Gaussian 09 GINC-KIMIK2028 CBGUSER 000289034 EM64L-G09RevD.01 9-Apr-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 318.0839999999998 0 1 AuxInfo=1/0/N:18,19,12,14,15,20,13,16,17,6,8,7,11,9,10,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:34BrON2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s4s8;s5s9;s6;s7;s8;s4;s11;s1s13s16;s12;s14s18;s2s15;s12;s13;s14;s4;s15;s15;s16;s18;s19;s20;s20;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11975.inp" -scrdir="/scratch/" chk=000289034.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 000289034 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 79 16 14 14 14 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 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 5 6 6 6 7 7 8 8 9 11 12 12 13 13 14 14 15 15 15 16 16 18 18 19 20 20 17 20 34 9 10 10 15 24 11 32 33 7 8 12 9 13 10 14 11 16 18 21 17 22 19 23 20 25 26 17 27 19 28 29 30 31 1.9205 1.4308 0.9834 1.4014 1.3306 1.4185 1.4902 1.0232 1.4004 1.0135 1.0077 1.4593 1.4148 1.4197 1.4119 1.419 1.4727 1.4163 1.4485 1.399 1.3817 1.0924 1.3787 1.09 1.3827 1.0901 1.5343 1.1196 1.1118 1.403 1.0889 1.4126 1.0903 1.0892 1.1082 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 9 10 10 15 11 11 32 7 7 8 6 6 9 6 6 10 3 3 7 3 3 4 5 5 9 6 6 18 7 7 17 8 8 19 4 4 4 20 20 25 11 11 17 1 1 13 12 12 19 14 14 18 2 2 2 15 15 30 2 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 34 10 15 24 24 32 33 33 8 12 12 9 13 13 10 14 14 7 11 11 4 8 8 9 16 16 18 21 21 17 22 22 19 23 23 20 25 26 25 26 26 17 27 27 13 16 16 19 28 28 18 29 29 15 30 31 30 31 31 110.1407 119.1351 118.041 114.2745 113.0225 117.0028 117.4816 113.9773 119.4722 121.6231 118.9047 118.0189 122.2432 119.7361 117.4688 119.5468 122.9826 122.7102 117.4235 119.8661 118.49 123.1653 118.2249 120.4844 120.3131 119.0804 120.7378 119.0146 120.2476 119.087 119.5015 121.411 120.5848 119.8346 119.5777 109.3077 108.6949 112.2324 109.3164 111.1749 106.0088 119.2725 120.4439 120.2743 119.0087 118.0638 122.9275 120.1972 120.4431 119.3595 120.0247 120.5509 119.4241 111.3442 102.8583 108.6135 111.2924 112.984 109.2385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 34 34 34 10 10 9 9 15 15 24 24 10 10 10 24 24 24 32 32 33 33 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 6 6 14 14 6 6 10 10 3 3 7 7 5 5 9 9 6 6 21 21 7 7 22 22 8 8 23 23 4 4 4 25 25 25 26 26 26 11 11 27 27 12 12 28 28 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 9 9 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 19 19 19 19 15 30 31 7 11 4 8 3 8 3 8 20 25 26 20 25 26 9 16 9 16 9 13 9 13 10 14 10 14 18 21 18 21 3 11 3 11 17 22 17 22 3 4 3 4 19 23 19 23 5 16 5 16 17 27 17 27 19 28 19 28 1 16 1 16 18 29 18 29 2 30 31 2 30 31 2 30 31 1 13 1 13 14 29 14 29 50.4128 169.694 -74.6154 -0.7316 179.1375 -174.1383 1.8066 -10.2898 173.5625 -146.8661 36.9862 168.4554 49.2086 -67.7177 -54.4541 -173.7008 69.3729 -16.0109 168.0436 -157.1959 26.8586 1.3219 -178.1941 -178.786 1.698 -0.3562 179.1772 179.7487 -0.7179 -179.5586 0.3874 0.3342 -179.7199 -0.8264 179.3076 178.7021 -1.1639 179.3599 -0.3746 -0.148 -179.8825 -1.2664 174.6886 179.2175 -4.8274 0.6277 -178.7507 -179.8659 0.7557 6.2327 -177.7723 -173.8943 2.1007 174.2924 -4.5982 -1.7096 179.3998 0.1546 -179.9865 -179.7907 0.0682 -179.3673 0.5525 0.3619 -179.7182 -0.1377 -179.9572 179.2423 -0.5772 -79.2441 166.6309 43.3023 39.6174 -74.5077 162.1638 156.3082 42.1831 -81.1454 -179.6747 0.4047 -0.7822 179.2972 -0.2564 179.5651 179.8832 -0.2953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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= 10878 NPrTT= 55393 LenC2= 9770 LenP2D= 31664. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 2.87D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00358 0.00630 0.00912 0.01341 0.01393 0.01489 0.01563 0.01638 0.01689 0.01718 0.01749 0.01780 0.01795 0.01896 0.01987 0.01999 0.02013 0.02060 0.02079 0.02085 0.02116 0.02154 0.02168 0.02212 0.02235 0.03147 0.04387 0.04924 0.05431 0.05861 0.08995 0.11689 0.12374 0.13934 0.14617 0.15312 0.15987 0.15995 0.16000 0.16004 0.16023 0.16049 0.16094 0.16617 0.17711 0.21921 0.21996 0.22477 0.22549 0.22906 0.23067 0.23574 0.24572 0.24676 0.24975 0.25001 0.25070 0.25241 0.26283 0.29185 0.29989 0.31928 0.32470 0.32778 0.33126 0.33862 0.34547 0.34781 0.34782 0.34834 0.34907 0.34986 0.35796 0.36766 0.36917 0.38595 0.39871 0.40424 0.41402 0.41968 0.43016 0.43688 0.43816 0.44013 0.44741 0.45149 0.45244 0.45494 0.46173 0.47086 0.47639 0.48311 0.49464 0.51181 0.58588 RFO step: Lambda=-1.31767769D-07. 1 2 3 0.00131062 0.00000179 0.00000000 0.00000251 0.00000237 0.00000237 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 D82 D83 D84 D85 D86 3.72466 2.76514 1.87769 2.63275 2.52430 2.64303 2.78438 1.92903 2.61095 1.92694 1.91715 2.76919 2.72297 2.69731 2.70303 2.69854 2.78068 2.69687 2.73405 2.67300 2.64713 2.06683 2.64225 2.06193 2.64828 2.07138 2.90821 2.08109 2.09988 2.67007 2.06693 2.68636 2.06971 2.06933 2.08423 2.10596 1.87294 2.08723 2.15169 2.04233 2.02834 2.03682 2.13056 2.11574 2.08015 2.13829 2.06467 2.04009 2.15386 2.08920 2.06004 2.08285 2.14029 2.15952 2.02482 2.09873 2.06655 2.13840 2.07812 2.05286 2.14834 2.08198 2.11972 2.08697 2.07649 2.06774 2.12172 2.09372 2.11466 2.10738 2.06095 1.91707 1.86860 1.94767 1.92508 1.92336 1.88108 2.07371 2.10358 2.10590 2.07062 2.05755 2.15501 2.09654 2.09358 2.09302 2.08758 2.09800 2.09758 1.95020 1.84955 1.93269 1.91931 1.92397 1.88571 0.73989 2.83027 -1.41218 -0.03027 3.12812 -3.12900 -0.00412 -0.07675 3.08095 -2.83623 0.32148 2.52039 0.43000 -1.62441 -1.00051 -3.09091 1.13787 -0.00001 -3.13906 -3.13015 0.01399 0.00467 -3.12796 3.13305 0.00042 -0.03529 3.10209 3.11896 -0.02684 -3.11916 0.01826 0.00933 -3.13643 0.02948 -3.12959 -3.12073 0.00338 3.12814 -0.00912 -0.00425 -3.14151 0.03650 -3.12190 -3.10073 0.02405 0.02562 -3.09381 -3.12038 0.04337 -0.01411 3.12504 -3.13952 -0.00038 3.13733 -0.00357 -0.00168 3.14061 0.01025 -3.14114 -3.12720 0.00460 -3.13847 0.00224 -0.00114 3.13956 -0.00602 -3.13983 3.11398 -0.01982 -1.09380 3.14055 1.06320 0.96182 -1.08701 3.11882 3.03667 0.98783 -1.08952 3.14147 0.00076 -0.00081 -3.14153 -0.01206 3.12174 3.13932 -0.01006 0.00002 0.00006 -0.00005 -0.00001 0.00005 -0.00006 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00004 0.00005 0.00001 0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00006 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00025 -0.00008 -0.00005 0.00013 -0.00028 -0.00003 -0.00008 0.00002 0.00004 0.00000 -0.00002 -0.00005 0.00001 -0.00016 0.00012 0.00005 0.00001 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0.00016 0.00056 0.00134 0.00070 0.00148 0.00017 0.00029 0.00004 0.00015 -0.00045 -0.00050 -0.00044 -0.00049 0.00024 0.00056 0.00030 0.00062 0.00007 0.00010 0.00013 0.00016 -0.00013 -0.00011 -0.00037 -0.00035 0.00003 0.00017 -0.00008 0.00006 -0.00052 -0.00027 -0.00067 -0.00045 -0.00020 -0.00060 -0.00056 -0.00031 -0.00071 0.00002 0.00000 -0.00030 -0.00032 -0.00015 -0.00030 -0.00018 -0.00032 0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00006 -0.00008 0.00000 0.00003 0.00001 0.00004 0.00001 0.00001 0.00004 0.00001 0.00004 -0.00005 0.00002 -0.00005 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00009 0.00002 -0.00003 0.00008 0.00001 0.00005 0.00001 0.00001 -0.00003 0.00003 0.00009 -0.00002 -0.00004 0.00020 0.00023 0.00004 0.00003 -0.00007 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00003 0.00005 -0.00008 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00003 -0.00002 0.00005 0.00031 0.00007 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0.00011 0.00007 0.00060 0.00039 0.00061 0.00040 -0.00005 0.00007 -0.00006 0.00006 0.00059 0.00155 0.00059 0.00155 0.00006 0.00004 0.00006 0.00004 -0.00083 -0.00074 -0.00064 -0.00055 0.00044 0.00063 0.00034 0.00053 0.00003 0.00008 0.00007 0.00012 -0.00020 -0.00014 -0.00032 -0.00027 0.00008 0.00012 0.00010 0.00014 -0.00185 -0.00131 -0.00177 -0.00153 -0.00099 -0.00145 -0.00171 -0.00117 -0.00163 0.00005 0.00000 -0.00014 -0.00019 -0.00013 -0.00017 -0.00018 -0.00022 3.72482 2.76542 1.87757 2.63270 2.52447 2.64269 2.78426 1.92895 2.61100 1.92699 1.91719 2.76918 2.72293 2.69735 2.70288 2.69870 2.78068 2.69690 2.73426 2.67288 2.64713 2.06683 2.64210 2.06191 2.64827 2.07139 2.90815 2.08118 2.09979 2.67015 2.06694 2.68638 2.06971 2.06933 2.08418 2.10585 1.87322 2.08719 2.15186 2.04292 2.02879 2.03672 2.13054 2.11589 2.08017 2.13834 2.06461 2.04006 2.15384 2.08925 2.06006 2.08290 2.14022 2.15961 2.02472 2.09873 2.06641 2.13833 2.07834 2.05270 2.14855 2.08193 2.11974 2.08693 2.07651 2.06766 2.12162 2.09390 2.11465 2.10724 2.06109 1.91757 1.86872 1.94720 1.92485 1.92352 1.88097 2.07372 2.10362 2.10585 2.07062 2.05748 2.15508 2.09656 2.09351 2.09307 2.08755 2.09798 2.09763 1.95030 1.84910 1.93254 1.91924 1.92424 1.88598 0.74034 2.83042 -1.41204 -0.03047 3.12813 -3.13039 -0.00454 -0.07548 3.08131 -2.83870 0.31808 2.51791 0.42743 -1.62665 -0.99925 -3.08973 1.13938 0.00094 -3.13820 -3.13153 0.01251 0.00427 -3.12837 3.13265 0.00001 -0.03544 3.10194 3.11881 -0.02699 -3.11905 0.01833 0.00944 -3.13637 0.03008 -3.12920 -3.12012 0.00379 3.12809 -0.00905 -0.00431 -3.14145 0.03709 -3.12035 -3.10014 0.02560 0.02568 -3.09377 -3.12032 0.04341 -0.01493 3.12430 -3.14016 -0.00093 3.13777 -0.00294 -0.00133 3.14114 0.01028 -3.14106 -3.12713 0.00472 -3.13867 0.00209 -0.00146 3.13930 -0.00594 -3.13970 3.11408 -0.01968 -1.09564 3.13924 1.06143 0.96029 -1.08801 3.11737 3.03497 0.98667 -1.09114 3.14153 0.00076 -0.00095 3.14147 -0.01219 3.12158 3.13915 -0.01027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000017 0.006768 0.001311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.462957e-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 5 6 6 6 7 7 8 8 9 11 12 12 13 13 14 14 15 15 15 16 16 18 18 19 20 20 17 20 34 9 10 10 15 24 11 32 33 7 8 12 9 13 10 14 11 16 18 21 17 22 19 23 20 25 26 17 27 19 28 29 30 31 1.971 1.4633 0.9936 1.3932 1.3358 1.3986 1.4734 1.0208 1.3817 1.0197 1.0145 1.4654 1.4409 1.4274 1.4304 1.428 1.4715 1.4271 1.4468 1.4145 1.4008 1.0937 1.3982 1.0911 1.4014 1.0961 1.539 1.1013 1.1112 1.4129 1.0938 1.4216 1.0952 1.095 1.1029 1.1144 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 20 9 10 10 15 11 11 32 7 7 8 6 6 9 6 6 10 3 3 7 3 3 4 5 5 9 6 6 18 7 7 17 8 8 19 4 4 4 20 20 25 11 11 17 1 1 13 12 12 19 14 14 18 2 2 2 15 15 30 2 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 34 10 15 24 24 32 33 33 8 12 12 9 13 13 10 14 14 7 11 11 4 8 8 9 16 16 18 21 21 17 22 22 19 23 23 20 25 26 25 26 26 17 27 27 13 16 16 19 28 28 18 29 29 15 30 31 30 31 31 107.3118 119.5896 123.2827 117.0171 116.2155 116.7015 122.072 121.2232 119.1839 122.515 118.2969 116.8885 123.407 119.7026 118.0316 119.3382 122.6297 123.7314 116.0135 120.2481 118.4044 122.5212 119.0676 117.6203 123.0909 119.2886 121.4511 119.5744 118.9741 118.4729 121.5655 119.9612 121.1609 120.7439 118.0835 109.8399 107.0631 111.5931 110.2989 110.2001 107.778 118.8146 120.5265 120.6589 118.638 117.8892 123.4728 120.1227 119.9534 119.9215 119.6096 120.2063 120.1826 111.7381 105.9714 110.7348 109.9683 110.2355 108.0433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 34 34 34 10 10 9 9 15 15 24 24 10 10 10 24 24 24 32 32 33 33 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 6 6 14 14 6 6 10 10 3 3 7 7 5 5 9 9 6 6 21 21 7 7 22 22 8 8 23 23 4 4 4 25 25 25 26 26 26 11 11 27 27 12 12 28 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 20 20 20 9 9 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 19 19 19 15 30 31 7 11 4 8 3 8 3 8 20 25 26 20 25 26 9 16 9 16 9 13 9 13 10 14 10 14 18 21 18 21 3 11 3 11 17 22 17 22 3 4 3 4 19 23 19 23 5 16 5 16 17 27 17 27 19 28 19 28 1 16 1 16 18 29 18 29 2 30 31 2 30 31 2 30 31 1 13 1 13 14 29 14 42.3926 162.1626 -80.9119 -1.7346 179.228 -179.2787 -0.2358 -4.3977 176.5257 -162.504 18.4194 144.4079 24.637 -93.0717 -57.325 -177.096 65.1954 -0.0008 -179.8549 -179.3444 0.8015 0.2676 -179.2187 179.5103 0.024 -2.022 177.7369 178.7032 -1.5379 -178.7148 1.0465 0.5343 -179.7044 1.689 -179.3124 -178.8047 0.1939 179.229 -0.5226 -0.2435 -179.9951 2.0915 -178.8718 -177.6589 1.3778 1.468 -177.2622 -178.7847 2.4851 -0.8082 179.0516 -179.8815 -0.0217 179.7558 -0.2046 -0.096 179.9437 0.5874 -179.974 -179.1753 0.2633 -179.8213 0.1281 -0.0656 179.8838 -0.345 -179.8987 178.418 -1.1357 -62.67 179.9402 60.9169 55.1085 -62.2813 178.6953 173.9885 56.5987 -62.4247 179.9932 0.0435 -0.0465 180.0038 -0.6912 178.8627 179.87 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.0839999999998 AuxInfo=1/0/N:18,19,12,14,15,20,13,16,17,6,8,7,11,9,10,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:34BrON2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s4s8;s5s9;s6;s7;s8;s4;s11;s1s13s16;s12;s14s18;s2s15;s12;s13;s14;s4;s15;s15;s16;s18;s19;s20;s20;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.585491 0.000000 6.109909 4.724191 0.000000 8.279230 3.089561 2.362911 0.000000 5.282868 6.492984 2.807747 4.965333 0.000000 5.372430 6.568389 2.856814 3.752439 4.932631 0.000000 4.186030 6.867567 2.468913 4.227475 3.752978 1.459312 0.000000 6.637611 5.364580 2.466430 2.481363 5.103631 1.414759 2.482474 0.000000 4.710033 6.034147 1.401370 3.649992 2.473332 2.461437 1.411855 2.818795 0.000000 6.893374 4.294436 1.330571 1.418542 4.137720 2.468310 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.21230 0.79082 0.96159 1.36138 1.34942 0.18900 0.52716 0.55040 0.01122 0.03145 0.02154 1.13230 0.85955 0.94469 0.88840 1.28741 1.18266 0.99001 0.49635 0.40080 0.24631 1.15960 0.83043 0.86863 0.75520 0.93703 1.13319 0.89648 -0.06187 0.25362 0.31023 1.15926 0.83098 0.82630 0.77996 0.96417 0.95411 1.15552 0.15573 0.13205 0.43067 1.15913 0.83123 0.82487 0.77015 1.00373 0.94536 1.18498 0.20387 0.17920 0.52992 1.17431 0.81371 0.75344 0.44431 0.92079 0.93035 0.77004 -0.21289 -0.11555 0.21200 1.17427 0.81375 0.75162 0.41954 0.92190 0.91784 0.79712 -0.17081 -0.22792 0.21607 1.17427 0.81377 0.74785 0.47153 0.93054 0.90437 0.80163 -0.23432 -0.02001 0.21411 1.17426 0.81381 0.75277 0.40822 0.85039 0.92915 0.83246 0.07937 0.12026 0.23144 1.17436 0.81390 0.76907 0.32124 0.84630 0.91534 0.79378 -0.01063 0.20971 0.21011 1.17440 0.81390 0.76665 0.32897 0.93789 0.84730 0.78283 -0.14517 -0.04404 0.18837 1.17433 0.81397 0.75195 0.54266 0.95156 0.92166 0.76108 0.16020 0.03829 0.23327 1.17424 0.81397 0.74193 0.54030 0.90467 0.93901 0.82073 -0.00111 0.17173 0.23314 1.17433 0.81398 0.75072 0.54369 0.93729 0.93018 0.76747 0.14900 0.06354 0.25033 1.17433 0.81425 0.73424 0.62519 0.89422 0.78071 0.95597 0.05944 0.07036 0.26359 1.17424 0.81406 0.74264 0.55459 0.91273 0.91765 0.83371 0.05801 0.15632 0.24548 1.17445 0.81391 0.74228 0.69899 0.77749 0.95634 0.82723 -0.06330 0.07817 0.26794 1.17438 0.81407 0.75478 0.52892 0.92005 0.95103 0.75049 -0.01163 0.14427 0.23528 1.17437 0.81409 0.75437 0.52922 0.92789 0.93860 0.75801 0.05347 0.06867 0.23470 1.17438 0.81424 0.74491 0.59963 0.89985 0.97048 0.72757 0.11105 0.25062 0.04295 0.51921 0.25217 0.51736 0.24951 0.52113 0.26702 0.50218 0.21775 0.50094 0.24455 0.51061 0.27120 0.51433 0.23549 0.51780 0.24519 0.51830 0.24603 0.51382 0.26800 0.51789 0.30311 0.49234 0.18762 0.50450 0.20359 0.48838 0.16349 -2.5163 1.2790 -1.3018 3.1084 -137.4877 -106.7931 -132.0201 -10.9411 11.1678 0.7003 -12.0540 18.6405 -6.5865 -10.9411 11.1678 0.7003 -141.0388 19.6549 -16.1034 -4.1252 54.5133 -60.5190 -50.8914 6.1851 -7.6557 -30.4712 -7607.7856 -2592.0374 -275.1810 -427.1221 121.0684 -274.3908 49.3613 -169.0922 84.7988 -1672.1108 -1277.9573 -633.6647 149.1606 64.4195 -54.4645 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 0 318.0839999999998 AuxInfo=1/0/N:18,19,12,14,15,20,13,16,17,6,8,7,11,9,10,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:34BrON2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s4s8;s5s9;s6;s7;s8;s4;s11;s1s13s16;s12;s14s18;s2s15;s12;s13;s14;s4;s15;s15;s16;s18;s19;s20;s20;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.204380 0.000000 6.164866 4.384380 0.000000 8.343083 2.949567 2.349040 0.000000 5.368906 6.027632 2.698575 4.820559 0.000000 5.457282 6.146148 2.870818 3.770909 4.886209 0.000000 4.248960 6.453403 2.490015 4.246011 3.732974 1.465392 0.000000 6.733402 4.953657 2.462326 2.474099 5.015410 1.440933 2.506569 0.000000 4.774352 5.628849 1.393189 3.632202 2.419853 2.467650 1.430384 2.814973 0.000000 6.976822 3.947459 1.335800 1.398629 4.033017 2.496882 2.847440 1.471474 2.358649 0.000000 4.241360 6.384033 2.408790 4.755050 1.381655 3.807917 2.494836 4.260387 1.446798 3.644446 0.000000 5.705312 7.259652 4.297137 4.935721 6.208690 1.427354 2.536396 2.462431 3.799837 3.797558 5.026898 0.000000 2.912305 7.782867 3.772542 5.670239 4.247318 2.547715 1.428004 3.837998 2.471720 4.272368 2.866794 3.018880 0.000000 7.931792 5.163298 3.764944 2.920720 6.399076 2.475496 3.809826 1.427122 4.241560 2.542943 5.686406 2.817025 5.021312 0.000000 9.000108 2.485463 2.844700 1.473430 4.659148 5.023264 5.194999 3.856505 4.236931 2.527638 5.012907 6.289687 6.564237 4.391124 0.000000 2.913178 7.711855 3.706725 6.045159 2.458408 4.322966 2.859330 5.138796 2.469073 4.823982 1.414490 5.268892 2.476015 6.540368 6.408703 0.000000 1.971003 8.288829 4.194455 6.385657 3.722929 3.798956 2.428579 4.932129 2.803383 5.033346 2.433870 4.413800 1.398217 6.227372 7.032393 1.412939 0.000000 7.070906 7.395457 5.137007 5.160505 7.349131 2.466996 3.819165 2.842290 4.933220 4.313188 6.261558 1.400799 4.419263 2.439965 6.612957 6.625473 5.813078 0.000000 8.084555 6.446668 4.925893 4.321590 7.434834 2.859019 4.323895 2.463816 5.115571 3.823941 6.543756 2.445769 5.261796 1.401411 5.791572 7.177896 6.600806 1.421562 0.000000 10.304108 1.463251 4.184258 2.465475 5.889518 6.149615 6.457804 4.872924 5.557806 3.721698 6.321456 7.319586 7.840243 5.098012 1.538958 7.715321 8.341324 7.457290 6.459200 0.000000 5.019586 8.197003 4.954926 5.906241 6.490638 2.185076 2.769559 3.457156 4.180884 4.678156 5.195824 1.093720 2.691080 3.910601 7.201289 5.138589 4.051779 2.154713 3.430896 8.288157 0.000000 2.992472 8.535983 4.684365 6.361476 5.338272 2.821332 2.204774 4.247143 3.471460 4.974117 3.957411 2.737610 1.091125 5.216604 7.389576 3.452916 2.160880 4.082844 5.161998 8.626751 2.045507 0.000000 8.902292 4.572496 4.126535 2.613393 6.822659 3.476229 4.701177 2.199438 4.887772 2.797119 6.299193 3.912479 5.993496 1.096128 3.992140 7.294860 7.128087 3.422809 2.147495 4.443188 5.005812 6.266804 0.000000 9.003725 3.300766 3.237998 1.020800 5.790683 4.045835 4.802095 2.627531 4.416972 2.072510 5.637122 4.999477 6.222827 2.556313 2.131169 6.870757 7.078009 4.952231 3.904047 2.736616 6.042288 6.791372 1.943409 0.000000 8.383370 2.715551 2.404544 2.082313 3.726949 5.005962 4.880296 4.063987 3.721211 2.610029 4.252727 6.370279 6.159397 4.879191 1.101267 5.665051 6.440462 6.899520 6.259588 2.181076 7.179392 7.077894 4.674317 2.987333 0.000000 9.333553 3.439261 3.330094 2.147294 4.929980 5.492785 5.630477 4.369860 4.660644 3.096134 5.353012 6.740487 6.963942 4.880939 1.111211 6.730542 7.389355 7.060983 6.246082 2.187277 7.633872 7.793565 4.477169 2.560593 1.787418 0.000000 3.001551 8.419828 4.589944 6.937955 2.732903 5.416729 3.952908 6.204343 3.468221 5.789478 2.183762 6.339443 3.458047 7.614408 7.143456 1.093774 2.183771 7.705996 8.271300 8.424109 6.147535 4.340410 8.340021 7.807409 6.310137 7.422300 0.000000 7.490259 8.405156 6.207505 6.232689 8.333112 3.455897 4.700775 3.937528 5.913795 5.408341 7.185588 2.166532 5.068611 3.431615 7.691746 7.412682 6.461488 1.095246 2.184872 8.497676 2.477481 4.522561 4.322050 5.968619 7.993594 8.124784 8.470122 0.000000 9.126470 6.879029 5.894774 4.973999 8.464563 3.953992 5.418742 3.455250 6.180358 4.709906 7.616036 3.437087 6.334329 2.169617 6.410488 8.271933 7.684374 2.187512 1.095042 6.897141 4.331841 6.173786 2.468514 4.379017 6.996346 6.841188 9.365149 2.518444 0.000000 10.897048 2.060503 4.842322 3.421178 6.129112 7.076350 7.240811 5.856852 6.202464 4.601754 6.772873 8.304568 8.583877 6.167454 2.178102 8.182138 8.950184 8.509853 7.539820 1.102925 9.242150 9.435573 5.527572 3.755735 2.534678 2.501744 8.784572 9.561600 7.987901 0.000000 10.975770 2.130189 4.840196 2.735607 6.798734 6.439222 6.957311 5.058323 6.212081 4.121177 7.117615 7.480598 8.375169 4.989250 2.190145 8.494279 9.007460 7.422080 6.280228 1.114424 8.508892 9.077623 4.155056 2.577383 3.104743 2.549264 9.266549 8.412595 6.559945 1.794378 0.000000 6.252872 5.139983 2.250913 4.061614 1.019695 4.875238 3.963589 4.706629 2.537856 3.510758 2.053016 6.273919 4.765798 6.009092 3.717369 3.349096 4.486880 7.279072 7.169269 4.919155 6.717937 5.843246 6.285115 5.052589 2.750711 3.995180 3.739151 8.317329 8.144475 5.119920 5.845471 0.000000 5.486250 6.774015 3.710229 5.778590 1.014512 5.823812 4.586036 6.021688 3.361558 5.043002 2.103989 7.103755 4.887206 7.410667 5.486493 2.712239 4.107547 8.290434 8.428573 6.649387 7.299476 5.961774 7.834161 6.758336 4.500668 5.700502 2.563779 9.249617 9.465959 6.766124 7.604116 1.772433 0.000000 9.540341 0.993632 3.869101 2.467899 5.775940 5.303645 5.706365 4.131244 5.032756 3.290462 5.926025 6.357683 7.033646 4.317525 2.522728 7.197930 7.640048 6.474517 5.561675 1.998426 7.295709 7.724171 3.808082 2.817666 2.756772 3.584325 7.982956 7.472002 6.025713 2.862302 2.512229 4.974291 6.600578 0.000000 0.4310199 0.1370729 0.1066663 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 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= 10878 NPrTT= 55393 LenC2= 9800 LenP2D= 31763. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 2.88D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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 1 1 -831.505445663732 -831.562548178333 -0.057102514600 -831.750632623803 -0.188084445470 -831.763661222198 -0.013028598395 -831.796998747956 -0.033337525758 -831.799440692622 -0.002441944666 -831.799592530522 -0.000151837900 -831.799662428838 -0.000069898316 -831.799665143987 -0.000002715149 -831.799665659098 -0.000000515111 -831.799665729742 -0.000000070644 -831.799665736459 -0.000000006717 -831.799665736967 -0.000000000509 -831.799665737004 -0.000000000037 -831.799665737018 -0.000000000014 -831.799665737 15 8.193868465196e+02 -4.770804910128e+03 1.699899831035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041354. IVT= 178689 IEndB= 178689 NGot= 939524096 MDV= 592566128 LenX= 592566128 LenY= 592513246 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.89983904e-01 5.03193567e-01 -5.12163164e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 7 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 0.017014717 0.002891492 0.002228339 -0.007245251 -0.004155047 0.024671496 0.005306874 -0.004953691 0.001099169 0.012082648 -0.011413893 -0.007207669 -0.004666672 0.009914211 0.008372859 0.012760129 -0.000448277 0.000195463 0.004011701 0.007217537 0.001023864 -0.007597704 -0.012744766 -0.000753346 -0.008647194 -0.014688785 -0.001165798 -0.010367664 0.004767095 0.004042783 -0.010991667 -0.005912120 -0.007367735 0.010173100 -0.005567408 0.001278406 -0.006910943 0.014313847 -0.001372669 -0.007741868 -0.009528876 -0.000845132 0.001877905 -0.002640262 0.001543638 0.004831965 -0.002595819 0.000937226 0.000936213 -0.005005451 0.001415557 -0.001846249 0.012203117 -0.000379963 -0.003396193 0.012017135 -0.000649943 0.001063576 -0.009414182 -0.005638315 -0.000567843 0.002488926 -0.000210165 0.003764484 -0.001225100 0.000559911 -0.003668495 0.000855135 0.000604209 -0.002679990 0.002282816 0.001822845 -0.005898782 0.007119325 -0.006213905 0.000784214 0.002698633 -0.000834822 0.002114100 -0.002916171 -0.000438700 0.001499936 0.003100485 0.000111051 -0.003225787 0.002593073 -0.000284924 0.003024018 0.004248622 -0.005152704 0.000462092 0.002645962 -0.009503757 -0.009110956 0.004465946 -0.004040869 0.009838880 -0.008158232 0.000324134 0.003016707 0.005544722 0.001829469 0.024671496 0.006571134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -831.811162663307 -831.811799049733 -0.000636386426 -831.811772094676 0.000026955056 -831.811811122005 -0.000039027329 -831.811811353810 -0.000000231805 -831.811812056622 -0.000000702812 -831.811812067956 -0.000000011334 -831.811812070474 -0.000000002518 -831.811812070808 -0.000000000334 -831.811812070849 -0.000000000041 -831.811812070869 -0.000000000020 -831.811812071 11 8.188814453584e+02 -4.770564509723e+03 1.700069334486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041354. IVT= 178689 IEndB= 178689 NGot= 939524096 MDV= 592566128 LenX= 592566128 LenY= 592513246 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= 26335 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 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 -18.757827 -14.034356 -14.005207 -13.995970 -9.988458 -9.955065 -9.954648 -9.953245 -9.942146 -9.939619 -9.936549 -9.936165 -9.928737 -9.923898 -9.923628 -9.923311 -9.920056 -9.906449 -9.903407 -0.929357 -0.899831 -0.854484 -0.826590 -0.795579 -0.780010 -0.737799 -0.713830 -0.706413 -0.683242 -0.663724 -0.655504 -0.596012 -0.593066 -0.570357 -0.565771 -0.539446 -0.521306 -0.498860 -0.476292 -0.466928 -0.461935 -0.446651 -0.439977 -0.434812 -0.422224 -0.418575 -0.397137 -0.395684 -0.392639 -0.387412 -0.385662 -0.364940 -0.348902 -0.346102 -0.342094 -0.339290 -0.327963 -0.323661 -0.309826 -0.294619 -0.284925 -0.278553 -0.246905 -0.245826 -0.239359 -0.231805 -0.223278 -0.217910 -0.195525 -0.166520 -0.080744 -0.071343 -0.039673 -0.032581 -0.003984 0.020805 0.033960 0.044231 0.055206 0.055972 0.057016 0.070267 0.082651 0.085726 0.098906 0.102324 0.111490 0.114921 0.121282 0.126682 0.138781 0.147019 0.151489 0.157683 0.167263 0.170162 0.185948 0.188601 0.192705 0.200116 0.203756 0.206193 0.211581 0.217532 0.233667 0.244114 0.250261 0.256213 0.259364 0.267383 0.274858 0.280122 0.287745 0.291609 0.293783 0.312151 0.314891 0.320780 0.324239 0.327870 0.332318 0.336440 0.341978 0.351000 0.356848 0.359233 0.366523 0.369688 0.375958 0.383554 0.385217 0.389614 0.398927 0.399990 0.405785 0.407438 0.421829 0.425166 0.431619 0.434356 0.446808 0.452013 0.457500 0.464315 0.471866 0.478830 0.500762 0.506788 0.510913 0.525382 0.541360 0.545555 0.558837 0.579343 0.592875 0.597874 0.607707 0.619689 0.624640 0.645123 0.663704 0.673169 0.685240 0.693964 0.704867 0.734942 0.743156 0.762524 0.778078 0.784480 0.812189 0.816891 0.851491 0.857944 0.881516 0.898888 0.906194 0.912047 0.928470 0.942122 0.943004 0.964910 0.977223 0.981970 0.997934 1.022179 1.036160 1.050553 1.059928 1.073105 1.097325 1.117854 1.143315 1.153337 1.164455 1.177883 1.209660 1.225111 1.242755 1.254253 1.275571 1.298878 1.324134 1.408593 1.436355 1.498102 1.519090 1.583434 1.634383 7.689717 22.251677 22.447845 22.480262 22.513957 22.557516 22.581206 22.594875 22.613458 22.642191 22.672597 22.704185 22.716636 22.745796 22.771557 22.805942 31.497760 31.516840 31.592955 41.479270 29.119057 22.045934 22.046347 22.045082 15.955128 15.955525 15.956851 15.959843 15.958000 15.952876 15.953388 15.952863 15.954272 15.955342 15.952866 15.955414 15.953928 15.953840 15.953292 2.460844 1.877116 1.826449 1.913362 1.569694 1.327529 1.154613 1.654463 1.434467 1.639322 1.676867 1.664057 1.566701 1.554867 1.535604 1.546577 1.523491 1.422067 1.238750 1.426655 1.494765 1.466629 1.504872 1.332366 1.417283 1.272128 1.356643 1.399159 1.368552 1.385444 1.441710 1.050971 1.469634 1.251903 1.040306 1.349616 1.349856 1.208771 1.426618 1.469010 1.118708 1.347669 1.827764 0.760152 1.312903 1.377628 1.096346 1.893107 2.089373 1.425167 1.542332 1.517507 1.472528 1.433624 1.522341 1.586372 1.763479 1.447604 0.386336 1.146958 0.898149 0.593970 0.921993 1.279558 1.626374 1.270508 1.226788 1.269146 1.390723 1.403030 1.633119 1.178463 1.291703 1.951801 1.360237 1.331241 1.308008 1.313176 1.731304 1.527256 1.239546 1.424018 1.612110 1.293381 1.476882 1.783441 1.582037 1.316822 1.436556 1.615989 1.249704 1.435507 1.503024 1.661145 1.492678 1.421474 1.402707 1.530473 1.488646 1.788575 1.619038 2.214738 1.413927 1.527678 1.557515 1.825480 1.685946 2.084605 1.677510 2.119635 1.935588 1.701609 1.958817 2.115693 1.957203 1.975768 2.257680 2.263653 1.680948 2.036105 1.889829 1.444544 2.349160 1.548920 2.205344 1.484140 1.439737 2.406190 2.057897 2.433377 1.819248 2.017008 1.990905 2.315343 1.721865 2.778095 2.636840 2.470846 2.317654 2.746568 3.186267 2.502425 2.716743 2.215781 2.413576 2.382601 2.218640 2.215285 2.268735 2.642525 2.550016 2.407654 2.494510 2.650196 2.455889 2.730568 2.924242 2.706682 2.658868 2.914314 2.947824 2.929182 2.856744 2.850395 2.790376 2.761877 2.925317 2.900926 2.849148 2.864143 2.639975 2.831044 2.716582 2.618589 2.953744 2.695056 2.916676 3.005380 2.781144 2.773732 3.004862 2.897340 2.687171 2.922345 3.046329 3.453982 2.974938 3.842308 4.244779 4.663233 3.425404 57.408788 57.404141 57.408490 57.404759 57.402768 57.405456 57.384599 57.410107 57.402927 57.401874 57.400232 57.398358 57.397425 57.384953 57.379512 80.070886 80.070464 80.069375 105.852449 8.188814453584D+02 PT4188.700S Mon Apr 9 13:21:33 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Br O N N N 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 -0.006276 -0.428467 -0.082543 -0.388748 -0.632445 0.309495 0.386620 0.196294 -0.192140 -0.043176 0.348905 -0.348960 -0.338598 -0.380534 -0.372287 -0.409425 -0.273497 -0.261633 -0.253405 -0.335681 0.228624 0.233128 0.211853 0.280071 0.254506 0.218187 0.250182 0.237008 0.235678 0.218181 0.179000 0.320045 0.291909 0.348132 0.00000 -9.95506 -9.95465 -9.95324 -9.94215 -9.93962 -9.93655 -9.93617 -9.92874 -9.92390 -9.92363 -9.92331 -9.92006 -9.90645 -9.90341 -0.92936 -0.89983 -0.85448 -0.82659 -0.79558 -0.78001 -0.73780 -0.71383 -0.70641 -0.68324 -0.66372 -0.65550 -0.59601 -0.59307 -0.57036 -0.56577 -0.53945 -0.52131 -0.49886 -0.47629 -0.46693 -0.46194 -0.44665 -0.43998 -0.43481 -0.42222 -0.41858 -0.39714 -0.39568 -0.39264 -0.38741 -0.38566 -0.36494 -0.34890 -0.34610 -0.34209 -0.33929 -0.32796 -0.32366 -0.30983 -0.29462 -0.28493 -0.27855 -0.24691 -0.24583 -0.23936 -0.23181 -0.22328 -0.21791 -0.19553 -0.16652 -0.08074 -0.07134 -0.03967 -0.03258 -0.00398 0.02080 0.03396 0.04423 0.05521 0.05597 0.05702 0.07027 0.08265 0.08573 0.09891 0.10232 0.11149 0.11492 0.12128 0.12668 0.13878 0.14702 0.15149 0.15768 0.16726 0.17016 0.18595 0.18860 0.19270 0.20012 0.20376 0.20619 0.21158 0.21753 0.23367 0.24411 0.25026 0.25621 0.25936 0.26738 0.27486 0.28012 0.28775 0.29161 0.29378 0.31215 0.31489 0.32078 0.32424 0.32787 0.33232 0.33644 0.34198 0.35100 0.35685 0.35923 0.36652 0.36969 0.37596 0.38355 0.38522 0.38961 0.39893 0.39999 0.40579 0.40744 0.42183 0.42517 0.43162 0.43436 0.44681 0.45201 0.45750 0.46432 0.47187 0.47883 0.50076 0.50679 0.51091 0.52538 0.54136 0.54555 0.55884 0.57934 0.59287 0.59787 0.60771 0.61969 0.62464 0.64512 0.66370 0.67317 0.68524 0.69396 0.70487 0.73494 0.74316 0.76252 0.77808 0.78448 0.81219 0.81689 0.85149 0.85794 0.88152 0.89889 0.90619 0.91205 0.92847 0.94212 0.94300 0.96491 0.97722 0.98197 0.99793 1.02218 1.03616 1.05055 1.05993 1.07311 1.09732 1.11785 1.14332 1.15334 1.16446 1.17788 1.20966 1.22511 1.24276 1.25425 1.27557 1.29888 1.32413 1.40859 1.43635 1.49810 1.51909 1.58343 1.63438 7.68972 22.25168 22.44784 22.48026 22.51396 22.55752 22.58121 22.59487 22.61346 22.64219 22.67260 22.70419 22.71664 22.74580 22.77156 22.80594 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-0.02697 -0.00318 -0.01579 -0.01214 -0.00914 -0.00914 0.02692 0.01435 -0.01127 -0.00026 -0.01708 0.01146 0.00030 0.01265 -0.00311 0.01078 0.02452 -0.02465 -0.05732 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.21340 0.78534 0.95342 1.35934 1.34878 0.20063 0.53686 0.55803 0.01119 0.03249 0.02294 1.13237 0.85949 0.94834 0.90313 1.25682 1.16295 1.01469 0.46353 0.37697 0.31588 1.15957 0.83047 0.86573 0.75085 0.93497 1.12910 0.91119 -0.04641 0.27077 0.31028 1.15912 0.83116 0.81455 0.75039 0.97361 0.95929 1.18008 0.16349 0.13498 0.45766 1.15902 0.83139 0.81370 0.75023 1.00344 0.95194 1.20388 0.23702 0.17989 0.54357 1.17435 0.81374 0.75185 0.47342 0.90876 0.92612 0.76605 -0.20331 -0.12038 0.21111 1.17429 0.81378 0.74920 0.44422 0.91423 0.90919 0.79903 -0.16678 -0.24189 0.21782 1.17429 0.81380 0.74570 0.49030 0.92036 0.89764 0.80410 -0.23677 -0.01623 0.22215 1.17426 0.81383 0.75212 0.41554 0.84952 0.92720 0.83266 0.06019 0.13993 0.23055 1.17435 0.81393 0.76982 0.29333 0.84545 0.91685 0.79631 0.00337 0.20646 0.19093 1.17440 0.81392 0.76651 0.31845 0.93323 0.85244 0.78275 -0.17967 -0.04617 0.17966 1.17436 0.81399 0.75154 0.55753 0.94659 0.91487 0.75794 0.16230 0.03658 0.23677 1.17426 0.81401 0.74119 0.55429 0.89618 0.93170 0.82274 0.01042 0.18015 0.24333 1.17436 0.81400 0.74936 0.56104 0.92766 0.92353 0.76711 0.13535 0.05545 0.25824 1.17430 0.81426 0.73381 0.61938 0.91212 0.78764 0.94353 0.08781 0.09179 0.21785 1.17426 0.81410 0.74116 0.56399 0.90398 0.91249 0.83632 0.06030 0.16024 0.25210 1.17452 0.81392 0.74475 0.69401 0.75156 0.94787 0.82221 -0.02900 0.04205 0.26596 1.17441 0.81409 0.75518 0.53613 0.91277 0.94467 0.74678 -0.01212 0.14113 0.23858 1.17440 0.81412 0.75383 0.54187 0.92346 0.92916 0.75536 0.06119 0.07062 0.23716 1.17442 0.81427 0.74384 0.60139 0.90437 0.95919 0.71883 0.10827 0.23661 0.04783 0.51784 0.25104 0.51539 0.24820 0.51943 0.28197 0.49932 0.20463 0.50731 0.23118 0.51131 0.27526 0.51180 0.24221 0.51535 0.25056 0.51552 0.25173 0.51509 0.26280 0.51432 0.30787 0.48170 0.18051 0.49532 0.19915 0.48351 0.16799 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 Br O N N N 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 -0.022430 -0.434164 -0.116516 -0.424339 -0.674072 0.298294 0.386905 0.184671 -0.195817 -0.010801 0.404482 -0.352465 -0.368274 -0.366093 -0.382503 -0.418937 -0.227842 -0.251625 -0.261159 -0.309018 0.231121 0.236412 0.198600 0.296050 0.261507 0.213423 0.245989 0.234088 0.232760 0.222118 0.177804 0.337790 0.305538 0.348506 0.00000 -1.31323397e+00 3.14727277e-01 -9.99695477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3379 0.8000 -2.5410 4.2706 -135.3994 -103.3109 -134.9595 -8.7859 12.0637 4.9065 -10.8428 21.2457 -10.4029 -8.7859 12.0637 4.9065 -189.0404 6.6632 -30.5422 -16.2085 34.9161 -73.8191 -42.8789 10.5378 -20.0613 -27.2841 -7364.0893 -2502.1775 -331.6867 -231.9537 84.1501 -197.0316 95.6071 -190.1676 106.2829 -1560.0649 -1321.1735 -645.1774 148.0465 19.7016 -52.4002 0 -831.8118121 5.848E-9 3.671E-5 -8.0613774,15.7956584,-7.734281,-6.5321145,8.9690634,3.6478526 C01 [X(C15H14Br1N3O1)] -1.313234 0.3147273 -0.9996955 @ 0.000017458 -0.000005618 -0.000010035 0.000029662 0.000038617 0.000061372 0.000025962 -0.000066192 0.000007760 0.000079875 0.000005264 -0.000130714 -0.000041480 0.000001250 0.000036573 -0.000011475 -0.000027976 -0.000006105 -0.000055171 -0.000055619 -0.000004714 0.000051900 0.000001506 -0.000013193 -0.000018459 0.000085855 -0.000026045 -0.000114629 0.000035691 0.000062526 0.000087420 -0.000011842 0.000000085 0.000002451 0.000030999 -0.000001622 0.000100376 -0.000028992 -0.000004728 -0.000020806 0.000036634 0.000004006 -0.000058228 0.000030340 0.000039511 -0.000057362 -0.000028211 -0.000001979 -0.000033780 0.000061827 -0.000007125 0.000010276 -0.000004803 0.000001080 -0.000007792 -0.000006744 -0.000002479 0.000002125 -0.000005016 -0.000117482 0.000002339 -0.000004288 -0.000004511 -0.000016205 0.000002305 -0.000004857 0.000005212 -0.000013539 0.000001130 -0.000012792 -0.000005975 0.000041837 0.000001746 -0.000021636 0.000015464 0.000026294 0.000012079 0.000019217 0.000006220 -0.000002550 -0.000014015 0.000005969 -0.000000346 -0.000006877 0.000001930 0.000002174 0.000005514 0.000013801 0.000007550 0.000032690 0.000008780 0.000003077 0.000038292 -0.000017674 -0.000004080 -0.000012064 0.000017964 -0.000022111 -0.000014474 -0.000031906 -0.000039629 0.000015963 318.0839999999998 AuxInfo=1/0/N:18,19,12,14,15,20,13,16,17,6,8,7,11,9,10,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:34BrON2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s4s8;s5s9;s6;s7;s8;s4;s11;s1s13s16;s12;s14s18;s2s15;s12;s13;s14;s4;s15;s15;s16;s18;s19;s20;s20;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000289034 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14BrN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.0839999999998 0 1 AuxInfo=1/0/N:18,19,12,14,15,20,13,16,17,6,8,7,11,9,10,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:34BrON2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s4s8;s5s9;s6;s7;s8;s4;s11;s1s13s16;s12;s14s18;s2s15;s12;s13;s14;s4;s15;s15;s16;s18;s19;s20;s20;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12701.inp" -scrdir="/scratch/" chk=000289034-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 000289034 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 79 16 14 14 14 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 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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| 0.000147 0.000045 0.012196 0.003700 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.632694e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1419.8018914261 229 531 229 70 70 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 0 318.0839999999998 AuxInfo=1/0/N:18,19,12,14,15,20,13,16,17,6,8,7,11,9,10,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:34BrON2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s4s8;s5s9;s6;s7;s8;s4;s11;s1s13s16;s12;s14s18;s2s15;s12;s13;s14;s4;s15;s15;s16;s18;s19;s20;s20;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.204380 0.000000 6.164866 4.384380 0.000000 8.343084 2.949567 2.349040 0.000000 5.368905 6.027632 2.698575 4.820559 0.000000 5.457282 6.146148 2.870818 3.770909 4.886209 0.000000 4.248960 6.453403 2.490015 4.246011 3.732974 1.465392 0.000000 6.733402 4.953657 2.462326 2.474100 5.015409 1.440933 2.506569 0.000000 4.774353 5.628849 1.393188 3.632202 2.419852 2.467650 1.430385 2.814973 0.000000 6.976822 3.947459 1.335801 1.398630 4.033017 2.496882 2.847440 1.471473 2.358649 0.000000 4.241360 6.384032 2.408789 4.755049 1.381654 3.807917 2.494836 4.260387 1.446798 3.644446 0.000000 5.705312 7.259652 4.297137 4.935721 6.208689 1.427353 2.536395 2.462431 3.799837 3.797557 5.026898 0.000000 2.912306 7.782867 3.772543 5.670239 4.247318 2.547715 1.428004 3.837999 2.471721 4.272368 2.866795 3.018879 0.000000 7.931792 5.163297 3.764945 2.920719 6.399075 2.475496 3.809826 1.427122 4.241560 2.542942 5.686406 2.817026 5.021312 0.000000 9.000108 2.485463 2.844699 1.473430 4.659148 5.023264 5.194999 3.856506 4.236930 2.527639 5.012906 6.289687 6.564237 4.391124 0.000000 2.913177 7.711855 3.706725 6.045159 2.458408 4.322966 2.859330 5.138795 2.469073 4.823982 1.414491 5.268891 2.476015 6.540368 6.408703 0.000000 1.971004 8.288829 4.194455 6.385657 3.722929 3.798956 2.428578 4.932129 2.803383 5.033345 2.433871 4.413799 1.398217 6.227372 7.032393 1.412938 0.000000 7.070907 7.395457 5.137007 5.160506 7.349131 2.466996 3.819166 2.842291 4.933221 4.313188 6.261559 1.400800 4.419264 2.439965 6.612957 6.625473 5.813078 0.000000 8.084556 6.446668 4.925893 4.321590 7.434833 2.859019 4.323895 2.463816 5.115571 3.823941 6.543756 2.445769 5.261795 1.401411 5.791571 7.177896 6.600806 1.421562 0.000000 10.304108 1.463251 4.184259 2.465475 5.889519 6.149615 6.457804 4.872924 5.557806 3.721699 6.321456 7.319586 7.840244 5.098012 1.538958 7.715322 8.341325 7.457290 6.459200 0.000000 5.019586 8.197003 4.954926 5.906241 6.490637 2.185076 2.769559 3.457156 4.180884 4.678156 5.195824 1.093720 2.691079 3.910602 7.201288 5.138588 4.051779 2.154714 3.430897 8.288157 0.000000 2.992472 8.535983 4.684365 6.361476 5.338271 2.821332 2.204774 4.247143 3.471460 4.974116 3.957412 2.737609 1.091124 5.216604 7.389576 3.452916 2.160880 4.082845 5.161998 8.626752 2.045507 0.000000 8.902292 4.572495 4.126535 2.613393 6.822658 3.476229 4.701177 2.199438 4.887771 2.797118 6.299193 3.912479 5.993496 1.096128 3.992140 7.294860 7.128087 3.422809 2.147495 4.443188 5.005813 6.266804 0.000000 9.003725 3.300766 3.237998 1.020800 5.790682 4.045835 4.802095 2.627531 4.416971 2.072510 5.637122 4.999477 6.222827 2.556313 2.131169 6.870757 7.078008 4.952231 3.904047 2.736616 6.042288 6.791372 1.943409 0.000000 8.383371 2.715550 2.404544 2.082313 3.726949 5.005962 4.880296 4.063987 3.721211 2.610029 4.252727 6.370279 6.159398 4.879190 1.101266 5.665052 6.440462 6.899520 6.259587 2.181076 7.179392 7.077895 4.674316 2.987332 0.000000 9.333554 3.439261 3.330094 2.147294 4.929980 5.492785 5.630478 4.369860 4.660644 3.096134 5.353012 6.740487 6.963943 4.880939 1.111211 6.730542 7.389356 7.060983 6.246082 2.187277 7.633873 7.793565 4.477169 2.560593 1.787418 0.000000 3.001551 8.419828 4.589944 6.937955 2.732902 5.416729 3.952908 6.204344 3.468221 5.789478 2.183762 6.339443 3.458048 7.614409 7.143456 1.093775 2.183771 7.705997 8.271300 8.424110 6.147535 4.340410 8.340021 7.807409 6.310138 7.422300 0.000000 7.490259 8.405156 6.207505 6.232689 8.333111 3.455897 4.700775 3.937528 5.913795 5.408341 7.185588 2.166532 5.068611 3.431615 7.691747 7.412682 6.461488 1.095245 2.184872 8.497676 2.477481 4.522561 4.322050 5.968620 7.993594 8.124785 8.470122 0.000000 9.126470 6.879029 5.894774 4.973999 8.464562 3.953992 5.418742 3.455250 6.180359 4.709905 7.616036 3.437088 6.334329 2.169617 6.410489 8.271933 7.684374 2.187512 1.095042 6.897141 4.331842 6.173786 2.468515 4.379017 6.996345 6.841188 9.365149 2.518444 0.000000 10.897048 2.060503 4.842322 3.421178 6.129112 7.076350 7.240811 5.856852 6.202464 4.601755 6.772872 8.304567 8.583877 6.167454 2.178102 8.182138 8.950183 8.509853 7.539820 1.102924 9.242149 9.435573 5.527571 3.755735 2.534678 2.501744 8.784572 9.561600 7.987901 0.000000 10.975771 2.130189 4.840196 2.735607 6.798735 6.439222 6.957311 5.058323 6.212080 4.121177 7.117615 7.480598 8.375169 4.989250 2.190146 8.494280 9.007460 7.422080 6.280228 1.114424 8.508892 9.077623 4.155056 2.577382 3.104743 2.549264 9.266550 8.412595 6.559945 1.794379 0.000000 6.252872 5.139983 2.250913 4.061614 1.019695 4.875238 3.963589 4.706629 2.537855 3.510758 2.053015 6.273918 4.765798 6.009092 3.717369 3.349096 4.486880 7.279072 7.169269 4.919155 6.717936 5.843246 6.285114 5.052589 2.750711 3.995180 3.739151 8.317328 8.144475 5.119920 5.845471 0.000000 5.486250 6.774015 3.710229 5.778590 1.014512 5.823812 4.586036 6.021688 3.361558 5.043002 2.103989 7.103755 4.887206 7.410667 5.486493 2.712239 4.107547 8.290434 8.428573 6.649388 7.299476 5.961774 7.834161 6.758336 4.500668 5.700502 2.563779 9.249616 9.465959 6.766124 7.604116 1.772433 0.000000 9.540341 0.993632 3.869101 2.467898 5.775941 5.303645 5.706366 4.131244 5.032755 3.290462 5.926025 6.357682 7.033646 4.317524 2.522727 7.197930 7.640048 6.474517 5.561674 1.998426 7.295709 7.724171 3.808081 2.817665 2.756771 3.584325 7.982957 7.472001 6.025712 2.862302 2.512229 4.974291 6.600577 0.000000 C15H14BrN3O 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 0 318.0839999999998 AuxInfo=1/0/N:18,19,12,14,15,20,13,16,17,6,8,7,11,9,10,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:34BrON2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s4s8;s5s9;s6;s7;s8;s4;s11;s1s13s16;s12;s14s18;s2s15;s12;s13;s14;s4;s15;s15;s16;s18;s19;s20;s20;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4310199 0.1370729 0.1066663 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= 10878 NPrTT= 55393 LenC2= 9800 LenP2D= 31763. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 2.88D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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 1 1 -831.529354072896 -831.575261196903 -0.045907124007 -831.751507819888 -0.176246622985 -831.760512278677 -0.009004458789 -831.808953795179 -0.048441516502 -831.811562272310 -0.002608477131 -831.811729256891 -0.000166984581 -831.811845089635 -0.000115832744 -831.811850238713 -0.000005149078 -831.811851024354 -0.000000785642 -831.811851117139 -0.000000092785 -831.811851127157 -0.000000010018 -831.811851127905 -0.000000000748 -831.811851127936 -0.000000000031 -831.811851127928 0.000000000007 -831.811851128 15 8.188811662099e+02 -4.770563857257e+03 1.700068948493e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=353041730. IVT= 179065 IEndB= 179065 NGot= 939524096 MDV= 592565752 LenX= 592565752 LenY= 592512870 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523523 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=352872979. 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= 26335 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= 1.11D-14 1.00D-09 XBig12= 9.38D+02 1.55D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.15D+02 2.40D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.54D+00 2.11D-01. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.18D-03 4.51D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.55D-07 3.57D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.12D-11 4.20D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 4.11D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 506 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.052 -16.733 260.570 11.621 9.007 91.060 631.430 -38.488 544.760 28.900 22.796 143.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2941.800S Mon Apr 9 13:33:58 2018 -18.75782 -14.03437 -14.00521 -13.99599 -9.98847 -9.95507 -9.95465 -9.95325 -9.94215 -9.93963 -9.93655 -9.93617 -9.92874 -9.92390 -9.92363 -9.92331 -9.92006 -9.90645 -9.90341 -0.92935 -0.89984 -0.85449 -0.82659 -0.79558 -0.78001 -0.73780 -0.71383 -0.70642 -0.68325 -0.66372 -0.65551 -0.59601 -0.59307 -0.57036 -0.56577 -0.53945 -0.52131 -0.49886 -0.47629 -0.46693 -0.46194 -0.44665 -0.43998 -0.43481 -0.42223 -0.41858 -0.39714 -0.39569 -0.39264 -0.38741 -0.38567 -0.36494 -0.34890 -0.34610 -0.34210 -0.33929 -0.32797 -0.32366 -0.30983 -0.29462 -0.28493 -0.27855 -0.24690 -0.24583 -0.23936 -0.23181 -0.22329 -0.21791 -0.19553 -0.16652 -0.08075 -0.07135 -0.03968 -0.03258 -0.00399 0.02080 0.03395 0.04423 0.05520 0.05597 0.05704 0.07026 0.08265 0.08572 0.09890 0.10232 0.11148 0.11491 0.12128 0.12668 0.13878 0.14702 0.15148 0.15768 0.16725 0.17016 0.18594 0.18859 0.19270 0.20009 0.20376 0.20618 0.21157 0.21752 0.23365 0.24409 0.25022 0.25620 0.25935 0.26738 0.27484 0.28011 0.28771 0.29160 0.29377 0.31214 0.31489 0.32078 0.32426 0.32785 0.33231 0.33641 0.34197 0.35097 0.35685 0.35923 0.36650 0.36968 0.37597 0.38355 0.38523 0.38960 0.39891 0.39997 0.40578 0.40744 0.42182 0.42515 0.43162 0.43433 0.44681 0.45200 0.45746 0.46430 0.47183 0.47885 0.50075 0.50676 0.51091 0.52537 0.54134 0.54552 0.55884 0.57937 0.59288 0.59787 0.60770 0.61970 0.62465 0.64512 0.66369 0.67318 0.68522 0.69396 0.70486 0.73491 0.74315 0.76252 0.77808 0.78447 0.81217 0.81690 0.85149 0.85795 0.88151 0.89888 0.90620 0.91205 0.92847 0.94212 0.94301 0.96490 0.97723 0.98195 0.99792 1.02215 1.03615 1.05054 1.05993 1.07309 1.09731 1.11781 1.14330 1.15330 1.16445 1.17787 1.20969 1.22509 1.24275 1.25427 1.27556 1.29889 1.32412 1.40860 1.43635 1.49809 1.51909 1.58338 1.63439 7.68974 22.25167 22.44784 22.48025 22.51395 22.55752 22.58120 22.59487 22.61345 22.64219 22.67259 22.70418 22.71663 22.74579 22.77155 22.80594 31.49776 31.51683 31.59294 41.47928 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 Br O N N N 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 -0.022421 -0.434158 -0.116356 -0.424254 -0.674088 0.298322 0.386982 0.184864 -0.195959 -0.011209 0.404524 -0.352527 -0.368202 -0.366201 -0.382475 -0.418988 -0.227890 -0.251573 -0.261154 -0.309043 0.231150 0.236380 0.198641 0.296084 0.261524 0.213416 0.246015 0.234061 0.232761 0.222124 0.177812 0.337790 0.305533 0.348518 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 Br O N N N C C C C C C C C C C C C C C C -0.022421 -0.085640 -0.116356 -0.128170 -0.030765 0.298322 0.386982 0.184864 -0.195959 -0.011209 0.404524 -0.121377 -0.131822 -0.167560 0.092464 -0.172973 -0.227890 -0.017512 -0.028393 0.090892 0.00000 -1.36038131e+00 4.24042564e-01 -8.90170793e-01 3.31052266e+02 -1.67330764e+01 2.60570109e+02 1.16213188e+01 9.00697478e+00 9.10598411e+01 -4.3538 0.0003 0.0003 0.0004 4.7674 7.1500 19.2215 32.8958 53.6677 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 19.1365 32.8866 53.6653 74.2710 102.1751 113.3327 130.7728 155.2459 190.5830 207.5429 217.3826 234.9629 247.4064 285.2788 293.0639 358.2469 366.5471 399.8237 413.4015 416.5381 443.2027 458.1683 484.0447 491.9851 526.0011 540.1499 567.3715 585.3632 596.8480 614.3840 621.0453 651.8052 660.8664 709.5607 748.0192 773.2909 787.1924 805.1879 831.5075 847.6389 850.7198 869.6826 883.4196 888.3001 922.2298 949.9155 991.1030 1005.8384 1028.1697 1041.8990 1056.0765 1087.0831 1098.4931 1111.5363 1132.5439 1180.7332 1187.1772 1190.3348 1210.7769 1252.1853 1279.4185 1293.6987 1301.6987 1314.8586 1339.6641 1362.4452 1378.8019 1391.6203 1398.7266 1414.6086 1435.0569 1453.4437 1467.4630 1473.5284 1484.3946 1518.5459 1532.4052 1565.1560 1582.8372 1587.6470 1610.2359 1620.8213 2923.9040 2957.6587 3072.1802 3095.0159 3121.6969 3138.4562 3155.7766 3161.0541 3170.1518 3182.7022 3517.3506 3526.8303 3554.1382 3697.3070 6.1848 6.5696 5.6927 4.6452 4.3873 4.3848 4.5200 5.0947 3.7006 4.6096 4.6989 4.5480 4.4954 3.0615 4.0359 2.9994 1.5788 1.9184 1.8816 3.2945 2.9284 4.1628 3.5273 2.9871 5.2874 1.4688 3.1275 1.9145 4.5577 1.6227 5.5330 5.7930 3.9797 7.0518 2.4124 1.8360 2.1452 6.7649 1.6909 1.9080 2.7360 1.9175 1.8822 4.2662 7.4242 1.3934 1.3436 3.1150 1.7169 3.0290 2.6033 2.4982 2.1919 1.6064 2.3091 1.4774 1.2774 1.5188 1.2356 1.5257 1.6800 2.9501 1.7272 1.4446 2.1131 2.1005 1.2672 7.2530 3.9404 2.5906 3.6124 2.6367 1.1284 1.3322 2.5285 2.0686 4.6817 1.9919 4.9989 5.7410 2.8786 5.8206 1.0713 1.0708 1.0916 1.0911 1.0864 1.0882 1.0939 1.0922 1.0996 1.0910 1.0654 1.0460 1.0754 1.1022 0.0013 0.0042 0.0097 0.0151 0.0270 0.0332 0.0455 0.0723 0.0792 0.1170 0.1308 0.1479 0.1621 0.1468 0.2042 0.2268 0.1250 0.1807 0.1895 0.3368 0.3389 0.5149 0.4869 0.4260 0.8619 0.2525 0.5932 0.3865 0.9566 0.3609 1.2574 1.4501 1.0241 2.0918 0.7953 0.6468 0.7832 2.5841 0.6888 0.8077 1.1667 0.8545 0.8654 1.9834 3.7203 0.7408 0.7776 1.8568 1.0693 1.9373 1.7107 1.7394 1.5583 1.1693 1.7450 1.2135 1.0608 1.2679 1.0673 1.4095 1.6202 2.9090 1.7243 1.4715 2.2344 2.2972 1.4193 8.2757 4.5421 3.0544 4.3831 3.2817 1.4317 1.7042 3.2825 2.8104 6.4773 2.8750 7.3790 8.5259 4.3975 9.0092 5.3961 5.5188 6.0702 6.1582 6.2379 6.3155 6.4188 6.4301 6.5111 6.5114 7.7656 7.6660 8.0040 8.8773 2.6239 0.9231 1.0233 0.7652 1.7598 9.0525 3.5336 1.1628 4.2263 2.5893 3.0740 8.2231 0.2837 3.1676 1.3605 20.5309 118.2205 31.4586 75.9105 27.5597 27.3386 36.1506 2.5788 12.9430 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