 1.793705 0.000000 10.179271 2.055434 10.632680 10.612169 3.752967 8.381931 8.922047 8.697170 7.014528 6.867433 6.014068 4.423820 9.453391 5.700173 4.639660 9.412018 8.838589 3.280696 1.101728 2.198294 10.010248 8.720025 9.313656 7.662057 7.827366 6.467890 5.923461 3.977200 9.154935 8.624048 7.974723 0.000000 9.646527 2.122105 10.437689 10.387600 2.434721 8.261154 9.028769 8.810379 6.835441 6.325625 6.153002 4.017320 9.313298 4.989564 4.768904 9.142612 8.544596 2.576317 1.104004 2.189225 10.070984 9.028823 9.582698 7.827767 7.131756 6.865731 4.890992 4.499004 8.730739 8.473655 7.571747 1.810416 0.000000 11.901204 3.443473 12.300974 11.642477 4.150245 9.640708 10.439955 10.491399 8.248542 7.872704 7.426824 5.535298 11.209757 6.590391 6.056609 10.417721 10.660221 4.201512 2.169302 1.105820 11.471986 10.236751 11.221267 9.548923 8.725443 7.989328 6.551736 5.572656 9.927381 10.633316 9.682910 2.539274 2.551838 0.000000 11.295830 2.724351 11.280730 10.360787 4.033018 8.396273 9.138787 9.344910 7.074016 6.921760 6.142640 4.632970 10.221611 5.805411 4.860227 9.179226 9.887148 3.628343 2.184521 1.103612 10.155892 8.820129 10.034018 8.457108 7.858656 6.588106 6.019915 4.292337 8.754825 9.900625 8.949893 2.552324 3.106944 1.790016 0.000000 10.842108 2.796430 11.131370 10.182568 2.884439 8.321935 9.283216 9.481922 6.942158 6.432619 6.319380 4.289386 10.123268 5.156690 5.021763 8.954808 9.650298 3.044381 2.181064 1.102654 10.257936 9.165302 10.312775 8.635212 7.214964 7.016530 5.054191 4.809953 8.366318 9.788677 8.619658 3.110262 2.512395 1.788455 1.796291 0.000000 0.4700593 0.1319274 0.1164056 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10244 LenP2D= 32352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.94D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1357.16150233449 -1356.96726686257 0.194235471927 -1357.43664116656 -0.469374303990 -1357.46255374251 -0.025912575949 -1357.55476080820 -0.092207065696 -1357.56559214930 -0.010831341101 -1357.56687056567 -0.001278416367 -1357.56698383820 -0.000113272534 -1357.56700004822 -0.000016210015 -1357.56703153651 -0.000031488289 -1357.56703100717 0.000000529339 -1357.56703198979 -0.000000982618 -1357.56703213569 -0.000000145906 -1357.56703220697 -0.000000071279 -1357.56703221112 -0.000000004147 -1357.56703221123 -0.000000000116 -1357.56703221127 -0.000000000032 -1357.56703221134 -0.000000000069 -1357.56703221 18 1.353070253215e+03 -6.441683578459e+03 2.104712385649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.31965194e+00 -2.48534445e-01 -1.46655676e+00 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 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021329524 -0.008712302 0.034918886 -0.009366247 -0.000538186 -0.018080957 -0.076239503 0.002333162 -0.008007871 -0.065210859 0.028042629 0.000040081 0.026664720 -0.000494362 0.065173293 0.003127130 0.001017680 0.004223400 -0.005101788 0.015688351 -0.003923098 0.004523117 -0.010144356 -0.014239854 -0.013660031 0.006220280 -0.000420555 -0.001304158 0.001382659 0.004062790 -0.003587600 0.000598646 -0.003611494 0.006086050 -0.000657683 0.004964857 0.069973216 -0.003427962 -0.002292888 0.004074124 0.000865884 0.009947194 0.005918556 -0.003379817 -0.010653322 0.049769742 -0.030483521 -0.012192184 0.024411343 0.002919403 -0.010317389 -0.024940304 0.000711809 -0.046466849 0.000011516 -0.008108401 -0.006281168 0.006615873 0.007906394 0.005012636 0.012592093 -0.003931328 0.002438472 -0.001949982 -0.001099723 0.003707254 -0.001195680 0.003466969 0.004421680 0.000212830 0.001788268 0.002703452 -0.002883421 -0.000420367 0.002811734 -0.001210019 0.000259246 -0.002530039 0.000703779 -0.000652062 -0.001225376 -0.000682110 0.000361393 0.002044513 0.004769157 0.001670177 0.002062807 -0.001219913 0.002858850 -0.002465399 -0.002323646 -0.002114387 -0.004225371 0.006896981 -0.000905269 0.003198282 0.002845895 -0.000040773 -0.000616397 0.005197372 -0.002871040 -0.001094786 -0.001622461 0.000845138 -0.005158033 -0.000566246 -0.000955399 0.002071704 0.076239503 0.017208096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1357.58807849242 -1357.58808264353 -0.000004151111 -1357.58808258398 0.000000059550 -1357.58808266664 -0.000000082656 -1357.58808267715 -0.000000010512 -1357.58808267905 -0.000000001901 -1357.58808267922 -0.000000000168 -1357.58808267926 -0.000000000037 -1357.58808268 8 1.352050610384e+03 -6.384930921743e+03 2.077014192024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698163 -18.813852 -18.782393 -18.767545 -18.760863 -14.067984 -10.038767 -10.018529 -10.013060 -9.985828 -9.975799 -9.965105 -9.963532 -9.944287 -9.939443 -9.939308 -9.938956 -9.938543 -9.937500 -9.901301 -9.176714 -7.003132 -6.988388 -6.988338 -1.013776 -0.981833 -0.971296 -0.936959 -0.895337 -0.806781 -0.785927 -0.745204 -0.724529 -0.711220 -0.699418 -0.672641 -0.625897 -0.621561 -0.593979 -0.572301 -0.541349 -0.523678 -0.517016 -0.491247 -0.483109 -0.463079 -0.459952 -0.447898 -0.438913 -0.430426 -0.420676 -0.413932 -0.413664 -0.409200 -0.404129 -0.396688 -0.384399 -0.380118 -0.372319 -0.369045 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0.00126 0.00042 -0.00113 -0.00290 -0.03946 -0.00022 0.00004 0.03493 -0.07970 0.01117 0.00700 0.01849 0.02816 -0.14280 -0.01887 -0.04113 -0.00013 -0.02099 -0.00543 -0.00506 0.02673 -0.00278 0.02292 -0.00063 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22402 0.97417 1.01192 1.08747 0.92189 1.79837 1.80096 1.78784 0.22789 0.22777 0.22879 0.86540 0.89715 0.73063 0.87026 0.93874 0.67369 1.13240 0.85929 0.94874 0.90282 1.04033 1.22413 1.15088 0.25018 0.44051 0.34137 1.13258 0.85907 0.98441 0.86103 1.03798 1.09825 1.21992 0.22518 0.35090 0.38588 1.13255 0.85915 0.97823 0.85935 1.05425 1.15690 1.15512 0.23714 0.38847 0.40532 1.13253 0.85916 0.97457 0.85942 1.23664 1.05417 1.08498 0.39562 0.39263 0.26519 1.15921 0.83099 0.82014 0.73740 0.97468 1.04782 1.05546 0.11290 0.23204 0.23905 1.17430 0.81425 0.73148 0.65497 0.92262 0.86270 0.85368 0.19585 0.07976 0.13047 1.17425 0.81416 0.72509 0.66858 0.92672 0.87034 0.88841 0.18990 0.10094 0.14491 1.17440 0.81406 0.76445 0.34042 0.81531 0.80443 0.94526 -0.09001 0.17829 -0.20042 1.17435 0.81405 0.74858 0.55509 0.92120 0.79251 0.91263 0.12319 0.26116 0.09902 1.17433 0.81405 0.74841 0.53681 0.90459 0.80139 0.92439 0.04588 0.23839 0.15065 1.17433 0.81391 0.75247 0.47290 0.87847 0.81341 0.92485 -0.03236 0.19887 -0.23346 1.17468 0.81393 0.79578 0.31852 0.82012 0.77757 0.84048 0.04560 0.04723 0.05282 1.17441 0.81398 0.75471 0.57626 0.90319 0.74624 0.95345 0.07896 0.19626 0.15115 1.17440 0.81396 0.75310 0.58488 0.91245 0.75406 0.93820 0.08482 0.21161 0.11518 1.17455 0.81422 0.79620 0.39671 0.88315 0.79921 0.82280 0.09030 0.13721 0.15904 1.17439 0.81405 0.72721 0.84507 0.90558 0.92167 0.79558 0.20169 0.19559 0.13497 1.17460 0.81384 0.80307 0.23799 0.89117 0.74887 0.81209 0.07652 0.16404 0.09152 1.17445 0.81419 0.75134 0.60528 0.67191 0.91022 0.98915 0.03647 0.12478 0.17994 1.17423 0.81440 0.72793 0.67426 0.89645 0.88349 0.93847 0.17173 0.15106 0.23125 0.50100 0.19975 0.51362 0.25547 0.50397 0.24208 0.51241 0.24270 0.51276 0.22612 0.51545 0.23770 0.50904 0.21340 0.51094 0.21298 0.51208 0.29057 0.50375 0.21216 0.50230 0.20402 0.51601 0.26140 0.51000 0.25286 0.50688 0.27301 0.50861 0.26488 0.50819 0.24068 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 Cl O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.010808 -0.290643 -0.155197 -0.226495 -0.254916 -0.209692 -0.420080 -0.503289 0.453805 -0.401780 -0.338887 0.236621 0.313288 -0.348597 -0.342646 -0.073395 -0.715792 0.186282 -0.257724 -0.663269 0.299242 0.230915 0.253948 0.244886 0.261127 0.246857 0.277560 0.276078 0.197353 0.284089 0.293673 0.222590 0.237148 0.220115 0.226504 0.251128 0.00000 2.26864200e+00 -7.99731033e-01 -2.01023831e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7663 -2.0327 -5.1095 7.9680 -148.1527 -130.6590 -119.8273 4.7586 3.9017 7.7309 -15.2730 2.2206 13.0524 4.7586 3.9017 7.7309 369.9600 53.1925 -23.2449 70.8524 -27.1608 -99.6077 0.2282 41.8112 -13.1242 -11.0796 -8918.1979 -1939.8397 -1054.2464 -195.1176 198.2260 -20.1085 273.8961 260.8859 239.6793 -1940.7223 -1691.8746 -501.9367 173.6887 132.8595 -57.4561 0 -1357.5880827 8.12E-9 6.415E-6 -11.3550999,1.6509864,9.7041136,3.5378706,2.9008169,5.7477558 C01 [X(C14H16Cl1N1O4)] 2.268642 -0.799731 -2.0102383 @ -0.000009956 -0.000009315 0.000013525 -0.000006791 0.000013305 0.000006887 0.000002638 -0.000004169 -0.000001806 0.000005566 -0.000004008 0.000003003 -0.000003776 0.000008412 -0.000001062 0.000006732 -0.000004998 -0.000002471 -0.000006833 0.000007115 -0.000006111 0.000001999 -0.000012270 0.000013987 -0.000011882 -0.000005539 0.000006754 -0.000001893 0.000001119 -0.000001402 -0.000002834 -0.000001449 0.000000160 -0.000004683 0.000003268 -0.000008852 -0.000009649 0.000013287 -0.000000327 -0.000001722 -0.000002702 0.000001396 0.000002392 0.000002966 0.000002533 -0.000017151 0.000001013 -0.000002835 0.000022639 0.000001072 -0.000016086 0.000018789 -0.000017404 0.000001187 0.000001664 0.000005978 -0.000003935 -0.000005418 -0.000012697 -0.000001828 0.000001978 -0.000003099 -0.000001611 -0.000001297 -0.000000905 0.000001109 0.000004798 0.000003031 -0.000004359 0.000003625 0.000000532 -0.000007957 0.000001713 -0.000002517 0.000003613 0.000002952 0.000002685 -0.000001296 -0.000001477 0.000001033 0.000001098 -0.000000070 0.000001709 -0.000000913 0.000002109 -0.000001514 0.000001108 -0.000002478 -0.000003798 -0.000002618 0.000001440 -0.000002514 0.000001240 0.000003894 -0.000000016 0.000003511 0.000001414 0.000001076 0.000000035 0.000001778 0.000005326 0.000001629 -0.000000860 0.000007712 -0.000000323 0.000000650 0.000008271 0.000003019 281.60709999999983 AuxInfo=1/0/N:20,19,14,15,10,11,8,7,17,16,12,9,13,18,1,6,4,3,5,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:36ClOO1O1O1NCCC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s9;;s3s8;s10s12;s11s12;s4s6;s1s13;s2s5s12;s2;s19;s7;s7;s8;s8;s10;s11;s14;s15;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000254720 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H16ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.60709999999983 0 1 AuxInfo=1/0/N:20,19,14,15,10,11,8,7,17,16,12,9,13,18,1,6,4,3,5,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:36ClOO1O1O1NCCC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s9;;s3s8;s10s12;s11s12;s4s6;s1s13;s2s5s12;s2;s19;s7;s7;s8;s8;s10;s11;s14;s15;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5139.inp" -scrdir="/scratch/" chk=000254720-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 000254720 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000052 0.124479 0.028499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.226162e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1598.2780500824 240 556 240 78 78 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 36 36 36 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 0 281.60709999999983 AuxInfo=1/0/N:20,19,14,15,10,11,8,7,17,16,12,9,13,18,1,6,4,3,5,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:36ClOO1O1O1NCCC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s9;;s3s8;s10s12;s11s12;s4s6;s1s13;s2s5s12;s2;s19;s7;s7;s8;s8;s10;s11;s14;s15;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.654716 0.000000 3.059052 8.906375 0.000000 6.129558 8.627624 3.821325 0.000000 8.152959 2.337312 8.846975 8.448882 0.000000 5.282474 6.451477 3.537625 2.356262 6.539588 0.000000 5.268272 7.145583 2.991983 2.828875 7.573018 1.486794 0.000000 4.251426 7.072774 2.441084 4.064493 7.546571 2.527165 1.546307 0.000000 5.471860 5.052964 4.459265 3.637992 5.135610 1.431184 2.541770 3.084164 0.000000 5.352455 4.847709 5.007436 4.215654 4.295190 2.476210 3.771795 4.122172 1.424207 0.000000 6.269383 4.181326 5.309085 4.749090 4.887381 2.478505 3.015597 3.358299 1.422030 2.453909 0.000000 6.809763 2.393933 6.843885 6.372792 2.437701 4.275707 5.207527 5.292654 2.844563 2.453993 2.451234 0.000000 2.842272 7.788983 1.249520 4.143179 7.860722 3.084371 2.556974 1.540434 3.691947 4.296318 4.361331 5.841847 0.000000 6.074560 3.699974 6.201854 5.592898 2.889820 3.760761 4.942729 5.115202 2.452838 1.405934 2.822671 1.418434 5.352706 0.000000 6.885319 2.775089 6.442192 6.007824 3.713148 3.764616 4.394286 4.519012 2.454885 2.827968 1.406243 1.418645 5.398652 2.447301 0.000000 5.778167 7.409416 3.907325 1.255876 7.195437 1.408166 2.482493 3.667010 2.465827 2.985663 3.672695 5.131857 3.864482 4.347976 4.848477 0.000000 1.857239 7.285606 2.461037 5.278543 7.176008 3.907870 3.746691 2.571511 4.008434 4.228028 4.594877 5.477224 1.528439 4.985147 5.290302 4.757493 0.000000 7.825978 1.398298 8.207849 7.828571 1.257153 5.765158 6.671764 6.656243 4.334145 3.799419 3.832347 1.490249 7.164788 2.497718 2.549971 6.579286 6.612082 0.000000 9.848305 1.495937 10.324180 10.081900 2.765738 7.933008 8.638661 8.518766 6.524396 6.207555 5.675748 3.777047 9.191518 4.951821 4.269651 8.852693 8.578182 2.458961 0.000000 10.998160 2.489564 11.270881 10.542003 3.347106 8.547306 9.362065 9.462643 7.162038 6.818929 6.349571 4.488066 10.198179 5.571426 4.992966 9.320542 9.713395 3.226811 1.531213 0.000000 5.424844 8.204528 2.693901 2.284784 8.511717 2.078270 1.103585 2.183618 3.406503 4.491208 4.061059 6.187596 2.750605 5.775243 5.448492 2.464515 4.165031 7.668181 9.699156 10.385697 0.000000 6.259901 7.032851 3.994518 3.449835 7.761630 2.140962 1.106638 2.185478 2.911580 4.298612 2.921568 5.330305 3.507120 5.319950 4.289330 3.123008 4.627432 6.747575 8.513934 9.164947 1.787684 0.000000 4.793322 7.817944 2.782112 4.697807 8.489740 3.453567 2.157007 1.107974 4.093405 5.207484 4.166589 6.218766 2.146572 6.162881 5.309707 4.511311 3.225515 7.539908 9.241012 10.211303 2.515569 2.450871 0.000000 4.431398 6.117834 3.334622 4.794550 6.736285 2.818109 2.205066 1.104954 2.831064 3.822832 2.754700 4.523006 2.196387 4.559978 3.706367 4.147687 2.585353 5.797433 7.534565 8.547381 3.110693 2.565316 1.782674 0.000000 5.021325 5.819316 4.771755 3.888955 4.949058 2.711412 4.066258 4.447744 2.189173 1.094787 3.448841 3.441937 4.284433 2.167884 3.921867 2.771895 4.229897 4.664669 7.115182 7.695517 4.559189 4.779054 5.548635 4.364034 0.000000 6.694956 4.816134 5.357134 4.844666 5.844765 2.712795 2.739541 3.152312 2.185440 3.448594 1.094561 3.439265 4.446513 3.916992 2.166448 3.959738 4.917509 4.713397 6.278403 6.932069 3.784339 2.279389 3.717612 2.625331 4.359088 0.000000 6.347588 4.042594 6.845425 6.259939 2.549530 4.652565 5.896336 6.022488 3.451009 2.179750 3.917298 2.166754 6.061343 1.094852 3.431900 5.047286 5.531766 2.671738 5.059858 5.614954 6.658187 6.351527 7.092474 5.495010 2.508801 5.011620 0.000000 7.681473 2.412176 7.228429 6.895972 4.022184 4.650923 5.065503 5.111905 3.448277 3.921202 2.175408 2.172033 6.136477 3.434524 1.093291 5.787906 6.020524 2.767089 3.817495 4.556982 6.145587 4.770685 5.746219 4.214606 5.015027 2.500559 4.327261 0.000000 6.191975 7.109642 4.761016 2.080229 6.635709 2.101596 3.445135 4.526450 2.571444 2.611226 3.838231 4.801208 4.646388 3.862230 4.781761 1.109315 5.286330 6.158253 8.488151 8.843663 3.562352 4.007730 5.459805 4.829360 2.251730 4.349525 4.411594 5.778653 0.000000 2.425717 7.262172 3.178911 6.158301 7.398794 4.608179 4.232083 2.811836 4.584965 4.919999 4.865555 5.743942 2.171496 5.497399 5.438480 5.624696 1.104171 6.765893 8.495920 9.731984 4.747777 4.940174 3.197979 2.579249 5.097360 5.067764 6.083575 6.000785 6.191653 0.000000 2.427575 6.349283 3.155538 5.165315 6.099476 3.531498 3.749218 2.833598 3.297358 3.288522 3.921459 4.473018 2.164956 3.925025 4.459024 4.414032 1.104617 5.583849 7.633890 8.733304 4.343467 4.592471 3.721788 2.572389 3.359857 4.454567 4.439139 5.264404 4.748855 1.793705 0.000000 10.179270 2.055434 10.632680 10.612169 3.752966 8.381931 8.922047 8.697170 7.014528 6.867433 6.014067 4.423819 9.453391 5.700172 4.639659 9.412017 8.838588 3.280695 1.101728 2.198294 10.010247 8.720025 9.313656 7.662057 7.827365 6.467890 5.923460 3.977201 9.154934 8.624048 7.974722 0.000000 9.646528 2.122106 10.437690 10.387600 2.434720 8.261155 9.028769 8.810380 6.835441 6.325625 6.153002 4.017320 9.313298 4.989563 4.768904 9.142612 8.544596 2.576318 1.104005 2.189225 10.070983 9.028824 9.582698 7.827768 7.131756 6.865732 4.890992 4.499004 8.730739 8.473656 7.571747 1.810416 0.000000 11.901204 3.443473 12.300974 11.642477 4.150245 9.640708 10.439955 10.491399 8.248541 7.872704 7.426823 5.535298 11.209757 6.590390 6.056609 10.417720 10.660221 4.201511 2.169301 1.105820 11.471985 10.236751 11.221267 9.548924 8.725443 7.989328 6.551736 5.572656 9.927380 10.633316 9.682909 2.539274 2.551838 0.000000 11.295831 2.724351 11.280731 10.360788 4.033018 8.396274 9.138787 9.344910 7.074016 6.921760 6.142640 4.632970 10.221611 5.805411 4.860228 9.179226 9.887149 3.628343 2.184521 1.103612 10.155892 8.820130 10.034018 8.457109 7.858656 6.588107 6.019916 4.292337 8.754825 9.900625 8.949893 2.552325 3.106945 1.790016 0.000000 10.842107 2.796430 11.131369 10.182568 2.884439 8.321935 9.283216 9.481921 6.942157 6.432618 6.319380 4.289385 10.123267 5.156689 5.021762 8.954807 9.650298 3.044381 2.181063 1.102654 10.257936 9.165302 10.312776 8.635212 7.214964 7.016530 5.054192 4.809954 8.366318 9.788677 8.619658 3.110262 2.512395 1.788455 1.796291 0.000000 C14H16ClNO4 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 0 281.60709999999983 AuxInfo=1/0/N:20,19,14,15,10,11,8,7,17,16,12,9,13,18,1,6,4,3,5,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:36ClOO1O1O1NCCC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s9;;s3s8;s10s12;s11s12;s4s6;s1s13;s2s5s12;s2;s19;s7;s7;s8;s8;s10;s11;s14;s15;s16;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4700593 0.1319274 0.1164056 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= 12246 NPrTT= 61892 LenC2= 10244 LenP2D= 32352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.94D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1357.17537601554 -1356.83585403661 0.339521978926 -1357.44606092099 -0.610206884386 -1357.52611206215 -0.080051141158 -1357.56999493664 -0.043882874490 -1357.58606343327 -0.016068496627 -1357.58768815478 -0.001624721508 -1357.58781797359 -0.000129818809 -1357.58784337252 -0.000025398938 -1357.58785062921 -0.000007256688 -1357.58802111552 -0.000170486307 -1357.58802056692 0.000000548603 -1357.58802154591 -0.000000978991 -1357.58802160732 -0.000000061411 -1357.58802170143 -0.000000094111 -1357.58802170601 -0.000000004579 -1357.58802170624 -0.000000000234 -1357.58802170631 -0.000000000071 -1357.58802170628 0.000000000031 -1357.58802171 19 1.352050958597e+03 -6.384931584622e+03 2.077014554237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207062. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.44D+02 1.71D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.75D+02 2.09D+00. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 5.72D-01 5.25D-02. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 4.75D-04 1.99D-03. 82 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 9.93D-08 2.14D-05. 8 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 7.26D-12 2.42D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.01D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 524 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.586 41.016 147.039 16.119 -12.617 156.410 452.221 109.134 247.867 44.366 -42.635 326.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2756.300S 2018-02-14T00:37:57.000+01:00 -100.69816 -18.81386 -18.78239 -18.76754 -18.76086 -14.06796 -10.03876 -10.01853 -10.01306 -9.98581 -9.97580 -9.96511 -9.96352 -9.94428 -9.93944 -9.93930 -9.93895 -9.93854 -9.93749 -9.90131 -9.17671 -7.00313 -6.98838 -6.98833 -1.01378 -0.98183 -0.97129 -0.93696 -0.89533 -0.80678 -0.78593 -0.74520 -0.72453 -0.71122 -0.69942 -0.67264 -0.62590 -0.62156 -0.59398 -0.57230 -0.54135 -0.52368 -0.51701 -0.49125 -0.48311 -0.46307 -0.45995 -0.44790 -0.43891 -0.43043 -0.42068 -0.41393 -0.41366 -0.40920 -0.40413 -0.39669 -0.38440 -0.38012 -0.37232 -0.36904 -0.36377 -0.35690 -0.35210 -0.34560 -0.34145 -0.33506 -0.33148 -0.32997 -0.30246 -0.27980 -0.26655 -0.26226 -0.26114 -0.25882 -0.23908 -0.22704 -0.22593 -0.22258 -0.10286 -0.08955 -0.06997 -0.05203 -0.03296 -0.01142 0.04162 0.05921 0.06037 0.08024 0.08128 0.08562 0.09182 0.09638 0.09774 0.10421 0.10925 0.12014 0.12731 0.13591 0.13966 0.14311 0.14581 0.15109 0.15327 0.15905 0.16155 0.17722 0.17999 0.18320 0.18482 0.18899 0.19566 0.20425 0.21505 0.22761 0.23614 0.23832 0.24735 0.25171 0.25997 0.26745 0.26937 0.28192 0.28613 0.29205 0.29731 0.30612 0.30960 0.31829 0.32306 0.33508 0.33736 0.34146 0.34576 0.35419 0.35669 0.36351 0.36506 0.37324 0.38460 0.38825 0.39275 0.40547 0.41454 0.42201 0.43028 0.45332 0.45557 0.45866 0.46425 0.47879 0.49104 0.49256 0.50729 0.51622 0.51787 0.53562 0.56026 0.59236 0.59596 0.60360 0.61319 0.63614 0.63729 0.65871 0.68073 0.68535 0.69629 0.70154 0.71536 0.74956 0.75437 0.76022 0.77450 0.79251 0.80087 0.81078 0.82228 0.83568 0.85696 0.86435 0.88049 0.88382 0.90216 0.90934 0.91332 0.91944 0.93250 0.94250 0.96637 0.97424 0.98685 1.02325 1.03552 1.03638 1.06692 1.07489 1.08225 1.09336 1.11656 1.12484 1.14332 1.16676 1.17339 1.18173 1.21068 1.23999 1.26179 1.26418 1.32316 1.38554 1.47338 1.51790 1.61712 1.66836 1.68662 1.74797 5.89448 5.90271 5.91261 8.67028 22.25671 22.38575 22.41442 22.47291 22.48192 22.52460 22.54843 22.56521 22.56982 22.60506 22.61629 22.64180 22.70252 22.75402 31.50885 41.50272 41.50610 41.53243 41.54899 217.54711 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 Cl O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.010837 -0.290662 -0.155198 -0.226468 -0.254934 -0.209520 -0.420094 -0.503372 0.454064 -0.401836 -0.339121 0.236737 0.313301 -0.348686 -0.342758 -0.073513 -0.715762 0.186348 -0.257720 -0.663337 0.299242 0.230904 0.253972 0.244883 0.261135 0.246887 0.277561 0.276128 0.197334 0.284077 0.293681 0.222586 0.237163 0.220132 0.226526 0.251156 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 18 19 20 Cl O O O O N C C C C C C C C C C C C C C -0.010837 -0.290662 -0.155198 -0.226468 -0.254934 -0.209520 0.110052 -0.004517 0.454064 -0.140701 -0.092233 0.236737 0.313301 -0.071125 -0.066630 0.123822 -0.138004 0.186348 0.202029 0.034477 0.00000 2.38010957e+00 -9.64060816e-03 2.04042585e+00 2.64586233e+02 4.10156584e+01 1.47039003e+02 1.61189632e+01 -1.26167105e+01 1.56409830e+02 -7.7288 -4.6787 0.0010 0.0011 0.0021 1.9943 9.8863 12.2754 27.3349 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8344 12.2452 27.2837 40.2978 55.9706 58.0113 76.8990 86.5420 91.9601 105.2374 136.2953 160.5069 180.5522 208.8212 219.6983 266.4223 291.8008 302.0027 309.7581 323.6741 333.7975 382.8703 414.4749 433.3028 444.8804 477.1545 478.9134 503.6818 541.0873 615.4050 629.8326 679.7278 683.6636 724.9962 736.5729 756.3697 760.5089 796.8104 817.2220 835.2964 839.9586 846.7691 858.5787 918.6021 958.1055 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