Gaussian 09 GINC-KIMIK2019 CBGUSER 000043563 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 269.64099999999985 0 1 AuxInfo=1/0/N:20,13,9,14,15,16,17,18,6,11,12,8,4,19,5,7,10,1,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34ClON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s2s7;s3s4;s3s7;s9;s10s13;s8;s8;s15;s16;s1s17s18;s2;s6;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21285.inp" -scrdir="/scratch/" chk=000043563.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000043563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 12 12 12 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 34.9688527 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 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 3 0 2 0 0 0 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 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 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 15 15 16 16 17 17 18 18 20 20 20 19 10 20 11 12 5 6 11 7 9 8 21 22 10 12 15 16 13 23 14 24 25 14 26 27 17 28 18 29 19 30 19 31 32 33 34 1.721 1.3646 1.4252 1.35 1.3521 1.3998 1.4928 1.3865 1.4101 1.4045 1.5105 1.0987 1.0948 1.4047 1.3964 1.3855 1.3855 1.396 1.0824 1.3948 1.0859 1.0862 1.393 1.0863 1.0867 1.3949 1.0812 1.3948 1.0862 1.3949 1.0871 1.3948 1.0871 1.0945 1.0947 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 5 5 6 4 4 7 4 4 4 8 8 21 5 5 10 6 6 15 5 5 13 2 2 7 3 3 4 3 3 7 9 9 14 10 10 13 8 8 17 8 8 18 15 15 19 16 16 19 1 1 17 2 2 2 32 32 33 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 20 20 20 20 12 6 11 11 7 9 9 8 21 22 21 22 22 10 12 12 15 16 16 13 23 23 7 14 14 4 24 24 7 25 25 14 26 26 13 27 27 17 28 28 18 29 29 19 30 30 19 31 31 17 18 18 32 33 34 33 34 34 116.9452 116.4162 122.9173 118.4727 118.61 118.9476 121.9302 119.1222 106.7401 110.5315 113.7448 109.9767 111.8718 104.0026 119.8251 117.4824 122.6925 119.3315 119.3145 121.3539 120.5698 123.1652 116.1301 121.3438 118.359 120.2972 124.2227 114.1758 121.6009 124.4584 113.6786 121.8622 120.1403 119.9465 119.906 120.0453 120.4122 119.5419 119.3148 122.9199 117.7012 119.3252 121.3995 119.2748 120.0093 119.2148 120.7731 120.0032 119.1985 120.7983 119.9995 120.0069 119.9936 111.0825 110.33 108.2541 109.9362 108.5886 108.5797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 10 10 10 12 12 11 11 6 6 11 11 5 5 5 11 11 11 5 5 6 6 4 4 9 9 4 4 7 7 4 4 21 21 22 22 5 5 12 12 5 5 10 10 6 6 16 16 6 6 15 15 5 5 23 23 2 2 7 7 9 9 26 26 8 8 28 28 8 8 29 29 15 15 30 30 16 16 31 31 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 20 20 20 11 11 12 12 5 5 5 5 6 6 6 6 6 6 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 14 32 33 34 4 24 7 25 7 9 7 9 8 21 22 8 21 22 3 24 3 24 10 12 10 12 13 23 13 23 15 16 15 16 15 16 2 14 2 14 3 25 3 25 17 28 17 28 18 29 18 29 14 26 14 26 13 27 13 27 10 27 10 27 19 30 19 30 19 31 19 31 1 18 1 18 1 17 1 17 -89.9969 90.0228 57.3246 -64.8532 176.4614 0.0017 179.7411 -0.0199 -179.7126 179.9897 -0.0153 -0.0156 179.9794 -89.9962 150.4264 33.8736 90.0091 -29.5684 -146.1212 0.0158 -179.7051 -179.9892 0.2899 179.9894 -0.0007 -0.0057 -179.9958 -179.9976 -4.3852 -0.0026 175.6098 89.9998 -89.9317 -150.0647 30.0039 -35.0185 145.0501 -179.9686 0.0113 0.0209 -179.9992 0.0195 179.6881 -179.9703 -0.3017 -179.9383 3.0433 -0.0083 -177.0267 179.9454 -0.3276 0.0153 179.7424 0.0055 179.0335 -175.9041 3.124 179.9721 0.2487 -0.0084 -179.7318 0.0001 179.7259 -179.0284 0.6974 0.0006 -179.3961 177.1738 -2.2229 -0.0147 179.9491 -179.7476 0.2162 179.9469 -0.0001 -0.6659 179.387 -179.9398 0.0072 0.0969 -179.956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10222 LenP2D= 33255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.50D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00511 0.00954 0.01617 0.01675 0.01736 0.02056 0.02062 0.02103 0.02117 0.02153 0.02158 0.02159 0.02161 0.02162 0.02166 0.02177 0.02192 0.02222 0.02232 0.02234 0.02270 0.02296 0.02325 0.02363 0.02465 0.02543 0.05694 0.06595 0.10172 0.10453 0.10681 0.13815 0.14404 0.15423 0.15828 0.15999 0.16003 0.16007 0.16022 0.16044 0.16070 0.16158 0.16288 0.16617 0.19500 0.21716 0.22079 0.22117 0.23139 0.23340 0.23478 0.23631 0.24659 0.24962 0.25021 0.25122 0.26384 0.28112 0.29465 0.32134 0.32770 0.33925 0.33964 0.34418 0.34486 0.34612 0.34631 0.35151 0.35198 0.35250 0.35280 0.35315 0.35394 0.35693 0.35945 0.36002 0.39238 0.40489 0.41952 0.42507 0.42946 0.44083 0.44436 0.45966 0.46288 0.46540 0.46799 0.47053 0.47427 0.48026 0.49672 0.50402 0.51694 0.54258 0.54804 RFO step: Lambda=-5.95993113D-08. 1 2 3 0.00160772 0.00000120 0.00000000 0.00000050 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 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 3.45175 2.64248 2.77047 2.61510 2.54751 2.73069 2.87575 2.64745 2.73323 2.70999 2.89567 2.09461 2.09360 2.72746 2.70887 2.67881 2.67927 2.63718 2.06558 2.64866 2.07325 2.06709 2.69839 2.07055 2.06640 2.67104 2.07312 2.66920 2.07058 2.65928 2.06720 2.66072 2.06735 2.09165 2.09184 2.07756 2.05570 2.04388 2.12886 2.06091 2.09331 2.04924 2.15513 2.07878 2.01634 1.88252 1.91746 1.89274 1.89854 1.84879 2.08154 2.07387 2.12777 2.09974 2.11557 2.06728 2.09452 2.09312 2.09543 2.00576 2.17385 2.10357 2.18230 2.00521 2.09567 2.15612 2.04099 2.08608 2.12372 2.09002 2.06943 2.08423 2.11754 2.08142 2.11768 2.08995 2.07555 2.11436 2.08828 2.08052 2.06951 2.11069 2.10298 2.07318 2.10826 2.10175 2.07889 2.07993 2.12436 1.93921 1.93896 1.83353 1.91580 1.91769 1.91720 3.13922 -0.00164 1.06975 -1.06849 -3.14060 -0.00683 3.13184 -0.00081 -3.13979 -3.12600 0.00767 0.00021 3.13388 -1.19568 2.96718 0.95967 1.96157 -0.15875 -2.16627 0.00707 -3.13146 3.13360 -0.00492 3.13186 -0.00697 -0.00217 -3.14099 -3.13048 0.02775 0.00306 -3.12189 2.48632 -0.69297 -1.68205 1.42185 0.32105 -2.85823 -3.14110 -0.00022 -0.00237 3.13852 0.00761 -3.13667 -3.13114 0.00777 3.10201 -0.03566 -0.00293 -3.14059 -3.10164 0.04730 0.00295 -3.13130 -0.00159 -3.13891 3.12334 -0.01398 -3.14065 -0.00167 0.00172 3.14070 -0.00083 -3.13986 3.13653 -0.00250 0.00098 3.14048 3.13867 -0.00501 -0.00103 -3.14084 3.13325 -0.00656 3.14105 0.00104 0.00153 -3.13848 -3.14102 -0.00102 -0.00120 3.13881 0.00004 0.00000 -0.00004 -0.00003 0.00004 -0.00008 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 0.00001 -0.00001 0.00004 -0.00013 0.00004 0.00004 -0.00007 -0.00005 -0.00015 0.00002 0.00003 -0.00007 -0.00003 -0.00004 -0.00004 0.00002 0.00001 0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00001 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0.00008 -0.00009 0.00001 -0.00010 0.00009 -0.00003 0.00031 0.00020 0.00016 0.00005 -0.00004 0.00007 0.00008 0.00018 -0.00004 0.00012 -0.00009 0.00007 -0.00004 -0.00010 0.00013 0.00007 0.00011 0.00008 -0.00005 -0.00008 -0.00008 -0.00004 -0.00002 0.00002 0.00008 -0.00001 -0.00010 -0.00006 0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00002 0.00000 0.00005 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00006 0.00002 -0.00001 0.00006 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00003 -0.00004 0.00002 -0.00006 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00010 -0.00003 -0.00004 -0.00003 -0.00002 -0.00007 0.00019 -0.00031 -0.00034 -0.00035 0.00007 0.00021 0.00013 -0.00002 -0.00029 -0.00020 -0.00022 -0.00013 0.00015 0.00009 0.00010 0.00008 0.00003 0.00004 -0.00002 -0.00017 0.00004 -0.00010 0.00025 0.00041 0.00016 0.00032 0.00010 0.00015 0.00019 0.00024 -0.00095 -0.00090 -0.00091 -0.00087 -0.00089 -0.00085 -0.00011 -0.00036 -0.00027 -0.00052 -0.00038 -0.00022 -0.00022 -0.00006 0.00011 0.00005 0.00007 0.00001 -0.00020 -0.00002 -0.00015 0.00003 -0.00037 -0.00009 -0.00042 -0.00014 -0.00008 -0.00003 0.00019 0.00024 0.00017 0.00012 -0.00010 -0.00015 0.00007 -0.00019 0.00013 -0.00013 0.00010 0.00017 -0.00008 -0.00001 -0.00014 -0.00013 0.00011 0.00013 0.00006 0.00004 -0.00001 -0.00002 0.00016 -0.00001 -0.00010 -0.00007 0.00007 -0.00015 0.00004 0.00007 -0.00005 -0.00001 -0.00011 0.00000 0.00003 -0.00008 -0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00002 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-0.00006 -0.00035 -0.00019 -0.00033 -0.00017 0.00023 0.00017 0.00035 0.00029 0.00014 0.00019 -0.00002 0.00003 0.00003 -0.00006 0.00004 -0.00005 0.00006 0.00007 0.00005 0.00005 -0.00003 -0.00005 0.00006 0.00005 -0.00002 0.00000 -0.00003 -0.00001 3.45191 2.64248 2.77038 2.61504 2.54758 2.73054 2.87578 2.64752 2.73318 2.70997 2.89557 2.09461 2.09363 2.72737 2.70883 2.67876 2.67926 2.63720 2.06557 2.64871 2.07325 2.06708 2.69836 2.07054 2.06639 2.67107 2.07313 2.66922 2.07058 2.65925 2.06719 2.66069 2.06734 2.09169 2.09182 2.07756 2.05565 2.04387 2.12894 2.06091 2.09323 2.04930 2.15506 2.07880 2.01632 1.88244 1.91742 1.89289 1.89858 1.84875 2.08157 2.07385 2.12776 2.09980 2.11547 2.06733 2.09450 2.09313 2.09544 2.00587 2.17376 2.10355 2.18229 2.00524 2.09565 2.15612 2.04090 2.08616 2.12371 2.09004 2.06943 2.08424 2.11752 2.08142 2.11766 2.08997 2.07555 2.11435 2.08829 2.08052 2.06946 2.11071 2.10302 2.07312 2.10828 2.10178 2.07884 2.07990 2.12445 1.93922 1.93897 1.83358 1.91576 1.91753 1.91734 3.13883 -0.00191 1.07019 -1.06801 -3.14032 -0.00646 3.13229 -0.00079 -3.13982 -3.12622 0.00744 -0.00006 3.13359 -1.19426 2.96849 0.96109 1.96305 -0.15738 -2.16478 0.00684 -3.13178 3.13331 -0.00531 3.13223 -0.00635 -0.00178 -3.14037 -3.13038 0.02783 0.00315 -3.12183 2.48426 -0.69502 -1.68412 1.41979 0.31904 -2.86024 3.14159 -0.00082 -0.00311 3.13767 0.00710 -3.13712 -3.13140 0.00756 3.10204 -0.03563 -0.00290 -3.14057 -3.10172 0.04724 0.00287 -3.13136 -0.00195 -3.13910 3.12301 -0.01415 -3.14042 -0.00150 0.00207 3.14099 -0.00070 -3.13967 3.13651 -0.00247 0.00101 3.14042 3.13871 -0.00506 -0.00097 -3.14077 3.13330 -0.00651 3.14102 0.00100 0.00160 -3.13843 -3.14104 -0.00102 -0.00123 3.13880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.006442 0.001607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.133457e-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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 15 15 16 16 17 17 18 18 20 20 20 19 10 20 11 12 5 6 11 7 9 8 21 22 10 12 15 16 13 23 14 24 25 14 26 27 17 28 18 29 19 30 19 31 32 33 34 1.8266 1.3983 1.4661 1.3839 1.3481 1.445 1.5218 1.401 1.4464 1.4341 1.5323 1.1084 1.1079 1.4433 1.4335 1.4176 1.4178 1.3955 1.0931 1.4016 1.0971 1.0939 1.4279 1.0957 1.0935 1.4135 1.097 1.4125 1.0957 1.4072 1.0939 1.408 1.094 1.1069 1.107 1.0994 -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 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 10 11 5 5 6 4 4 7 4 4 4 8 8 21 5 5 10 6 6 15 5 5 13 2 2 7 3 3 4 3 3 7 9 9 14 10 10 13 8 8 17 8 8 18 15 15 19 16 16 19 1 1 17 2 2 2 32 32 33 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 20 20 20 20 12 6 11 11 7 9 9 8 21 22 21 22 22 10 12 12 15 16 16 13 23 23 7 14 14 4 24 24 7 25 25 14 26 26 13 27 27 17 28 28 18 29 29 19 30 30 19 31 31 17 18 18 32 33 34 33 34 34 117.7829 117.1058 121.9748 118.0815 119.9379 117.4129 123.48 119.1055 115.5279 107.8606 109.8625 108.4457 108.7785 105.928 119.2635 118.824 121.9124 120.3064 121.213 118.4464 120.0071 119.9268 120.0593 114.9216 124.5524 120.5259 125.0367 114.89 120.0731 123.5366 116.9398 119.5234 121.6803 119.7495 118.5698 119.4175 121.326 119.2563 121.334 119.7455 118.9202 121.1441 119.6496 119.2049 118.5741 120.9338 120.4919 118.7843 120.7944 120.4212 119.1118 119.1714 121.7168 111.1087 111.094 105.0534 109.7675 109.8756 109.8474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 10 10 10 12 12 11 11 6 6 11 11 5 5 5 11 11 11 5 5 6 6 4 4 9 9 4 4 7 7 4 4 21 21 22 22 5 5 12 12 5 5 10 10 6 6 16 16 6 6 15 15 5 5 23 23 2 2 7 7 9 9 26 26 8 8 28 28 8 8 29 29 15 15 30 30 16 16 31 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 20 20 20 11 11 12 12 5 5 5 5 6 6 6 6 6 6 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 14 32 33 34 4 24 7 25 7 9 7 9 8 21 22 8 21 22 3 24 3 24 10 12 10 12 13 23 13 23 15 16 15 16 15 16 2 14 2 14 3 25 3 25 17 28 17 28 18 29 18 29 14 26 14 26 13 27 13 27 10 27 10 27 19 30 19 30 19 31 19 31 1 18 1 18 1 17 1 179.8641 -0.0937 61.2923 -61.2202 -179.9433 -0.3913 179.441 -0.0466 -179.8966 -179.1069 0.4392 0.0118 179.5579 -68.5076 170.007 54.9848 112.3897 -9.0957 -124.1179 0.405 -179.4193 179.5422 -0.282 179.4425 -0.3991 -0.1242 -179.9657 -179.3633 1.5902 0.1755 -178.8711 142.4554 -39.7041 -96.3744 81.4661 18.3948 -163.7647 180.028 -0.0124 -0.1356 179.8241 0.4359 -179.7178 -179.4013 0.445 177.7319 -2.0429 -0.1677 -179.9425 -177.7107 2.7102 0.169 -179.4102 -0.0912 -179.8462 178.954 -0.8009 -179.9459 -0.0957 0.0985 179.9487 -0.0476 -179.901 179.7101 -0.1432 0.0559 179.9365 179.8326 -0.2869 -0.059 -179.9571 179.522 -0.3761 179.9689 0.0597 0.0879 -179.8214 -179.9674 -0.0582 -0.0689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.64099999999985 AuxInfo=1/0/N:20,13,9,14,15,16,17,18,6,11,12,8,4,19,5,7,10,1,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34ClON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s2s7;s3s4;s3s7;s9;s10s13;s8;s8;s15;s16;s1s17s18;s2;s6;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.722195 0.000000 7.884364 4.220477 0.000000 6.588011 4.834750 2.418753 0.000000 7.089123 3.692592 2.815425 1.399828 0.000000 6.002334 6.202990 3.751282 1.492769 2.541454 0.000000 7.949914 2.414413 2.431963 2.420490 1.410124 3.815511 0.000000 4.491880 6.768328 4.404454 2.410126 3.271241 1.510454 4.474767 0.000000 7.104420 4.156477 4.219743 2.451894 1.404501 2.954492 2.426687 3.528783 0.000000 8.723892 1.364570 3.715275 3.706010 2.435563 4.976599 1.404704 5.559875 2.792305 0.000000 7.042373 4.989405 1.350041 1.386476 2.394237 2.476448 2.743371 3.208018 3.697588 4.148031 0.000000 8.269611 2.868760 1.352062 2.732087 2.399104 4.222188 1.396383 4.876127 3.684684 2.458051 2.296699 0.000000 7.961280 3.647152 5.060893 3.723185 2.432233 4.350478 2.800915 4.830522 1.395990 2.414854 4.825624 4.196579 0.000000 8.727755 2.369735 4.860019 4.209356 2.809756 5.189531 2.428071 5.704996 2.417038 1.394802 5.005371 3.722405 1.392995 0.000000 4.000159 6.838715 5.291211 3.219035 3.565541 2.500267 4.777148 1.385488 3.340675 5.585287 4.247949 5.466722 4.422947 5.437027 0.000000 4.000060 7.570666 4.633176 3.218213 4.287603 2.500087 5.292991 1.385532 4.793257 6.482929 3.486608 5.375034 6.078581 6.816029 2.415976 0.000000 2.703320 7.711857 6.233128 4.428336 4.750911 3.782000 5.814244 2.399552 4.532290 6.542701 5.274883 6.427611 5.438258 6.378551 1.394918 2.789572 0.000000 2.703364 8.367829 5.685302 4.427792 5.314315 3.781897 6.245057 2.399650 5.688291 7.323961 4.683670 6.349907 6.852809 7.588341 2.789773 1.394842 2.415828 0.000000 1.720992 8.432053 6.404341 4.922643 5.507828 4.281342 6.472699 2.770889 5.580357 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10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74381 1.22405 0.97425 1.01004 1.08672 0.92237 1.79297 1.80024 1.79589 0.22786 0.22711 0.22777 0.80195 0.89625 0.83744 0.74446 0.88143 0.81176 1.13215 0.85961 0.92943 0.88901 1.14203 1.34234 1.00725 0.34392 0.46260 0.16570 1.15977 0.83028 0.89187 0.74073 0.91153 1.09259 0.92214 -0.03174 0.23846 0.21825 1.17430 0.81374 0.75655 0.36070 0.87595 0.91324 0.83524 -0.12901 -0.08607 0.05886 1.17425 0.81367 0.75687 0.41154 0.89763 0.91822 0.84471 -0.10845 -0.04227 0.04210 1.17414 0.81411 0.71558 0.77506 0.88287 0.94249 0.90469 0.11269 0.29823 0.16777 1.17420 0.81368 0.75541 0.38306 0.90295 0.92033 0.85733 -0.09270 -0.00104 0.07876 1.17435 0.81391 0.75875 0.34035 0.84811 0.92820 0.83558 0.02848 -0.25892 0.00688 1.17430 0.81394 0.75063 0.54357 0.90178 0.89857 0.84555 0.16604 0.09321 0.21793 1.17435 0.81380 0.77041 0.31222 0.79602 0.93937 0.83280 0.00074 0.04795 0.10319 1.17433 0.81400 0.76154 0.52824 0.87434 0.93028 0.81913 0.20792 0.21974 0.21316 1.17434 0.81397 0.76035 0.55762 0.89428 0.87582 0.84122 0.19895 0.19256 0.21698 1.17437 0.81405 0.75518 0.52223 0.88160 0.91929 0.82476 0.02463 0.16467 0.16624 1.17432 0.81402 0.75210 0.53790 0.90402 0.90648 0.83532 0.17618 0.14425 0.15821 1.17433 0.81398 0.75437 0.51369 0.86621 0.93448 0.84549 0.14847 0.07132 0.21461 1.17433 0.81400 0.75291 0.52957 0.85945 0.94704 0.83586 0.11573 0.21573 0.15004 1.17435 0.81403 0.75260 0.50551 0.85411 0.94760 0.83185 0.06663 0.16472 0.10690 1.17435 0.81404 0.75311 0.50259 0.87499 0.91318 0.84517 0.16510 -0.03154 0.19356 1.17435 0.81399 0.75110 0.62638 0.83002 0.93974 0.83707 0.07718 0.01357 0.12597 1.17431 0.81432 0.74859 0.67481 0.98561 0.95254 0.72259 0.21513 0.18339 0.06663 0.51526 0.24466 0.51756 0.24398 0.52476 0.24260 0.52365 0.22642 0.51974 0.20336 0.52033 0.24376 0.51584 0.22834 0.52245 0.25302 0.51942 0.23946 0.51674 0.23145 0.51626 0.23074 0.51833 0.25558 0.51873 0.25988 0.51664 0.24295 -0.3657 2.5710 1.1268 2.8308 -132.2170 -120.0310 -117.5337 -14.8698 9.9665 -0.4769 -8.9564 3.2296 5.7269 -14.8698 9.9665 -0.4769 -147.7498 7.4003 34.8404 -18.6526 -14.1625 -16.0715 -63.4293 -2.5071 34.4269 14.1331 -7567.3221 -1563.1003 -1090.5826 -313.0915 322.5867 -230.6306 34.1941 233.2568 44.8448 -1371.2326 -1307.8574 -441.0690 36.4446 35.2992 -75.3305 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 0 269.64099999999985 AuxInfo=1/0/N:20,13,9,14,15,16,17,18,6,11,12,8,4,19,5,7,10,1,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34ClON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s2s7;s3s4;s3s7;s9;s10s13;s8;s8;s15;s16;s1s17s18;s2;s6;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.143869 0.000000 8.856900 4.137840 0.000000 6.999507 4.865259 2.470593 0.000000 7.275144 3.729027 2.879160 1.445018 0.000000 6.182019 6.273141 3.839621 1.521781 2.594771 0.000000 8.366457 2.395700 2.451000 2.470735 1.446363 3.890634 0.000000 4.650392 6.893786 4.824509 2.583344 3.295350 1.532325 4.619037 0.000000 6.856438 4.244947 4.312251 2.535925 1.434064 3.043458 2.483212 3.355163 0.000000 8.983430 1.398341 3.763987 3.794397 2.493190 5.086721 1.443308 5.652662 2.849454 0.000000 7.864966 4.957149 1.383852 1.400971 2.440636 2.531107 2.770813 3.600915 3.781507 4.213980 0.000000 9.053604 2.790776 1.348084 2.802898 2.479110 4.322207 1.433472 5.196850 3.785723 2.515026 2.330751 0.000000 7.596028 3.758390 5.123150 3.795485 2.450668 4.438498 2.836060 4.652718 1.395535 2.443262 4.889032 4.269248 0.000000 8.641906 2.478518 4.920888 4.306480 2.862762 5.308147 2.470359 5.670655 2.465676 1.401609 5.081537 3.789728 1.427926 0.000000 4.108738 7.903590 6.170432 3.805089 4.309388 2.559252 5.712859 1.417567 3.941012 6.579542 4.930686 6.460136 5.105812 6.332007 0.000000 4.110506 6.862450 4.790605 3.055668 3.678231 2.570975 4.739863 1.417808 3.923248 5.750255 3.760533 5.165314 5.071495 5.892829 2.436061 0.000000 2.796035 8.768826 7.240931 4.987760 5.375391 3.867825 6.707653 2.468047 4.889938 7.461556 6.060833 7.485199 5.877303 7.110746 1.413452 2.828228 0.000000 2.797499 7.832832 6.094531 4.434946 4.877198 3.873336 5.891225 2.465111 4.873673 6.733041 5.142741 6.388479 5.845717 6.717480 2.823824 1.412482 2.458868 0.000000 1.826587 8.717490 7.184790 5.216725 5.589955 4.355526 6.762315 2.823805 5.273505 7.509941 6.123619 7.431436 6.195308 7.267945 2.425046 2.427506 1.407229 1.407993 0.000000 10.992262 1.466071 5.602710 6.199645 4.944497 7.535402 3.745211 8.059991 5.151528 2.452731 6.400579 4.256364 4.307345 2.880185 8.952634 8.027042 9.732859 8.879388 9.681589 0.000000 6.592775 6.995173 3.953451 2.139879 3.473259 1.108418 4.604532 2.156714 4.111241 5.913749 2.572107 4.735766 5.499764 6.284060 3.104942 3.008366 4.352910 4.281729 4.802253 8.330345 0.000000 6.623508 6.514464 4.497447 2.165384 2.866397 1.107887 4.220079 2.160651 2.958614 5.262656 3.274906 4.831442 4.291474 5.295338 2.635181 3.449161 4.042541 4.617613 4.828436 7.687162 1.769182 0.000000 6.184923 5.337851 4.973603 2.788634 2.194391 2.701423 3.476532 2.768539 1.093056 3.942299 4.173319 4.669228 2.161115 3.452888 3.034559 3.594962 3.999716 4.441949 4.591316 6.219026 3.797798 2.429941 0.000000 7.978807 6.009254 2.096833 2.169519 3.445209 2.735252 3.866834 3.782388 4.694505 5.309613 1.097118 3.296930 5.889730 6.163777 5.082209 3.931326 6.196093 5.282057 6.254608 7.463211 2.310797 3.536390 4.915059 0.000000 9.957935 2.442882 2.085671 3.896570 3.471579 5.415123 2.190147 6.262294 4.668724 2.749102 3.315502 1.093859 4.914942 4.143601 7.528347 6.140507 8.515090 7.303170 8.394193 3.824095 5.796376 5.908211 5.626520 4.175373 0.000000 7.576204 4.646929 6.197690 4.690550 3.444752 5.088919 3.931654 5.119094 2.159983 3.426016 5.878423 5.364912 1.095688 2.176222 5.290901 5.602955 5.913671 6.195647 6.323639 4.948549 6.180782 4.805697 2.486773 6.835820 5.992763 0.000000 9.325766 2.771760 5.899386 5.399859 3.955821 6.372018 3.471057 6.668076 3.442490 2.180342 6.150375 4.690609 2.181944 1.093489 7.237803 6.858216 7.927767 7.578245 8.069584 2.575919 7.363606 6.309037 4.336171 7.238293 4.867737 2.486338 0.000000 4.964215 8.206473 6.546956 4.104070 4.575081 2.760372 6.020493 2.180864 4.087280 6.849610 5.280440 6.820814 5.224647 6.522421 1.097048 3.433813 2.168201 3.920835 3.416376 9.225639 3.258772 2.389494 3.077080 5.424172 7.901020 5.321407 7.404938 0.000000 4.966800 6.309409 3.982269 2.764753 3.446650 2.777639 4.246394 2.178934 4.047183 5.345509 3.119107 4.429196 5.154321 5.731008 3.431853 1.095702 3.923886 2.169327 3.418915 7.545335 3.094707 3.810817 4.003558 3.305765 5.340683 5.853273 6.718968 4.344037 0.000000 2.924838 9.629463 8.256071 5.934224 6.257561 4.745450 7.617245 3.461051 5.614350 8.290342 7.057112 8.467670 6.500969 7.809840 2.187269 3.922124 1.093918 3.447413 2.176965 10.523672 5.207095 4.733070 4.637038 7.183279 9.501978 6.376458 8.559567 2.506400 5.017762 0.000000 2.925730 8.079637 6.415460 5.100988 5.490162 4.754351 6.313269 3.458019 5.590281 7.104125 5.624625 6.695171 6.451365 7.169126 3.917797 2.184979 3.446878 1.093995 2.176965 9.093473 5.102642 5.587008 5.301828 5.750589 7.511540 6.834107 7.981370 5.014788 2.507256 4.345932 0.000000 10.555328 2.131501 6.108528 6.483980 5.173044 7.742319 4.115735 8.060616 5.200422 2.775291 6.805581 4.778878 4.232464 2.868477 8.886100 7.918155 9.522634 8.616438 9.381920 1.106851 8.606664 7.934046 6.219008 7.879261 4.450443 4.739741 2.371289 9.232375 7.487964 10.285393 8.760908 0.000000 11.395221 2.131396 6.101375 6.477886 5.170910 7.731733 4.113848 8.332940 5.199758 2.774606 6.796540 4.775373 4.232517 2.868524 9.118480 8.473684 9.954144 9.360179 10.048260 1.106953 8.556685 7.725343 6.223507 7.866460 4.449119 4.741986 2.373851 9.266523 8.091713 10.674724 9.679603 1.810862 0.000000 11.860214 2.048236 5.948601 6.910958 5.762240 8.319746 4.443178 8.899293 6.129322 3.325792 6.919523 4.644196 5.371294 3.950280 9.870732 8.795659 10.664692 9.667334 10.553160 1.099399 9.037578 8.529778 7.212056 7.934872 3.970892 6.044119 3.670110 10.171111 8.216177 11.493704 9.812531 1.805885 1.805656 0.000000 0.5853833 0.1445494 0.1312471 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= 222 222 222 223 223 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10059 LenP2D= 32506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.00D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1244.78324969501 -1244.85598355930 -0.072733864285 -1244.98988592858 -0.133902369283 -1244.43683836945 0.553047559124 -1245.00450868700 -0.567670317542 -1245.06842823946 -0.063919552460 -1245.06903671532 -0.000608475863 -1245.06913272479 -0.000096009475 -1245.06914052754 -0.000007802741 -1245.06914325324 -0.000002725708 -1245.06919190523 -0.000048651991 -1245.06919251350 -0.000000608266 -1245.06919234892 0.000000164578 -1245.06919255149 -0.000000202569 -1245.06919255791 -0.000000006415 -1245.06919255819 -0.000000000285 -1245.06919255830 -0.000000000108 -1245.06919255830 0.000000000003 -1245.06919256 18 1.241405886920e+03 -5.988464095454e+03 1.967557711111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43861500e-01 1.01151714e+00 4.43305437e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 7 6 6 6 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 0.033114059 0.018992179 -0.027220482 -0.030312612 -0.018926076 0.004846399 -0.019333379 -0.000409334 -0.013809420 0.006694666 -0.021881343 0.010613252 0.007109684 0.013601249 0.010996073 0.007827434 -0.004423225 0.005957927 -0.003544827 -0.003632633 -0.005249272 -0.015696469 -0.009819482 0.027343460 -0.007448030 0.024458108 0.013868091 0.003410786 0.026928677 0.011688868 0.010908705 -0.006984191 0.004460604 -0.003600931 -0.030443605 -0.018893890 0.016446745 -0.002157673 0.011316523 -0.014232867 0.001450843 -0.009604038 0.010736687 0.014340367 -0.003841718 0.009838367 -0.004903186 -0.008847308 0.000788993 0.014313253 -0.000478028 0.007774622 -0.011189907 -0.007972566 -0.021949923 -0.011810631 0.016797852 -0.001525614 0.004585984 -0.017073769 0.000232837 -0.005484163 -0.002041695 -0.003146490 0.006166654 0.002135004 0.007352761 -0.003257058 0.001958228 0.006587508 -0.004048759 0.002912531 -0.007525748 0.002615006 -0.001981036 0.000670588 0.005129132 0.003213334 -0.006080695 0.001754722 -0.002543830 -0.006165018 0.002163580 0.004131489 -0.001272964 -0.005636415 0.001212401 0.002515166 0.005275737 -0.001793428 0.004705027 -0.001270978 -0.003738766 0.007491118 -0.002358808 -0.005635343 0.002873230 0.009035657 -0.002695885 -0.005243421 -0.002173679 -0.000031561 0.033114059 0.011373931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1245.10570042557 -1245.10578263545 -0.000082209885 -1245.10578271494 -0.000000079492 -1245.10584092448 -0.000058209538 -1245.10584062637 0.000000298116 -1245.10584123533 -0.000000608967 -1245.10584137467 -0.000000139338 -1245.10584140749 -0.000000032816 -1245.10584140805 -0.000000000563 -1245.10584140814 -0.000000000090 -1245.10584140812 0.000000000015 -1245.10584141 11 1.239865713525e+03 -5.903271262053e+03 1.926014962220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -100.701814 -18.808114 -13.995782 -9.981207 -9.968585 -9.962777 -9.933966 -9.932355 -9.930599 -9.929218 -9.926655 -9.926608 -9.923979 -9.922680 -9.922114 -9.920580 -9.919153 -9.917961 -9.917302 -9.910286 -9.180837 -7.006551 -6.992892 -6.992569 -0.984875 -0.862124 -0.811379 -0.788663 -0.769719 -0.739197 -0.708267 -0.695277 -0.692050 -0.674182 -0.647091 -0.624643 -0.581570 -0.577277 -0.566077 -0.541636 -0.524979 -0.491054 -0.476626 -0.462937 -0.458937 -0.446649 -0.432513 -0.426080 -0.418232 -0.407101 -0.405953 -0.392138 -0.389560 -0.384307 -0.374837 -0.367740 -0.362281 -0.357578 -0.345722 -0.337064 -0.328996 -0.321989 -0.319486 -0.311094 -0.295147 -0.294706 -0.283574 -0.268029 -0.247582 -0.240887 -0.237683 -0.217931 -0.198541 -0.196528 -0.082084 -0.060472 -0.052320 -0.047270 -0.015055 -0.009920 0.030043 0.031936 0.077154 0.080896 0.086955 0.094429 0.098698 0.111892 0.123295 0.125883 0.138332 0.139665 0.143120 0.144131 0.154180 0.156897 0.157956 0.159674 0.160065 0.173157 0.181788 0.186833 0.196675 0.203874 0.214634 0.219416 0.221295 0.234922 0.244681 0.247620 0.257731 0.260691 0.274914 0.280045 0.290356 0.291427 0.292783 0.299542 0.303626 0.309682 0.312800 0.327653 0.332049 0.337814 0.341407 0.342457 0.346746 0.358980 0.362160 0.366167 0.374686 0.376262 0.378417 0.387684 0.392640 0.401763 0.407953 0.410409 0.412893 0.422095 0.423828 0.424975 0.430189 0.435585 0.449766 0.451399 0.462135 0.485589 0.502494 0.511233 0.522858 0.525662 0.536104 0.548988 0.562747 0.576697 0.578741 0.596463 0.614654 0.624130 0.627951 0.631889 0.634411 0.661049 0.673885 0.689417 0.693457 0.703370 0.717198 0.743544 0.752146 0.770904 0.779495 0.786336 0.789671 0.796097 0.829582 0.856196 0.871421 0.888536 0.899033 0.927949 0.941028 0.955493 0.964267 0.981310 0.993121 1.003377 1.016401 1.034426 1.035317 1.042414 1.051240 1.074871 1.089044 1.116317 1.122884 1.142292 1.175344 1.192169 1.203747 1.239510 1.265431 1.277878 1.316809 1.330583 1.367313 1.410086 1.456735 1.471261 1.498982 1.781242 5.876060 5.906861 5.911600 8.803033 22.261119 22.341895 22.497705 22.510139 22.514528 22.562159 22.575155 22.598403 22.619123 22.628482 22.651678 22.684246 22.689377 22.718075 22.737972 22.768285 22.783924 31.532200 41.545837 217.704076 137.016903 29.116298 22.046444 15.955304 15.956630 15.958236 15.953731 15.953298 15.954218 15.955847 15.951577 15.954297 15.954809 15.954767 15.955434 15.954804 15.955718 15.954331 15.954466 15.953734 21.398073 20.479127 20.497492 20.497506 2.538422 1.813335 1.831648 1.620853 2.080889 1.792353 1.651939 1.798296 1.613283 1.821699 1.659528 1.752454 1.596262 1.552498 1.463353 1.591546 1.508271 1.439862 1.465031 1.347670 1.300592 1.410817 1.349053 1.174535 1.426216 1.371286 1.341606 1.197496 1.383752 1.426870 1.288003 1.271119 1.195833 1.390952 1.193920 1.499569 1.440261 1.480663 1.421549 1.527948 1.515125 1.984559 1.779976 2.375941 1.338763 1.154748 1.411297 1.629427 1.902640 1.526108 1.559531 1.470884 1.416129 1.547275 2.480953 1.791755 1.956186 1.755356 1.578135 1.182583 1.283760 1.245963 1.305032 1.213882 1.512172 1.538754 1.363378 1.291988 1.306065 1.376330 1.526775 1.267120 1.201491 1.457103 1.361053 1.567896 1.653522 1.489428 1.013960 0.996289 1.152103 1.116282 1.521020 1.121721 1.181576 1.920921 1.208046 1.459956 1.725630 1.545341 1.415718 1.658857 1.668340 1.481527 1.572083 1.640105 1.647112 1.494503 1.748238 1.451443 1.782080 1.815268 1.585592 1.879937 1.867827 1.913305 1.855758 1.718965 2.045154 1.696484 2.111880 1.900191 2.086628 1.795390 1.995991 2.093333 1.746270 1.958068 1.689340 1.994022 1.961612 2.354107 1.958326 2.009422 2.235293 1.989763 2.573039 2.474265 1.921016 2.120334 1.803504 2.490200 2.208569 2.439577 2.918285 2.205847 2.925046 2.915817 2.831739 2.108008 2.651450 2.943183 2.617965 2.258351 2.472127 2.454724 2.465578 2.176972 2.181675 2.936426 2.389455 2.541701 2.578935 2.813279 2.661290 2.545030 2.744820 2.889361 2.947062 2.930703 3.059302 2.966184 2.927662 2.969100 2.850546 2.919652 2.523165 2.938573 2.713210 3.201440 2.781202 2.813049 3.072153 2.814002 2.677114 2.768105 3.008030 2.866269 2.897336 3.062379 2.881416 2.930001 2.756710 2.812465 2.962369 3.044374 3.630155 5.394600 16.519500 16.515782 16.580509 34.857304 57.409881 57.405754 57.393793 57.404020 57.408364 57.408307 57.406220 57.404790 57.406638 57.401211 57.402009 57.392859 57.395860 57.399107 57.395898 57.384077 57.380877 80.068478 105.841705 561.913304 1.239865713525D+03 PT7373.200S 2017-05-11T19:38:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O N C C C C C C C C C C C C C C C C C H H H H H H 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0.01335 0.25555 0.17918 1.17437 0.81384 0.75190 0.40078 0.85901 0.92346 0.80480 -0.06519 -0.17341 0.08459 1.17436 0.81373 0.75226 0.48828 0.86894 0.92650 0.80628 -0.10519 -0.08409 0.06705 1.17420 0.81411 0.71599 0.75739 0.86548 0.93501 0.89764 0.10680 0.27759 0.18668 1.17428 0.81375 0.74706 0.48650 0.87933 0.91832 0.83233 -0.06421 -0.06968 0.12173 1.17442 0.81400 0.75646 0.38919 0.84575 0.83294 0.89510 0.00961 -0.01038 -0.23263 1.17433 0.81398 0.74782 0.56341 0.89989 0.90522 0.82474 0.17924 0.05700 0.24259 1.17445 0.81378 0.77256 0.36485 0.78543 0.95109 0.79274 0.01087 0.02016 0.12638 1.17440 0.81405 0.76010 0.55447 0.84829 0.94340 0.79833 0.21648 0.20590 0.23488 1.17440 0.81398 0.76321 0.56533 0.89083 0.89182 0.80250 0.19013 0.20092 0.19883 1.17442 0.81407 0.75471 0.54149 0.86356 0.94708 0.79010 0.05053 0.13440 0.16913 1.17430 0.81413 0.74401 0.54523 0.89257 0.91108 0.83981 0.15279 0.09394 0.23089 1.17439 0.81405 0.75101 0.55978 0.85883 0.84014 0.91444 0.14539 0.16467 0.21979 1.17438 0.81401 0.75192 0.56491 0.86456 0.84765 0.90155 0.13275 0.22790 0.09020 1.17438 0.81409 0.75283 0.52384 0.87254 0.85836 0.88526 0.13771 0.20637 -0.01924 1.17438 0.81408 0.75365 0.52528 0.85707 0.83114 0.92764 0.06602 0.08155 0.17587 1.17451 0.81399 0.75031 0.65424 0.78373 0.85373 0.89280 0.06699 0.11248 0.01496 1.17435 0.81430 0.74894 0.68847 0.84638 0.86029 0.92769 0.14624 0.15168 0.17421 0.50926 0.25381 0.51045 0.25892 0.51634 0.23177 0.51759 0.23037 0.51416 0.20270 0.51578 0.25805 0.51506 0.24004 0.51546 0.24569 0.51366 0.23590 0.51184 0.23366 0.51148 0.23381 0.51121 0.26355 0.51120 0.26400 0.51252 0.23819 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 Cl O N C C C 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 -0.062310 -0.266370 0.008688 0.425849 0.291881 -0.730900 0.160587 0.525540 -0.408210 0.187691 -0.550316 -0.491959 -0.239493 -0.398743 -0.442479 -0.369833 -0.206139 -0.206683 -0.117739 -0.532554 0.236929 0.230628 0.251889 0.252040 0.283142 0.226166 0.244890 0.238845 0.250440 0.254497 0.254708 0.225236 0.224797 0.249284 0.00000 -1.05787457e+00 1.35777664e+00 2.68981538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6888 3.4511 0.6837 4.4280 -121.1732 -127.7809 -115.4770 -16.9557 14.3917 -0.1704 0.3038 -6.3039 6.0000 -16.9557 14.3917 -0.1704 -335.4977 28.3621 28.5047 -40.3450 24.0070 -22.2454 -49.8890 -4.5725 19.1619 30.1688 -8079.0155 -1828.9721 -969.4198 -666.5600 88.8515 -567.2194 115.4638 -235.0949 138.0084 -1632.2156 -1383.3553 -439.9764 60.4228 -42.0765 -158.6766 0 -1245.1058414 7.136E-9 2.377E-5 0.2258864,-4.686766,4.4608797,-12.6061289,10.6998744,-0.1267135 C01 [X(C17H14Cl1N1O1)] -1.0578746 1.3577766 0.2689815 @ 0.000036414 0.000020081 -0.000011611 -0.000029192 0.000042556 -0.000024320 0.000040930 -0.000019133 0.000031157 -0.000018204 0.000093541 -0.000007667 0.000011430 -0.000057848 -0.000004493 0.000023255 -0.000010245 -0.000023672 0.000001840 0.000025265 -0.000015311 -0.000011400 0.000017076 -0.000010308 0.000012901 -0.000019995 0.000017559 0.000033488 -0.000051032 -0.000012760 -0.000045707 -0.000046064 -0.000023711 -0.000033911 0.000059894 -0.000006573 -0.000012856 0.000004150 -0.000003210 0.000005710 0.000023098 0.000013549 -0.000028907 -0.000020731 0.000008069 -0.000018915 -0.000007694 0.000018257 0.000031384 0.000013315 -0.000001436 0.000028694 0.000020036 -0.000009581 -0.000066688 -0.000042936 0.000035098 0.000016309 -0.000041904 0.000049185 -0.000007624 -0.000009450 0.000000806 -0.000000688 -0.000006597 0.000010019 0.000012085 -0.000003265 -0.000000737 0.000008496 0.000002850 -0.000015185 0.000003654 -0.000008008 0.000002344 -0.000002504 -0.000002664 0.000007007 -0.000002366 0.000000361 0.000007891 -0.000003356 -0.000003269 0.000006022 0.000005402 -0.000001582 -0.000002265 -0.000007712 -0.000005298 0.000005005 -0.000002301 0.000001808 0.000002933 0.000001541 0.000015695 -0.000013351 0.000009880 0.000005891 -0.000008109 0.000008916 0.000012096 -0.000020602 269.64099999999985 AuxInfo=1/0/N:20,13,9,14,15,16,17,18,6,11,12,8,4,19,5,7,10,1,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34ClON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s2s7;s3s4;s3s7;s9;s10s13;s8;s8;s15;s16;s1s17s18;s2;s6;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000043563 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.64099999999985 0 1 AuxInfo=1/0/N:20,13,9,14,15,16,17,18,6,11,12,8,4,19,5,7,10,1,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34ClON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s2s7;s3s4;s3s7;s9;s10s13;s8;s8;s15;s16;s1s17s18;s2;s6;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26149.inp" -scrdir="/scratch/" chk=000043563-Freq.chk nprocshared=8 mem=31GB #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 000043563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 12 12 12 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 34.9688527 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 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 3 0 2 0 0 0 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 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| 0.000111 0.000037 0.061061 0.020474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.963457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.2847719769 236 548 236 74 74 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 34 34 34 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 0 269.64099999999985 AuxInfo=1/0/N:20,13,9,14,15,16,17,18,6,11,12,8,4,19,5,7,10,1,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34ClON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s2s7;s3s4;s3s7;s9;s10s13;s8;s8;s15;s16;s1s17s18;s2;s6;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.143869 0.000000 8.856899 4.137840 0.000000 6.999507 4.865260 2.470593 0.000000 7.275144 3.729028 2.879160 1.445018 0.000000 6.182019 6.273141 3.839621 1.521780 2.594770 0.000000 8.366457 2.395700 2.451000 2.470735 1.446363 3.890634 0.000000 4.650392 6.893786 4.824509 2.583344 3.295350 1.532325 4.619037 0.000000 6.856438 4.244946 4.312251 2.535924 1.434063 3.043458 2.483212 3.355163 0.000000 8.983430 1.398342 3.763987 3.794397 2.493190 5.086721 1.443308 5.652661 2.849453 0.000000 7.864966 4.957149 1.383852 1.400972 2.440637 2.531107 2.770813 3.600915 3.781507 4.213980 0.000000 9.053604 2.790776 1.348084 2.802898 2.479111 4.322207 1.433472 5.196850 3.785723 2.515026 2.330751 0.000000 7.596027 3.758391 5.123150 3.795485 2.450667 4.438498 2.836060 4.652718 1.395534 2.443261 4.889032 4.269248 0.000000 8.641906 2.478518 4.920888 4.306480 2.862762 5.308147 2.470359 5.670655 2.465676 1.401609 5.081538 3.789728 1.427926 0.000000 4.108737 7.903590 6.170432 3.805089 4.309388 2.559253 5.712859 1.417567 3.941012 6.579541 4.930687 6.460136 5.105811 6.332007 0.000000 4.110506 6.862451 4.790604 3.055668 3.678231 2.570975 4.739864 1.417808 3.923249 5.750256 3.760533 5.165314 5.071496 5.892829 2.436061 0.000000 2.796035 8.768826 7.240931 4.987760 5.375391 3.867825 6.707653 2.468047 4.889939 7.461556 6.060834 7.485199 5.877304 7.110746 1.413452 2.828228 0.000000 2.797498 7.832832 6.094531 4.434946 4.877198 3.873337 5.891225 2.465111 4.873673 6.733041 5.142742 6.388479 5.845717 6.717480 2.823824 1.412482 2.458867 0.000000 1.826587 8.717490 7.184789 5.216725 5.589955 4.355526 6.762315 2.823805 5.273505 7.509940 6.123619 7.431435 6.195307 7.267945 2.425045 2.427506 1.407229 1.407993 0.000000 10.992262 1.466071 5.602710 6.199646 4.944498 7.535402 3.745212 8.059992 5.151528 2.452732 6.400579 4.256364 4.307345 2.880185 8.952635 8.027043 9.732859 8.879389 9.681590 0.000000 6.592774 6.995173 3.953451 2.139878 3.473259 1.108418 4.604532 2.156714 4.111241 5.913749 2.572107 4.735766 5.499764 6.284060 3.104942 3.008366 4.352910 4.281729 4.802253 8.330345 0.000000 6.623508 6.514464 4.497447 2.165383 2.866397 1.107887 4.220079 2.160650 2.958615 5.262656 3.274906 4.831442 4.291474 5.295338 2.635181 3.449161 4.042541 4.617613 4.828435 7.687163 1.769182 0.000000 6.184923 5.337850 4.973602 2.788634 2.194390 2.701423 3.476532 2.768539 1.093056 3.942298 4.173319 4.669228 2.161114 3.452887 3.034559 3.594963 3.999717 4.441949 4.591316 6.219026 3.797798 2.429941 0.000000 7.978807 6.009254 2.096833 2.169519 3.445209 2.735252 3.866834 3.782387 4.694504 5.309613 1.097117 3.296930 5.889729 6.163776 5.082209 3.931326 6.196093 5.282057 6.254608 7.463211 2.310797 3.536390 4.915059 0.000000 9.957934 2.442882 2.085670 3.896570 3.471579 5.415123 2.190147 6.262294 4.668723 2.749102 3.315502 1.093859 4.914942 4.143600 7.528347 6.140507 8.515089 7.303169 8.394192 3.824094 5.796375 5.908210 5.626519 4.175373 0.000000 7.576204 4.646930 6.197690 4.690550 3.444752 5.088919 3.931655 5.119094 2.159983 3.426016 5.878424 5.364912 1.095688 2.176222 5.290901 5.602955 5.913671 6.195646 6.323639 4.948550 6.180782 4.805698 2.486773 6.835820 5.992763 0.000000 9.325765 2.771761 5.899385 5.399859 3.955821 6.372018 3.471057 6.668075 3.442490 2.180342 6.150375 4.690609 2.181944 1.093489 7.237803 6.858216 7.927767 7.578244 8.069584 2.575920 7.363605 6.309037 4.336170 7.238293 4.867736 2.486338 0.000000 4.964214 8.206473 6.546956 4.104070 4.575081 2.760372 6.020494 2.180864 4.087281 6.849609 5.280440 6.820814 5.224647 6.522421 1.097048 3.433813 2.168201 3.920835 3.416376 9.225640 3.258773 2.389494 3.077080 5.424172 7.901019 5.321407 7.404938 0.000000 4.966799 6.309409 3.982268 2.764753 3.446649 2.777639 4.246395 2.178934 4.047183 5.345509 3.119107 4.429196 5.154321 5.731008 3.431853 1.095702 3.923886 2.169327 3.418914 7.545336 3.094707 3.810816 4.003558 3.305764 5.340683 5.853273 6.718968 4.344036 0.000000 2.924837 9.629464 8.256072 5.934224 6.257561 4.745451 7.617245 3.461052 5.614351 8.290341 7.057113 8.467670 6.500969 7.809840 2.187269 3.922125 1.093918 3.447413 2.176965 10.523672 5.207096 4.733071 4.637039 7.183279 9.501977 6.376458 8.559566 2.506400 5.017762 0.000000 2.925730 8.079636 6.415460 5.100988 5.490162 4.754351 6.313269 3.458019 5.590281 7.104124 5.624625 6.695171 6.451364 7.169126 3.917797 2.184980 3.446878 1.093995 2.176965 9.093473 5.102642 5.587007 5.301828 5.750588 7.511539 6.834107 7.981369 5.014788 2.507256 4.345933 0.000000 10.555327 2.131501 6.108527 6.483979 5.173044 7.742319 4.115735 8.060616 5.200421 2.775291 6.805581 4.778878 4.232464 2.868476 8.886100 7.918155 9.522634 8.616437 9.381920 1.106852 8.606663 7.934046 6.219008 7.879260 4.450443 4.739741 2.371289 9.232375 7.487964 10.285393 8.760907 0.000000 11.395221 2.131395 6.101375 6.477886 5.170910 7.731733 4.113848 8.332940 5.199757 2.774606 6.796540 4.775373 4.232517 2.868524 9.118480 8.473685 9.954145 9.360178 10.048259 1.106953 8.556684 7.725343 6.223506 7.866459 4.449118 4.741987 2.373852 9.266523 8.091713 10.674724 9.679603 1.810862 0.000000 11.860214 2.048236 5.948601 6.910958 5.762240 8.319746 4.443178 8.899293 6.129321 3.325793 6.919523 4.644196 5.371295 3.950280 9.870732 8.795659 10.664692 9.667333 10.553160 1.099399 9.037578 8.529779 7.212055 7.934872 3.970892 6.044120 3.670110 10.171111 8.216177 11.493704 9.812530 1.805885 1.805656 0.000000 C17H14ClNO 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 0 269.64099999999985 AuxInfo=1/0/N:20,13,9,14,15,16,17,18,6,11,12,8,4,19,5,7,10,1,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:34ClON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s2s7;s3s4;s3s7;s9;s10s13;s8;s8;s15;s16;s1s17s18;s2;s6;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5853834 0.1445494 0.1312471 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= 11628 NPrTT= 59114 LenC2= 10059 LenP2D= 32506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.00D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1244.85547488116 -1244.91258513170 -0.057110250539 -1245.02806241434 -0.115477282640 -1244.58999108604 0.438071328299 -1245.05921135448 -0.469220268445 -1245.10500733510 -0.045795980619 -1245.10572803048 -0.000720695379 -1245.10578959679 -0.000061566308 -1245.10579746613 -0.000007869340 -1245.10576994487 0.000027521257 -1245.10576996972 -0.000000024849 -1245.10577033567 -0.000000365944 -1245.10577055286 -0.000000217195 -1245.10577057445 -0.000000021591 -1245.10577057661 -0.000000002158 -1245.10577057669 -0.000000000085 -1245.10577057668 0.000000000013 -1245.10577057673 -0.000000000048 -1245.10577058 18 1.239866093454e+03 -5.903272233753e+03 1.926015597745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907867. IVT= 189398 IEndB= 189398 NGot= 4160749568 MDV= 3769497610 LenX= 3769497610 LenY= 3769441473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728662. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 4.90D+02 1.30D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.31D+02 2.14D+00. 102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.02D+00 8.49D-02. 102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 6.44D-04 2.44D-03. 83 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.12D-07 2.52D-05. 15 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.05D-11 4.51D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.38D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 509 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.688 5.102 196.337 -21.478 -14.267 155.237 434.302 27.313 418.270 -73.221 -59.152 328.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2052.300S 2017-05-11T19:43:16.000+02:00 -100.70181 -18.80812 -13.99577 -9.98120 -9.96858 -9.96278 -9.93395 -9.93234 -9.93059 -9.92922 -9.92664 -9.92659 -9.92398 -9.92268 -9.92210 -9.92058 -9.91915 -9.91795 -9.91731 -9.91027 -9.18083 -7.00655 -6.99289 -6.99257 -0.98488 -0.86211 -0.81138 -0.78865 -0.76972 -0.73919 -0.70826 -0.69527 -0.69205 -0.67418 -0.64709 -0.62464 -0.58156 -0.57727 -0.56608 -0.54163 -0.52498 -0.49105 -0.47662 -0.46293 -0.45893 -0.44665 -0.43251 -0.42608 -0.41823 -0.40710 -0.40595 -0.39214 -0.38956 -0.38430 -0.37484 -0.36773 -0.36228 -0.35757 -0.34572 -0.33706 -0.32899 -0.32199 -0.31948 -0.31109 -0.29514 -0.29471 -0.28357 -0.26802 -0.24758 -0.24089 -0.23768 -0.21793 -0.19853 -0.19652 -0.08208 -0.06046 -0.05232 -0.04727 -0.01505 -0.00992 0.03004 0.03194 0.07716 0.08089 0.08697 0.09442 0.09872 0.11193 0.12331 0.12589 0.13833 0.13967 0.14313 0.14413 0.15418 0.15690 0.15796 0.15968 0.16006 0.17317 0.18179 0.18684 0.19668 0.20387 0.21467 0.21942 0.22131 0.23493 0.24468 0.24764 0.25778 0.26075 0.27495 0.28013 0.29037 0.29146 0.29281 0.29957 0.30367 0.30973 0.31282 0.32767 0.33206 0.33782 0.34144 0.34245 0.34676 0.35899 0.36217 0.36619 0.37470 0.37630 0.37845 0.38770 0.39265 0.40176 0.40795 0.41044 0.41291 0.42212 0.42383 0.42495 0.43020 0.43557 0.44981 0.45140 0.46215 0.48556 0.50248 0.51123 0.52285 0.52565 0.53607 0.54901 0.56280 0.57671 0.57874 0.59647 0.61464 0.62414 0.62797 0.63188 0.63440 0.66108 0.67389 0.68943 0.69347 0.70338 0.71722 0.74351 0.75215 0.77089 0.77941 0.78637 0.78964 0.79609 0.82958 0.85619 0.87145 0.88855 0.89903 0.92796 0.94104 0.95552 0.96428 0.98134 0.99317 1.00339 1.01642 1.03446 1.03532 1.04240 1.05125 1.07489 1.08907 1.11639 1.12292 1.14234 1.17538 1.19223 1.20380 1.23951 1.26547 1.27789 1.31683 1.33059 1.36733 1.41011 1.45673 1.47129 1.49902 1.78123 5.87609 5.90695 5.91161 8.80305 22.26113 22.34190 22.49770 22.51015 22.51453 22.56216 22.57517 22.59842 22.61913 22.62849 22.65169 22.68425 22.68938 22.71809 22.73799 22.76828 22.78394 31.53221 41.54583 217.70408 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 Cl O N C C C 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 -0.062370 -0.266361 0.008643 0.425789 0.292152 -0.730828 0.160714 0.525397 -0.408319 0.187464 -0.550302 -0.492098 -0.239435 -0.398641 -0.442488 -0.369728 -0.206196 -0.206688 -0.117615 -0.532605 0.236925 0.230603 0.251902 0.252006 0.283191 0.226151 0.244900 0.238850 0.250391 0.254508 0.254710 0.225272 0.224816 0.249289 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 N C C C C C C C C C C C C C C C C C -0.062370 -0.266361 0.008643 0.425789 0.292152 -0.263300 0.160714 0.525397 -0.156417 0.187464 -0.298295 -0.208907 -0.013285 -0.153741 -0.203639 -0.119337 0.048312 0.048022 -0.117615 0.166772 0.00000 8.53810485e-01 -1.19959686e+00 9.31120600e-01 2.58687640e+02 5.10168268e+00 1.96336602e+02 -2.14780517e+01 -1.42673644e+01 1.55237000e+02 -13.6157 -6.7334 -2.3522 -0.0012 0.0009 0.0010 21.2962 24.1634 34.4544 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0188 24.0984 34.4265 73.5281 101.4548 116.1799 169.0144 176.6350 194.7118 217.4219 242.9792 258.4602 285.4567 296.3662 330.5092 335.3964 388.8788 409.0771 448.8701 467.1207 481.1625 488.2160 498.9855 526.4411 589.4526 601.6739 624.7952 641.1284 654.3107 685.5495 717.5448 748.7786 772.4660 791.0387 813.5898 828.4647 832.0662 842.7300 873.2047 879.0447 910.5225 930.2976 949.6406 960.5874 970.6001 973.3672 999.7228 1012.4190 1072.3006 1075.4368 1104.2476 1113.9082 1117.9973 1146.3645 1157.2543 1184.0145 1190.4300 1195.5219 1206.4017 1238.9192 1253.3029 1266.8902 1288.8749 1311.2669 1341.5345 1376.5962 1388.3509 1397.0706 1405.0820 1418.2456 1433.1372 1446.2475 1461.7472 1468.5589 1473.3431 1477.6335 1499.6216 1552.3666 1576.7484 1587.3875 1600.2249 1618.8152 2966.1855 2972.6756 3020.7042 3056.7725 3118.2839 3122.8075 3131.8397 3136.6189 3138.4974 3157.9246 3164.9303 3166.4323 3169.7030 3175.0090 4.7955 5.5926 5.3341 4.5811 6.3941 4.8358 3.6043 4.0519 3.8186 3.3214 1.6633 4.6140 3.0855 4.0506 4.1902 2.9023 7.0027 2.8885 4.8212 3.6578 3.7122 5.4655 4.0928 6.6074 4.3345 4.6919 6.6907 4.8057 5.1044 4.0270 4.0809 1.4141 5.9567 3.3656 2.0675 1.8956 1.3152 4.7238 1.5236 3.6549 1.7357 1.6491 1.4907 1.5968 1.4008 1.3306 4.2940 7.0594 2.7913 2.2718 1.5463 1.2594 2.4941 2.6274 1.4012 1.1198 1.4667 1.3467 2.0760 2.2389 1.9253 1.7170 1.5094 1.7323 2.3212 6.0854 2.8716 2.5657 1.9914 2.6371 2.4744 1.5291 1.1593 1.0497 1.0849 2.1492 4.0381 5.1086 7.2026 7.2882 6.2109 6.8263 1.0327 1.0598 1.1000 1.1042 1.0913 1.0898 1.0997 1.0874 1.0893 1.0921 1.0912 1.0950 1.0962 1.0974 0.0012 0.0019 0.0037 0.0146 0.0388 0.0385 0.0607 0.0745 0.0853 0.0925 0.0579 0.1816 0.1481 0.2096 0.2697 0.1924 0.6239 0.2848 0.5723 0.4702 0.5064 0.7675 0.6004 1.0789 0.8873 1.0007 1.5388 1.1638 1.2875 1.1151 1.2380 0.4671 2.0942 1.2408 0.8063 0.7665 0.5365 1.9766 0.6845 1.6640 0.8478 0.8409 0.7921 0.8681 0.7775 0.7428 2.5285 4.2633 1.8910 1.5481 1.1109 0.9207 1.8367 2.0343 1.1057 0.9249 1.2247 1.1340 1.7802 2.0248 1.7819 1.6237 1.4774 1.7549 2.4613 6.7944 3.2612 2.9504 2.3164 3.1253 2.9943 1.8844 1.4594 1.3339 1.3876 2.7648 5.3504 7.2534 10.5502 10.8203 9.3706 10.5397 5.3531 5.5180 5.9135 6.0787 6.2519 6.2618 6.3549 6.3034 6.3221 6.4166 6.4400 6.4688 6.4893 6.5181 0.7584 0.5153 0.3261 3.4045 0.8413 2.8891 0.9539 1.4108 0.7971 0.1957 0.1651 0.3201 0.2811 1.9982 0.8441 0.6626 9.1776 0.0332 4.7796 7.0022 14.0718 2.3468 2.5513 7.5782 4.1322 5.4220 2.0436 22.2155 13.0037 4.5062 12.7594 33.3326 3.0533 15.4720 44.3081 49.7703 10.4452 7.4124 1.0180 3.0444 20.8562 6.0365 0.7218 1.6546 0.4298 2.0156 47.2398 66.7775 37.1588 9.3030 6.6526 0.1105 13.0190 38.2870 13.4360 1.3170 7.6966 10.4972 10.0836 105.4760 10.6422 33.4840 3.2236 0.6147 0.5430 0.1225 36.3217 5.4259 8.7786 88.4554 6.5645 29.8745 31.6564 15.1351 35.7633 70.0012 3.1047 96.4051 43.2600 0.5294 4.2849 29.3898 69.7268 26.1565 9.5412 41.8156 30.8228 11.3679 21.6292 5.2414 4.5226 2.1039 15.7829 6.8954 0.6831 12.8863 17 8 7 6 6 6 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 -0.08 0.09 -0.03 0.04 0.01 0.01 -0.08 -0.07 -0.11 -0.01 -0.05 -0.02 0.03 -0.03 0.01 0.01 -0.06 0.01 0.01 -0.02 -0.01 -0.01 -0.04 0.00 0.08 -0.01 0.07 0.05 0.01 0.03 -0.06 -0.07 -0.08 -0.04 -0.04 -0.08 0.11 0.02 0.11 0.11 0.03 0.10 0.08 -0.18 0.01 -0.11 0.14 -0.01 0.06 -0.15 -0.01 -0.13 0.18 -0.02 -0.04 0.03 -0.02 0.08 0.05 0.06 0.01 -0.06 0.05 0.02 -0.09 0.01 0.08 -0.02 0.09 -0.08 -0.09 -0.10 -0.06 -0.04 -0.10 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