Gaussian 09 GINC-KIMIK2025 CBGUSER 000188394 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.0772999999998 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,19,6,7,8,9,18,5,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:30BrO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2s4;s1s18;s10;s11;s4;s12;s13;s14;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12218.inp" -scrdir="/scratch/" chk=000188394.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 000188394 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 79 16 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 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 18 8 9 5 18 22 6 7 8 10 9 11 12 13 14 20 15 21 16 23 17 24 16 25 17 26 27 28 19 29 30 1.9399 1.212 1.361 1.359 1.4433 1.4011 1.0257 1.4171 1.4104 1.4381 1.4415 1.4433 1.4427 1.4487 1.4492 1.3636 1.0903 1.3627 1.0901 1.3609 1.0919 1.3603 1.0917 1.4381 1.0892 1.4385 1.0891 1.0902 1.0902 1.5156 1.1111 1.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 18 4 4 6 5 5 8 5 5 9 3 3 6 3 3 7 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 4 1 1 1 18 18 29 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 18 22 22 6 7 7 8 10 10 9 11 11 6 12 12 7 13 13 14 20 20 15 21 21 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 4 19 19 18 29 30 29 30 30 118.9102 123.4936 114.0493 122.0834 117.609 121.9122 120.4061 117.7102 124.1867 118.0982 117.4543 124.7233 117.8199 122.636 117.9164 119.4475 122.8662 117.6614 119.4681 120.8766 118.7038 120.4089 121.0731 118.3694 120.5496 120.1311 117.3378 122.5308 120.1958 117.2818 122.5223 120.8118 121.1207 118.0661 120.8312 121.07 118.0973 120.612 121.1915 118.1956 120.6105 121.214 118.1753 123.7898 122.0404 114.1558 111.0024 108.6971 109.0747 109.7816 111.2723 106.893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 18 18 22 22 5 5 22 22 4 4 7 7 4 4 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 3 3 6 6 3 3 7 7 6 6 20 20 7 7 21 21 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 2 2 2 4 4 4 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 8 8 9 9 5 5 5 5 18 18 18 18 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 19 6 12 7 13 6 7 6 7 2 19 2 19 8 10 8 10 9 11 9 11 3 12 3 12 14 20 14 20 3 13 3 13 15 21 15 21 16 23 16 23 17 24 17 24 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 28 1 29 30 1 29 30 0.0828 -179.8337 -0.9656 179.7937 121.6767 -61.4131 -51.4243 125.4859 8.3297 -173.0111 -179.1091 -0.4498 175.6308 -5.1919 -1.3282 177.8491 -176.2981 3.1183 0.5272 179.9436 1.053 -179.0317 -178.1755 1.7398 179.4493 -1.7344 -1.3764 177.4399 0.6635 179.8911 -178.7941 0.4335 -179.6009 1.4155 -0.1864 -179.17 179.0098 -0.7844 -0.9095 179.2963 178.8951 -1.2358 -0.3724 179.4967 0.1516 179.7165 -178.6445 0.9204 -0.1327 -179.6694 178.8289 -0.7079 -0.3418 -179.9812 179.4414 -0.198 0.0519 179.8865 -179.8101 0.0244 0.7391 -179.6109 -178.8388 0.8112 0.2056 -179.6339 179.7557 -0.0838 -149.1028 -28.9049 89.2211 32.2117 152.4096 -89.4645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 9180 NPrTT= 47082 LenC2= 8415 LenP2D= 27993. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 4.67D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00946 0.01504 0.01589 0.01604 0.01623 0.01650 0.01667 0.01699 0.01780 0.01852 0.01876 0.01892 0.01915 0.02008 0.02056 0.02057 0.02083 0.02085 0.02187 0.02193 0.02320 0.02332 0.02621 0.03763 0.06591 0.06776 0.13217 0.14982 0.15963 0.15996 0.15999 0.15999 0.16000 0.16001 0.16052 0.16128 0.16206 0.16626 0.22001 0.22015 0.22091 0.22508 0.22607 0.23352 0.24256 0.24437 0.24534 0.24983 0.25005 0.25148 0.27954 0.31957 0.32449 0.32898 0.34594 0.34621 0.34761 0.34779 0.34788 0.34831 0.34912 0.34938 0.35951 0.36712 0.37047 0.37420 0.38148 0.38693 0.39110 0.39439 0.40552 0.41096 0.42406 0.43261 0.46362 0.47682 0.50182 0.50347 0.51031 0.51881 0.52151 0.52768 0.90971 RFO step: Lambda=-1.26663302D-07. 1 2 3 0.00137765 0.00000196 0.00000000 0.00000187 0.00000035 0.00000035 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 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 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 3.85653 2.39084 2.58739 2.58812 2.71077 2.61164 1.94121 2.69832 2.69133 2.75935 2.72100 2.76668 2.71908 2.71975 2.72055 2.63171 2.07064 2.62814 2.06365 2.62814 2.06760 2.62630 2.06733 2.71609 2.07002 2.71791 2.06982 2.06976 2.06999 2.89813 2.07761 2.08053 2.06074 2.21094 2.04181 2.01840 2.05817 2.12835 2.09575 2.05556 2.15805 2.06953 2.04780 2.16689 2.06808 2.14982 2.05587 2.07746 2.15608 2.04920 2.07768 2.10641 2.09228 2.08417 2.10653 2.08652 2.09001 2.10828 2.04144 2.13345 2.10707 2.04131 2.13477 2.10639 2.09209 2.08464 2.10850 2.09088 2.08379 2.09783 2.09968 2.08561 2.09791 2.09974 2.08551 2.19681 2.03113 2.05517 2.04425 1.84073 1.83456 1.90209 1.91779 1.92090 -0.01749 3.13358 -0.01478 -3.13314 2.16164 -1.02591 -0.80576 2.28987 0.08395 -3.07130 3.05338 -0.10187 3.08373 -0.06802 -0.01280 3.11864 -3.11076 -0.00094 -0.01610 3.09372 0.03138 -3.11981 -3.10059 0.03141 3.12334 -0.04554 -0.02848 3.08582 0.03162 -3.13356 -3.08006 0.03794 -3.13606 0.02284 -0.02658 3.13232 3.12041 -0.01566 -0.01211 3.13501 3.09684 -0.03547 -0.02260 3.12827 0.00584 3.13546 -3.10859 0.02103 -0.00076 -3.13746 3.12350 -0.01321 -0.01089 -3.14016 3.12488 -0.00439 -0.00492 -3.13944 3.12689 -0.00763 0.01440 -3.13942 -3.11527 0.01410 0.01715 -3.13146 -3.12931 0.00526 -3.00644 -0.92002 1.18608 0.14751 2.23393 -1.94316 -0.00006 0.00006 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00006 0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00008 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00005 -0.00006 0.00011 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00039 0.00005 0.00005 0.00003 0.00001 -0.00007 0.00002 -0.00001 -0.00002 0.00001 -0.00006 0.00002 -0.00003 -0.00005 -0.00005 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00008 0.00001 0.00001 -0.00002 0.00005 0.00004 -0.00009 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00004 0.00000 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00004 0.00008 -0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00008 -0.00015 -0.00006 0.00011 0.00000 -0.00002 -0.00008 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0.00005 0.00000 -0.00002 0.00006 -0.00004 -0.00001 0.00003 0.00000 0.00000 -0.00009 0.00009 0.00001 0.00006 -0.00007 -0.00002 0.00018 -0.00016 -0.00003 0.00019 -0.00017 -0.00004 -0.00007 0.00012 -0.00001 -0.00008 0.00009 0.00006 -0.00017 0.00010 0.00003 -0.00015 0.00012 -0.00020 -0.00022 0.00042 -0.00003 0.00017 0.00025 -0.00015 -0.00017 -0.00006 -0.00002 0.00032 0.00020 -0.00058 -0.00093 -0.00044 -0.00125 -0.00076 -0.00025 0.00010 0.00005 0.00040 0.00027 0.00014 -0.00021 -0.00033 -0.00013 0.00018 0.00037 0.00068 0.00002 -0.00032 0.00014 -0.00020 0.00016 0.00022 0.00004 0.00010 -0.00038 0.00041 -0.00067 0.00012 -0.00020 -0.00025 0.00012 0.00006 -0.00010 -0.00018 0.00023 0.00014 0.00044 0.00057 -0.00030 -0.00017 0.00010 0.00001 0.00004 -0.00005 -0.00018 0.00006 -0.00012 0.00012 -0.00009 -0.00005 0.00001 0.00004 0.00024 0.00018 0.00011 0.00005 -0.00008 -0.00012 0.00001 -0.00002 0.00000 0.00006 -0.00024 -0.00018 -0.00114 -0.00105 -0.00132 -0.00145 -0.00136 -0.00164 -0.00071 0.00009 0.00004 0.00002 0.00011 -0.00013 0.00003 -0.00014 0.00001 0.00003 -0.00007 0.00004 -0.00006 -0.00007 -0.00004 0.00003 -0.00002 0.00004 -0.00001 0.00005 -0.00001 0.00001 -0.00001 -0.00011 -0.00001 -0.00010 -0.00001 0.00000 0.00000 0.00028 0.00004 0.00000 0.00000 -0.00026 0.00017 0.00013 0.00004 -0.00009 0.00007 0.00000 -0.00007 0.00008 -0.00004 0.00002 0.00003 -0.00002 0.00007 -0.00005 -0.00001 0.00005 -0.00003 -0.00003 -0.00014 0.00017 -0.00003 0.00005 -0.00002 -0.00002 0.00016 -0.00014 -0.00002 0.00016 -0.00015 -0.00003 -0.00009 0.00011 0.00000 -0.00008 0.00008 0.00006 -0.00017 0.00010 0.00004 -0.00015 0.00011 -0.00013 -0.00014 0.00027 -0.00008 0.00028 0.00025 -0.00017 -0.00025 0.00000 0.00006 0.00038 0.00017 -0.00058 -0.00167 -0.00119 -0.00198 -0.00150 -0.00025 -0.00003 0.00006 0.00028 0.00020 0.00011 -0.00028 -0.00036 -0.00001 0.00029 0.00049 0.00079 -0.00001 -0.00034 0.00007 -0.00026 0.00018 0.00024 0.00010 0.00015 -0.00045 0.00032 -0.00074 0.00003 -0.00016 -0.00013 0.00015 0.00018 -0.00005 -0.00014 0.00025 0.00017 0.00050 0.00058 -0.00022 -0.00014 0.00007 -0.00002 0.00002 -0.00007 -0.00014 0.00011 -0.00017 0.00008 -0.00008 -0.00005 0.00001 0.00004 0.00023 0.00018 0.00015 0.00009 -0.00008 -0.00012 0.00001 -0.00003 -0.00005 0.00001 -0.00030 -0.00024 -0.00176 -0.00158 -0.00184 -0.00196 -0.00178 -0.00204 3.85582 2.39092 2.58743 2.58814 2.71088 2.61151 1.94124 2.69818 2.69134 2.75937 2.72093 2.76672 2.71902 2.71969 2.72051 2.63174 2.07062 2.62817 2.06364 2.62819 2.06759 2.62631 2.06732 2.71599 2.07002 2.71782 2.06982 2.06976 2.06999 2.89841 2.07765 2.08054 2.06074 2.21069 2.04198 2.01853 2.05821 2.12826 2.09582 2.05556 2.15797 2.06961 2.04776 2.16690 2.06811 2.14980 2.05594 2.07741 2.15608 2.04924 2.07765 2.10637 2.09215 2.08434 2.10650 2.08657 2.08999 2.10826 2.04160 2.13332 2.10705 2.04147 2.13463 2.10636 2.09200 2.08476 2.10850 2.09079 2.08388 2.09789 2.09952 2.08571 2.09795 2.09959 2.08562 2.19668 2.03099 2.05544 2.04417 1.84102 1.83481 1.90192 1.91754 1.92090 -0.01743 3.13396 -0.01461 -3.13372 2.15997 -1.02710 -0.80775 2.28837 0.08370 -3.07133 3.05344 -0.10159 3.08392 -0.06790 -0.01307 3.11829 -3.11077 -0.00065 -0.01561 3.09451 0.03137 -3.12014 -3.10053 0.03115 3.12352 -0.04531 -0.02838 3.08598 0.03117 -3.13324 -3.08079 0.03798 -3.13622 0.02271 -0.02643 3.13249 3.12036 -0.01580 -0.01186 3.13518 3.09734 -0.03489 -0.02283 3.12813 0.00591 3.13544 -3.10857 0.02096 -0.00090 -3.13736 3.12332 -0.01313 -0.01097 -3.14021 3.12489 -0.00434 -0.00468 -3.13926 3.12703 -0.00754 0.01431 -3.13954 -3.11526 0.01407 0.01710 -3.13146 -3.12961 0.00502 -3.00820 -0.92159 1.18424 0.14554 2.23215 -1.94520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000020 0.007391 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.249198e-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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 18 8 9 5 18 22 6 7 8 10 9 11 12 13 14 20 15 21 16 23 17 24 16 25 17 26 27 28 19 29 30 2.0408 1.2652 1.3692 1.3696 1.4345 1.382 1.0272 1.4279 1.4242 1.4602 1.4399 1.4641 1.4389 1.4392 1.4397 1.3926 1.0957 1.3908 1.092 1.3907 1.0941 1.3898 1.094 1.4373 1.0954 1.4383 1.0953 1.0953 1.0954 1.5336 1.0994 1.101 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 8 5 5 18 4 4 6 5 5 8 5 5 9 3 3 6 3 3 7 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 4 1 1 1 18 18 29 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 18 22 22 6 7 7 8 10 10 9 11 11 6 12 12 7 13 13 14 20 20 15 21 21 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 4 19 19 18 29 30 29 30 30 118.0718 126.6778 116.9872 115.6456 117.9246 121.9455 120.0775 117.775 123.647 118.5755 117.3301 124.1535 118.4922 123.1754 117.7928 119.0296 123.5344 117.4104 119.0422 120.6883 119.879 119.4144 120.695 119.5487 119.749 120.7956 116.9657 122.2379 120.726 116.9583 122.3135 120.6874 119.8679 119.4412 120.8084 119.7984 119.3927 120.1966 120.3031 119.4966 120.2016 120.3063 119.4909 125.8681 116.3751 117.7525 117.1269 105.4662 105.1124 108.9817 109.881 110.0597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 8 8 18 18 22 22 5 5 22 22 4 4 7 7 4 4 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 3 3 6 6 3 3 7 7 6 6 20 20 7 7 21 21 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 2 2 2 4 4 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 8 8 9 9 5 5 5 5 18 18 18 18 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 6 12 7 13 6 7 6 7 2 19 2 19 8 10 8 10 9 11 9 11 3 12 3 12 14 20 14 20 3 13 3 13 15 21 15 21 16 23 16 23 17 24 17 24 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 28 1 29 30 1 29 -1.0023 179.5408 -0.8468 -179.5158 123.8529 -58.7805 -46.1668 131.1998 4.8103 -175.9725 174.946 -5.8367 176.6846 -3.8971 -0.7331 178.6852 -178.2336 -0.0539 -0.9225 177.2572 1.7978 -178.7517 -177.6508 1.7997 178.9542 -2.6094 -1.6319 176.8045 1.8117 -179.5398 -176.4743 2.1741 -179.683 1.3084 -1.523 179.4684 178.7864 -0.8971 -0.6937 179.6228 177.436 -2.0323 -1.295 179.2367 0.3345 179.6484 -178.1091 1.2047 -0.0434 -179.7633 178.9632 -0.7567 -0.6238 -179.9179 179.0426 -0.2514 -0.2817 -179.8764 179.1576 -0.4372 0.8248 -179.8755 -178.492 0.8078 0.9825 -179.4195 -179.2965 0.3016 -172.2564 -52.713 67.9573 8.4516 127.9949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.0772999999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,19,6,7,8,9,18,5,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:30BrO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2s4;s1s18;s10;s11;s4;s12;s13;s14;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.958899 0.000000 6.990208 5.215025 0.000000 2.957735 2.306670 4.274126 0.000000 4.279381 2.882781 2.833228 1.443350 0.000000 4.696717 3.993285 2.455955 2.446876 1.417096 0.000000 5.452367 3.162343 2.461486 2.494934 1.410396 2.453677 0.000000 6.133268 5.032468 1.361018 3.754016 2.443694 1.438120 2.800383 0.000000 6.706523 4.427158 1.359017 3.785762 2.439123 2.793681 1.443293 2.342580 0.000000 4.164423 4.570628 3.738008 2.899434 2.526234 1.441540 3.801267 2.469622 4.231262 0.000000 5.769133 2.986185 3.740191 2.996119 2.527550 3.807493 1.442662 4.238643 2.471407 5.051284 0.000000 6.928788 6.284767 2.407782 4.938484 3.771282 2.493092 4.249043 1.448718 3.656472 2.829570 5.686352 0.000000 7.948064 5.270135 2.403281 4.990956 3.767328 4.242783 2.498234 3.655179 1.449200 5.679353 2.829543 4.809049 0.000000 5.235134 5.851997 4.180488 4.261511 3.757216 2.440252 4.892602 2.820507 5.010964 1.363562 6.237215 2.431746 6.413879 0.000000 7.110271 4.094983 4.179464 4.357219 3.756436 4.894690 2.442858 5.014935 2.821689 6.234649 1.362697 6.417814 2.431541 7.330607 0.000000 6.557101 6.613440 3.651065 5.127260 4.255495 2.839959 5.077203 2.435227 4.776459 2.436426 6.509756 1.360931 6.042217 1.438071 7.411113 0.000000 8.109393 5.133894 3.647234 5.205342 4.253021 5.074451 2.844539 4.776893 2.435891 6.504488 2.436278 6.043079 1.360291 7.408510 1.438485 7.207862 0.000000 2.857929 1.211986 5.225514 1.401083 2.505640 3.569129 3.199043 4.822966 4.566871 3.931021 3.239031 6.020953 5.599221 5.268860 4.528929 6.192895 5.578689 0.000000 1.939924 2.390570 6.628420 2.449059 3.821698 4.726771 4.626796 6.091540 6.018496 4.731316 4.547513 7.177617 7.053532 6.011527 5.799511 7.138711 6.958525 1.515571 0.000000 3.135949 4.237301 4.629053 2.562972 2.770060 2.185529 4.169938 3.454115 4.896266 1.090305 5.218840 3.919595 6.333279 2.133801 6.506955 3.430032 6.992601 3.422712 3.930287 0.000000 5.107780 2.424261 4.631459 2.672328 2.771359 4.178205 2.182674 4.904084 3.454981 5.219353 1.090093 6.340669 3.919526 6.509675 2.134321 6.997994 3.430667 2.592061 3.708754 5.157358 0.000000 2.485996 3.222471 4.744503 1.025691 2.083728 2.707039 3.226233 4.060292 4.412518 2.803282 3.771093 5.085504 5.658895 4.099131 5.106673 5.093795 5.928083 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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 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 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21267 0.77149 1.20083 1.17532 1.29929 0.40188 0.37302 0.47822 0.01405 0.02077 0.02081 1.13245 0.85920 0.97436 0.84258 1.18418 1.16443 1.06114 0.32809 0.37199 0.25113 1.15972 0.83026 0.88387 0.77178 1.05962 1.03192 0.84192 0.10771 0.05270 0.27888 1.15914 0.83112 0.81778 0.75009 1.04521 1.03646 1.03650 0.32096 0.24283 0.25722 1.17434 0.81379 0.75751 0.35546 0.87449 0.89348 0.80931 -0.09228 -0.09843 0.19623 1.17429 0.81374 0.75193 0.45608 0.92515 0.91806 0.78990 -0.15490 -0.13792 0.21786 1.17430 0.81372 0.75402 0.44249 0.91225 0.92754 0.79046 -0.14523 -0.13376 0.19910 1.17435 0.81377 0.76575 0.40140 0.87545 0.93487 0.78026 0.19044 -0.03396 0.21256 1.17436 0.81377 0.76610 0.40716 0.93618 0.87404 0.77726 -0.02059 0.17624 0.21571 1.17433 0.81396 0.75119 0.54052 0.92090 0.94428 0.77107 0.10775 0.10282 0.24695 1.17434 0.81394 0.75536 0.52573 0.95123 0.91512 0.76397 0.06729 0.11241 0.22811 1.17438 0.81397 0.75737 0.53007 0.95385 0.91411 0.75097 0.05540 0.13432 0.22256 1.17438 0.81398 0.75642 0.53015 0.91480 0.94885 0.75779 0.15034 0.04059 0.22334 1.17438 0.81408 0.75535 0.53337 0.93699 0.92972 0.75329 0.13495 -0.00825 0.23301 1.17438 0.81407 0.75403 0.54221 0.92622 0.93878 0.75745 -0.01304 0.14666 0.23708 1.17439 0.81410 0.75568 0.53883 0.92383 0.94221 0.75498 -0.04902 0.13336 0.23836 1.17439 0.81410 0.75606 0.53997 0.93750 0.92841 0.75371 0.12389 -0.03857 0.23385 1.17448 0.81411 0.79270 0.20172 0.86730 0.82366 0.82210 0.01973 0.14258 0.07553 1.17436 0.81404 0.71994 0.89882 0.82711 0.87800 0.93776 0.11960 0.17420 0.28585 0.51662 0.23850 0.51752 0.24021 0.48361 0.19828 0.51286 0.21750 0.51316 0.21837 0.51845 0.24660 0.51855 0.24813 0.51780 0.24524 0.51799 0.24623 0.49891 0.18562 0.50291 0.18806 -1.7204 -0.9193 2.2345 2.9661 -110.0659 -104.2636 -125.0459 -5.0810 -1.7732 -5.7069 3.0592 8.8615 -11.9208 -5.0810 -1.7732 -5.7069 155.6275 68.8691 -44.5840 11.8406 3.2597 -25.6027 32.9477 23.7978 -3.4096 -2.4081 -4161.9720 -2952.4723 -325.5945 -332.3366 222.7626 -193.6552 -2.9999 212.2583 73.2807 -1139.6568 -806.8543 -674.5590 62.6230 74.8528 -49.5329 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 0 304.0772999999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,19,6,7,8,9,18,5,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:30BrO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2s4;s1s18;s10;s11;s4;s12;s13;s14;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.221550 0.000000 7.334608 5.358698 0.000000 3.171424 2.357885 4.310531 0.000000 4.539598 2.984170 2.877448 1.434477 0.000000 5.105860 4.110296 2.488941 2.452557 1.427888 0.000000 5.616229 3.270552 2.496930 2.499594 1.424191 2.470937 0.000000 6.548210 5.170604 1.369188 3.778106 2.472692 1.460184 2.822771 0.000000 6.938929 4.550123 1.369573 3.806743 2.467069 2.812810 1.464067 2.348460 0.000000 4.696167 4.669988 3.769251 2.899501 2.527944 1.439889 3.814418 2.493340 4.248885 0.000000 5.768264 3.086803 3.772989 2.991110 2.529743 3.817348 1.438873 4.256565 2.494737 5.055145 0.000000 7.400880 6.412542 2.404939 4.949990 3.785971 2.498624 4.261916 1.439232 3.656014 2.847593 5.694800 0.000000 8.102818 5.370728 2.400777 4.999890 3.782091 4.252442 2.502503 3.653108 1.439654 5.687811 2.849757 4.804785 0.000000 5.824266 5.983768 4.218321 4.290782 3.787885 2.461617 4.931215 2.850555 5.045033 1.392642 6.268387 2.451691 6.439963 0.000000 7.100594 4.199404 4.216199 4.380593 3.785622 4.927724 2.459177 5.046156 2.848862 6.264108 1.390751 6.441310 2.451752 7.384610 0.000000 7.102340 6.753969 3.683747 5.153597 4.287628 2.861052 5.115968 2.460718 4.808269 2.459340 6.542159 1.390750 6.069177 1.437295 7.463948 0.000000 8.174334 5.231838 3.679304 5.227571 4.284370 5.108718 2.861881 4.806217 2.459396 6.536214 2.460023 6.068671 1.389777 7.462891 1.438257 7.263811 0.000000 3.061201 1.265176 5.285754 1.382022 2.517148 3.599352 3.222086 4.874021 4.609190 3.953711 3.257109 6.061896 5.628205 5.323430 4.570750 6.248125 5.615888 0.000000 2.040787 2.382564 6.724363 2.497176 3.873092 4.807429 4.671034 6.188927 6.085532 4.817924 4.562678 7.271420 7.097251 6.129061 5.830792 7.250795 6.995173 1.533622 0.000000 3.732872 4.329217 4.676372 2.580730 2.787560 2.201337 4.200812 3.490657 4.932692 1.095737 5.240419 3.942684 6.359349 2.153826 6.555461 3.449000 7.041033 3.451834 4.027346 0.000000 5.031676 2.538973 4.676710 2.682239 2.786478 4.202818 2.193789 4.937664 3.487556 5.237700 1.092036 6.363025 3.941662 6.556039 2.152659 7.043208 3.448449 2.626705 3.724593 5.193714 0.000000 2.517740 3.224033 4.834062 1.027246 2.109582 2.726065 3.286407 4.117634 4.495214 2.773161 3.813206 5.118951 5.737211 4.099700 5.185802 5.114858 6.018419 2.047951 2.579605 2.244915 3.454500 0.000000 8.458543 7.247588 2.584650 5.899796 4.637580 3.472965 4.856477 2.167169 3.950789 3.941235 6.245656 1.094127 4.845697 3.460371 6.797633 2.180531 6.198870 6.994133 8.267170 5.036326 7.030685 6.123434 0.000000 9.060610 6.362799 2.577654 5.938873 4.632363 4.843672 3.476824 3.943805 2.167348 6.236220 3.943260 4.842480 1.093985 6.793764 3.460900 6.196807 2.180307 6.627372 8.114484 7.024576 5.035258 6.634851 4.634860 0.000000 5.918832 6.611139 5.313008 4.944860 4.681630 3.454427 5.916250 3.945743 6.121220 2.158423 7.202344 3.435737 7.525481 1.095409 8.375059 2.193968 8.521236 5.878131 6.464107 2.476385 7.389833 4.607807 4.361043 7.888561 0.000000 7.472579 4.575829 5.310787 5.044596 4.680510 5.914363 3.451499 6.122806 3.944036 7.199232 2.155894 7.526881 3.435270 8.375637 1.095304 8.522423 2.194218 5.024266 6.112810 7.390749 2.476963 5.824606 7.892175 4.361172 9.336668 0.000000 7.994605 7.804846 4.564530 6.221218 5.382861 3.956156 6.184268 3.456083 5.777903 3.442115 7.615914 2.161246 6.965156 2.194458 8.496691 1.095271 8.214314 7.300108 8.249624 4.339433 8.135856 6.129839 2.527126 6.975549 2.515039 9.565655 0.000000 9.193511 6.159884 4.559497 6.298777 5.379739 6.176637 3.957049 5.774980 3.455261 7.609981 3.442188 6.963931 2.160508 8.495569 2.195363 8.213978 1.095393 6.621779 7.966827 8.133818 4.339064 7.088092 6.976638 2.527426 9.564587 2.515075 9.123662 0.000000 2.563239 2.637503 7.292610 3.250730 4.527481 5.319383 5.371649 6.694654 6.726164 5.179402 5.328296 7.691642 7.754290 6.403019 6.565590 7.574405 7.689430 2.158147 1.099426 4.326481 4.539309 3.383650 8.698838 8.741956 6.633602 6.845299 8.525778 8.651645 0.000000 2.559006 2.752661 7.299380 3.162229 4.488699 5.593015 5.038274 6.915889 6.496944 5.758239 4.616003 8.088713 7.350713 7.101832 5.752888 8.170682 7.044903 2.170834 1.100970 5.022750 3.622035 3.280843 9.046371 8.413647 7.482110 5.841480 9.194870 7.939141 1.803116 0.000000 0.3958234 0.1999521 0.1403486 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9180 NPrTT= 47082 LenC2= 8392 LenP2D= 27832. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 4.74D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -775.018013005815 -774.837439584599 0.180573421217 -775.176743243374 -0.339303658775 -775.199596248517 -0.022853005143 -775.296176680216 -0.096580431699 -775.308013534213 -0.011836853997 -775.309010560697 -0.000997026484 -775.309201600340 -0.000191039644 -775.309258913947 -0.000057313606 -775.309261112020 -0.000002198073 -775.309261326491 -0.000000214471 -775.309261353887 -0.000000027396 -775.309261356539 -0.000000002652 -775.309261356937 -0.000000000398 -775.309261356972 -0.000000000035 -775.309261356988 -0.000000000016 -775.309261357 16 7.633777899070e+02 -4.384688580953e+03 1.553327617080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783574. IVT= 157273 IEndB= 157273 NGot= 939524096 MDV= 679640588 LenX= 679640588 LenY= 679594778 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.76842955e-01 -3.61697650e-01 8.79110657e-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 35 8 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 -0.028382479 0.009716597 0.013763599 0.034008870 -0.024822301 -0.058765713 0.008336606 0.008992071 -0.001672533 0.016630089 0.004925548 -0.002667778 -0.010262010 -0.007857169 0.004098519 -0.007988682 0.002043022 0.000196483 0.004575510 -0.010370926 -0.001035973 0.006701112 0.011102893 -0.001347139 0.010506634 0.003003925 -0.002320171 0.002755155 -0.024505232 0.003083474 -0.024940798 0.004952901 0.004457470 0.022481182 -0.013334397 -0.000885772 -0.010242562 0.023706255 -0.001694544 -0.001991401 0.021830072 -0.001824592 0.019944597 -0.004309527 -0.001597050 -0.022295486 0.009536655 0.001492223 0.006920466 -0.022671997 0.001577737 -0.026990474 0.029830649 0.057338952 0.003589635 -0.024969298 -0.011901219 -0.003338713 -0.001616311 -0.000124632 0.000336958 -0.001616139 0.000592028 -0.004756569 -0.004682903 -0.005378130 0.001731743 -0.000135097 -0.000274909 0.000153307 0.001879027 -0.000058688 -0.004656233 -0.000059987 0.000188642 -0.000574960 -0.004505001 0.000617211 0.000561272 0.003867956 -0.000533128 0.003974592 0.000190005 -0.000497999 0.003481844 0.005992708 0.003964331 -0.000269203 0.003886003 0.001209300 0.058765713 0.014175080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -775.325074112796 -775.325150363706 -0.000076250911 -775.325149409017 0.000000954689 -775.325150900359 -0.000001491342 -775.325151071251 -0.000000170891 -775.325151106367 -0.000000035116 -775.325151107882 -0.000000001515 -775.325151108303 -0.000000000422 -775.325151108457 -0.000000000154 -775.325151108453 0.000000000005 -775.325151108 10 7.626635356163e+02 -4.352904398135e+03 1.537723759592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783574. IVT= 157273 IEndB= 157273 NGot= 939524096 MDV= 679640588 LenX= 679640588 LenY= 679594778 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= 22791 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 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 -18.766108 -14.063132 -14.002135 -10.037361 -9.981056 -9.977871 -9.953040 -9.951904 -9.938740 -9.936588 -9.924503 -9.923747 -9.921500 -9.918086 -9.917732 -9.916787 -9.915530 -9.911403 -0.980126 -0.890826 -0.870808 -0.788682 -0.781313 -0.769570 -0.736598 -0.697975 -0.689059 -0.676258 -0.664224 -0.615617 -0.588056 -0.578936 -0.546162 -0.543526 -0.514675 -0.496852 -0.489467 -0.456066 -0.447393 -0.437935 -0.427924 -0.420380 -0.416001 -0.396618 -0.392530 -0.386570 -0.385086 -0.380739 -0.365655 -0.356580 -0.348375 -0.336622 -0.326455 -0.318795 -0.316562 -0.303550 -0.290562 -0.280288 -0.269060 -0.251001 -0.243975 -0.236851 -0.231533 -0.212619 -0.197106 -0.114989 -0.082776 -0.059396 -0.051836 -0.043132 -0.015363 0.003963 0.021599 0.030693 0.036084 0.063367 0.083718 0.100299 0.101537 0.112142 0.122693 0.126286 0.129996 0.132921 0.136283 0.143705 0.146413 0.151025 0.157896 0.174566 0.180267 0.192310 0.194699 0.205352 0.213038 0.223753 0.228957 0.239404 0.240915 0.248341 0.257733 0.262066 0.266794 0.270181 0.277381 0.281232 0.292950 0.302406 0.305520 0.313187 0.318958 0.330375 0.338611 0.348258 0.348970 0.352947 0.359526 0.363602 0.370118 0.371733 0.374536 0.374951 0.380722 0.384167 0.390932 0.394386 0.410172 0.415664 0.419349 0.428945 0.439471 0.442557 0.447200 0.458017 0.468870 0.470037 0.479361 0.485821 0.502266 0.507546 0.513425 0.530960 0.548249 0.553035 0.565315 0.587175 0.596470 0.605314 0.617144 0.625147 0.634513 0.639829 0.653825 0.671101 0.673529 0.707252 0.718113 0.759203 0.771093 0.785793 0.791168 0.804650 0.815837 0.851503 0.873511 0.901338 0.918989 0.927853 0.946669 0.951678 0.960090 0.969288 0.987179 0.995464 1.009767 1.026413 1.052224 1.068202 1.113543 1.126717 1.139011 1.158311 1.170780 1.196656 1.209248 1.238515 1.250531 1.299586 1.334453 1.447218 1.465300 1.485826 1.518109 1.674847 6.739756 22.260202 22.388671 22.442134 22.494092 22.549005 22.556211 22.561759 22.593775 22.622087 22.670254 22.680606 22.684750 22.748052 22.764065 22.787042 31.484716 31.571822 41.530980 29.117078 22.044587 22.045139 15.957768 15.956739 15.954802 15.953301 15.953459 15.952506 15.952655 15.954055 15.955869 15.955680 15.955595 15.955149 15.954246 15.954018 15.953967 2.462438 1.998017 1.905446 1.507732 1.138861 1.332579 1.576507 1.628937 1.679872 1.442843 1.639033 1.640552 1.559625 1.540930 1.487382 1.578349 1.507426 1.325900 1.280875 1.441382 1.070477 1.540863 1.306900 1.374462 1.480636 1.208530 1.248045 1.375266 1.408247 1.354039 1.702603 1.476637 1.395513 0.972486 1.403148 1.426000 1.541630 1.349587 1.132171 0.891444 0.777112 1.709269 1.398561 1.287684 1.996071 1.911787 1.391298 1.533512 1.465747 1.499143 1.999831 1.490640 1.647009 1.595019 0.483586 0.322442 0.695167 1.194056 1.762490 1.176675 1.343659 1.649054 1.156592 1.145184 1.451566 1.478041 1.213797 1.446227 1.342398 1.516703 1.472686 1.387645 1.175891 1.636724 1.613403 1.549045 1.201577 1.577100 1.880229 1.042099 1.303267 1.267426 1.588018 1.473492 1.348853 1.352759 1.460001 1.433014 1.684560 1.651682 1.708139 1.662553 1.365377 1.600376 1.527019 1.717392 1.974167 1.780011 1.743149 2.162234 1.973894 1.556111 1.730178 1.963355 1.738743 1.732625 1.781380 2.124256 1.745175 2.182656 1.951409 1.617742 1.660092 1.515623 2.046372 1.533171 2.156542 2.067941 2.219039 2.097092 1.957754 2.554390 1.754482 2.183008 1.753741 1.842587 2.397456 2.074033 2.260665 2.796772 2.811528 2.017000 2.388176 2.118463 2.796053 2.476690 2.414391 2.769386 2.460617 2.245400 2.474403 2.384255 2.503594 2.267490 2.482915 2.681515 2.505814 2.896367 2.697145 2.900022 3.007569 2.845935 2.961236 2.842240 2.928591 2.921453 2.771504 2.693636 2.711787 2.621454 2.915263 2.708880 2.739204 2.725555 2.875936 2.732886 2.778991 3.066581 2.804060 2.786515 2.799302 3.870821 3.005863 2.949171 4.065407 5.134756 3.166841 57.410234 57.407784 57.406710 57.409968 57.383120 57.398103 57.396697 57.416383 57.406068 57.398175 57.401495 57.405111 57.393680 57.382807 57.384925 80.073202 80.066765 105.844734 7.626635356163D+02 PT3004.800S 2017-10-25T18:04:35.000+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 Br O 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 0.031671 -0.169561 -0.018359 -0.497312 0.316108 0.245811 0.265123 -0.114900 -0.120232 -0.373745 -0.307518 -0.307003 -0.310622 -0.256897 -0.277835 -0.226709 -0.223309 0.266076 -0.829656 0.244885 0.242269 0.318112 0.269633 0.268464 0.234946 0.233323 0.236965 0.235778 0.315467 0.309028 0.00000 -9.97787 -9.95304 -9.95190 -9.93874 -9.93659 -9.92450 -9.92375 -9.92150 -9.91809 -9.91773 -9.91679 -9.91553 -9.91140 -0.98013 -0.89083 -0.87081 -0.78868 -0.78131 -0.76957 -0.73660 -0.69798 -0.68906 -0.67626 -0.66422 -0.61562 -0.58806 -0.57894 -0.54616 -0.54353 -0.51467 -0.49685 -0.48947 -0.45607 -0.44739 -0.43793 -0.42792 -0.42038 -0.41600 -0.39662 -0.39253 -0.38657 -0.38509 -0.38074 -0.36565 -0.35658 -0.34837 -0.33662 -0.32646 -0.31880 -0.31656 -0.30355 -0.29056 -0.28029 -0.26906 -0.25100 -0.24398 -0.23685 -0.23153 -0.21262 -0.19711 -0.11499 -0.08278 -0.05940 -0.05184 -0.04313 -0.01536 0.00396 0.02160 0.03069 0.03608 0.06337 0.08372 0.10030 0.10154 0.11214 0.12269 0.12629 0.13000 0.13292 0.13628 0.14371 0.14641 0.15102 0.15790 0.17457 0.18027 0.19231 0.19470 0.20535 0.21304 0.22375 0.22896 0.23940 0.24092 0.24834 0.25773 0.26207 0.26679 0.27018 0.27738 0.28123 0.29295 0.30241 0.30552 0.31319 0.31896 0.33037 0.33861 0.34826 0.34897 0.35295 0.35953 0.36360 0.37012 0.37173 0.37454 0.37495 0.38072 0.38417 0.39093 0.39439 0.41017 0.41566 0.41935 0.42894 0.43947 0.44256 0.44720 0.45802 0.46887 0.47004 0.47936 0.48582 0.50227 0.50755 0.51342 0.53096 0.54825 0.55303 0.56532 0.58717 0.59647 0.60531 0.61714 0.62515 0.63451 0.63983 0.65383 0.67110 0.67353 0.70725 0.71811 0.75920 0.77109 0.78579 0.79117 0.80465 0.81584 0.85150 0.87351 0.90134 0.91899 0.92785 0.94667 0.95168 0.96009 0.96929 0.98718 0.99546 1.00977 1.02641 1.05222 1.06820 1.11354 1.12672 1.13901 1.15831 1.17078 1.19666 1.20925 1.23851 1.25053 1.29959 1.33445 1.44722 1.46530 1.48583 1.51811 1.67485 6.73976 22.26020 22.38867 22.44213 22.49409 22.54900 22.55621 22.56176 22.59377 22.62209 22.67025 22.68061 22.68475 22.74805 22.76407 22.78704 31.48472 31.57182 41.53098 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 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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 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21515 0.77095 1.22373 1.28248 1.14926 0.45178 0.49763 0.37220 0.01594 0.01906 0.02248 1.13256 0.85912 0.97832 0.86574 1.16686 1.16638 1.03288 0.35417 0.37918 0.26809 1.15977 0.83021 0.88679 0.78459 1.05257 1.02114 0.84225 0.11516 0.05761 0.28079 1.15913 0.83112 0.82074 0.74168 1.03509 1.02972 1.05886 0.28687 0.21881 0.27633 1.17435 0.81382 0.75720 0.36300 0.86907 0.89085 0.81062 -0.09094 -0.10758 0.19624 1.17431 0.81376 0.75055 0.47562 0.92043 0.91021 0.78807 -0.16623 -0.13654 0.22049 1.17432 0.81375 0.75302 0.45800 0.90310 0.92356 0.78894 -0.14709 -0.13960 0.20124 1.17438 0.81378 0.76621 0.40297 0.86888 0.93300 0.77865 0.18163 -0.04164 0.21441 1.17439 0.81378 0.76631 0.40984 0.93361 0.86753 0.77569 -0.02373 0.16336 0.21835 1.17436 0.81401 0.74953 0.55861 0.91728 0.93278 0.76961 0.10227 0.10777 0.25357 1.17436 0.81397 0.75421 0.54642 0.94218 0.91247 0.76226 0.07856 0.10366 0.23138 1.17440 0.81399 0.75705 0.54641 0.94599 0.91466 0.74574 0.05618 0.12375 0.22652 1.17440 0.81399 0.75608 0.54645 0.91615 0.93900 0.75394 0.14306 0.03930 0.22633 1.17442 0.81411 0.75556 0.54289 0.93509 0.91874 0.74725 0.12960 -0.00145 0.23686 1.17441 0.81410 0.75461 0.54951 0.91627 0.93452 0.75268 -0.01093 0.14484 0.23774 1.17442 0.81413 0.75565 0.54962 0.91353 0.93990 0.74959 -0.03615 0.13053 0.24203 1.17442 0.81412 0.75608 0.55148 0.93541 0.91660 0.74933 0.12018 -0.02109 0.23448 1.17454 0.81415 0.79266 0.23625 0.84964 0.82141 0.81147 0.05015 0.14059 0.08132 1.17449 0.81403 0.73086 0.86955 0.84355 0.91312 0.83615 0.15298 0.23369 0.19004 0.51534 0.25043 0.51598 0.24039 0.48219 0.20216 0.51175 0.21982 0.51200 0.22065 0.51538 0.25209 0.51548 0.25348 0.51496 0.24951 0.51515 0.25070 0.50350 0.18091 0.50425 0.18442 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 Br O 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 -0.020652 -0.203283 -0.030894 -0.458352 0.323382 0.249319 0.270769 -0.092269 -0.099132 -0.379785 -0.319472 -0.304695 -0.308706 -0.253077 -0.267744 -0.233236 -0.231005 0.227822 -0.758448 0.234230 0.243632 0.315643 0.268428 0.267358 0.232529 0.231036 0.235530 0.234148 0.315590 0.311335 0.00000 -5.72249630e-01 -6.94356231e-02 6.59330247e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4545 -0.1765 1.6759 2.2260 -109.3465 -106.5706 -127.4535 -7.1141 0.7064 -4.6502 5.1104 7.8863 -12.9967 -7.1141 0.7064 -4.6502 151.7288 99.2055 -69.6034 20.6384 12.2815 -40.8063 34.9685 35.1848 -13.8842 -8.7409 -4119.3922 -3185.5682 -477.8671 -429.7476 349.9451 -323.0465 83.8643 305.2322 163.6924 -1205.1360 -831.2950 -762.2557 107.0559 129.1352 -94.7271 0 -775.3251511 6.722E-9 3.357E-5 3.7994483,5.8632514,-9.6626997,-5.2891782,0.5251942,-3.4573389 C01 [X(C15H11Br1N2O1)] -0.5722496 -0.0694356 0.6593302 @ 0.000045050 -0.000028820 -0.000049328 0.000032593 -0.000021435 -0.000054321 -0.000012550 -0.000007158 -0.000007248 0.000001280 -0.000039892 -0.000019889 0.000006428 0.000098411 -0.000019491 -0.000015452 -0.000047960 -0.000013455 0.000014476 -0.000052794 0.000012364 0.000004557 0.000026354 0.000015987 0.000019687 0.000001247 0.000041411 -0.000010258 -0.000011085 -0.000006228 -0.000019539 0.000027658 -0.000013047 0.000034577 -0.000033155 -0.000012440 -0.000021212 0.000033753 -0.000019927 0.000032419 0.000050510 -0.000003999 0.000056998 0.000028511 0.000002305 -0.000070536 -0.000039857 0.000012753 -0.000038763 -0.000038220 0.000010398 -0.000002606 0.000125639 0.000090063 -0.000108698 -0.000061547 0.000043971 0.000013379 -0.000012203 0.000000380 0.000018287 -0.000003161 -0.000000226 -0.000004469 -0.000001390 0.000011126 -0.000026189 0.000020429 0.000004947 0.000016297 -0.000016553 0.000006585 -0.000006158 -0.000021848 0.000000169 -0.000011440 0.000005822 -0.000004632 0.000015278 0.000000097 -0.000000544 0.000008670 0.000029156 0.000004704 0.000012712 -0.000001531 -0.000019640 0.000015180 -0.000008977 -0.000012749 304.0772999999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,19,6,7,8,9,18,5,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:30BrO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2s4;s1s18;s10;s11;s4;s12;s13;s14;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000188394 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.0772999999998 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,19,6,7,8,9,18,5,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:30BrO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2s4;s1s18;s10;s11;s4;s12;s13;s14;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12875.inp" -scrdir="/scratch/" chk=000188394-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 000188394 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 79 16 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 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 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| 0.000334 0.000065 0.032730 0.009089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.806063e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1277.1919521681 213 495 213 65 65 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 30 30 30 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 0 304.0772999999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,19,6,7,8,9,18,5,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:30BrO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2s4;s1s18;s10;s11;s4;s12;s13;s14;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.221550 0.000000 7.334608 5.358698 0.000000 3.171424 2.357886 4.310531 0.000000 4.539597 2.984170 2.877448 1.434476 0.000000 5.105860 4.110295 2.488941 2.452556 1.427888 0.000000 5.616228 3.270552 2.496930 2.499594 1.424191 2.470936 0.000000 6.548210 5.170605 1.369189 3.778106 2.472693 1.460185 2.822771 0.000000 6.938929 4.550123 1.369573 3.806743 2.467070 2.812809 1.464067 2.348460 0.000000 4.696168 4.669988 3.769251 2.899501 2.527944 1.439889 3.814418 2.493340 4.248885 0.000000 5.768264 3.086803 3.772989 2.991110 2.529743 3.817347 1.438873 4.256565 2.494737 5.055145 0.000000 7.400880 6.412541 2.404939 4.949990 3.785971 2.498624 4.261915 1.439231 3.656013 2.847593 5.694799 0.000000 8.102819 5.370728 2.400776 4.999891 3.782092 4.252442 2.502504 3.653109 1.439654 5.687811 2.849758 4.804784 0.000000 5.824266 5.983768 4.218321 4.290781 3.787885 2.461617 4.931214 2.850555 5.045032 1.392642 6.268387 2.451691 6.439963 0.000000 7.100594 4.199404 4.216199 4.380594 3.785622 4.927723 2.459177 5.046157 2.848863 6.264108 1.390751 6.441309 2.451753 7.384610 0.000000 7.102340 6.753969 3.683747 5.153597 4.287628 2.861052 5.115968 2.460717 4.808268 2.459339 6.542159 1.390750 6.069177 1.437295 7.463947 0.000000 8.174333 5.231837 3.679304 5.227571 4.284371 5.108718 2.861881 4.806218 2.459397 6.536214 2.460022 6.068671 1.389777 7.462891 1.438257 7.263811 0.000000 3.061201 1.265177 5.285754 1.382022 2.517148 3.599351 3.222086 4.874021 4.609190 3.953711 3.257109 6.061895 5.628205 5.323430 4.570750 6.248124 5.615888 0.000000 2.040787 2.382564 6.724363 2.497176 3.873091 4.807428 4.671034 6.188927 6.085532 4.817924 4.562678 7.271420 7.097251 6.129061 5.830792 7.250795 6.995173 1.533622 0.000000 3.732873 4.329217 4.676373 2.580729 2.787560 2.201337 4.200812 3.490657 4.932692 1.095737 5.240419 3.942684 6.359349 2.153826 6.555461 3.449000 7.041033 3.451834 4.027346 0.000000 5.031676 2.538973 4.676710 2.682239 2.786478 4.202818 2.193789 4.937664 3.487556 5.237700 1.092036 6.363024 3.941662 6.556039 2.152658 7.043208 3.448449 2.626705 3.724592 5.193714 0.000000 2.517740 3.224033 4.834062 1.027245 2.109582 2.726065 3.286406 4.117635 4.495214 2.773162 3.813206 5.118951 5.737211 4.099701 5.185801 5.114858 6.018418 2.047950 2.579605 2.244916 3.454500 0.000000 8.458543 7.247587 2.584650 5.899795 4.637581 3.472965 4.856477 2.167168 3.950789 3.941235 6.245655 1.094127 4.845696 3.460371 6.797633 2.180531 6.198870 6.994133 8.267170 5.036326 7.030685 6.123434 0.000000 9.060610 6.362798 2.577653 5.938873 4.632363 4.843672 3.476824 3.943805 2.167347 6.236219 3.943260 4.842479 1.093985 6.793763 3.460900 6.196806 2.180308 6.627372 8.114484 7.024576 5.035257 6.634851 4.634859 0.000000 5.918832 6.611140 5.313009 4.944859 4.681630 3.454428 5.916249 3.945743 6.121220 2.158423 7.202344 3.435738 7.525482 1.095410 8.375059 2.193969 8.521236 5.878131 6.464108 2.476385 7.389833 4.607808 4.361043 7.888561 0.000000 7.472579 4.575829 5.310786 5.044597 4.680510 5.914362 3.451499 6.122806 3.944036 7.199232 2.155894 7.526880 3.435270 8.375637 1.095304 8.522423 2.194217 5.024266 6.112810 7.390749 2.476963 5.824606 7.892174 4.361172 9.336668 0.000000 7.994605 7.804846 4.564530 6.221218 5.382862 3.956157 6.184267 3.456083 5.777903 3.442115 7.615914 2.161247 6.965156 2.194458 8.496691 1.095271 8.214315 7.300108 8.249625 4.339433 8.135856 6.129840 2.527126 6.975548 2.515040 9.565655 0.000000 9.193511 6.159883 4.559496 6.298778 5.379739 6.176636 3.957049 5.774980 3.455261 7.609981 3.442188 6.963930 2.160507 8.495568 2.195363 8.213978 1.095393 6.621778 7.966827 8.133818 4.339064 7.088092 6.976637 2.527426 9.564587 2.515074 9.123662 0.000000 2.563239 2.637503 7.292610 3.250730 4.527481 5.319383 5.371649 6.694655 6.726164 5.179402 5.328295 7.691642 7.754290 6.403020 6.565590 7.574406 7.689430 2.158148 1.099426 4.326481 4.539309 3.383650 8.698838 8.741956 6.633602 6.845299 8.525778 8.651645 0.000000 2.559006 2.752662 7.299380 3.162229 4.488698 5.593015 5.038274 6.915889 6.496944 5.758240 4.616002 8.088713 7.350713 7.101833 5.752888 8.170681 7.044902 2.170835 1.100970 5.022750 3.622034 3.280843 9.046371 8.413646 7.482111 5.841479 9.194870 7.939140 1.803116 0.000000 C15H11BrN2O 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 0 304.0772999999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,19,6,7,8,9,18,5,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:30BrO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2s4;s1s18;s10;s11;s4;s12;s13;s14;s15;s16;s17;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3958234 0.1999521 0.1403486 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= 9180 NPrTT= 47082 LenC2= 8392 LenP2D= 27832. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 4.74D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -775.036653705880 -775.058564379653 -0.021910673773 -775.098091585419 -0.039527205765 -774.706097129523 0.391994455895 -775.312420656873 -0.606323527350 -775.310193335208 0.002227321666 -775.323853809170 -0.013660473963 -775.325116767647 -0.001262958476 -775.325196669397 -0.000079901750 -775.325220855931 -0.000024186535 -775.325223279020 -0.000002423089 -775.325224302136 -0.000001023117 -775.325224457543 -0.000000155407 -775.325224473262 -0.000000015719 -775.325224475315 -0.000000002053 -775.325224475565 -0.000000000250 -775.325224475577 -0.000000000012 -775.325224475598 -0.000000000021 -775.325224476 18 7.626631588125e+02 -4.352903562821e+03 1.537723227365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=264783922. IVT= 157621 IEndB= 157621 NGot= 939524096 MDV= 679640240 LenX= 679640240 LenY= 679594430 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523579 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=264635468. 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.03D-14 1.08D-09 XBig12= 1.02D+03 2.08D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.03D-14 1.08D-09 XBig12= 3.37D+02 3.57D+00. 90 vectors produced by pass 2 Test12= 1.03D-14 1.08D-09 XBig12= 1.14D+00 1.02D-01. 90 vectors produced by pass 3 Test12= 1.03D-14 1.08D-09 XBig12= 1.05D-03 4.56D-03. 77 vectors produced by pass 4 Test12= 1.03D-14 1.08D-09 XBig12= 2.34D-07 5.68D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.08D-09 XBig12= 3.69D-11 7.23D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.08D-09 XBig12= 8.07D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 454 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.287 22.900 297.230 3.214 -1.840 96.478 507.856 57.154 668.898 2.454 -19.824 180.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2370.900S 2017-10-25T18:14:36.000+02:00 -18.76611 -14.06313 -14.00215 -10.03736 -9.98106 -9.97788 -9.95306 -9.95191 -9.93875 -9.93660 -9.92451 -9.92376 -9.92151 -9.91809 -9.91773 -9.91679 -9.91554 -9.91140 -0.98013 -0.89083 -0.87082 -0.78869 -0.78131 -0.76957 -0.73660 -0.69798 -0.68906 -0.67626 -0.66423 -0.61562 -0.58806 -0.57894 -0.54616 -0.54353 -0.51468 -0.49686 -0.48947 -0.45607 -0.44739 -0.43794 -0.42793 -0.42039 -0.41600 -0.39662 -0.39253 -0.38658 -0.38509 -0.38075 -0.36566 -0.35658 -0.34838 -0.33663 -0.32646 -0.31880 -0.31657 -0.30355 -0.29057 -0.28029 -0.26906 -0.25100 -0.24398 -0.23685 -0.23154 -0.21263 -0.19711 -0.11499 -0.08278 -0.05940 -0.05184 -0.04314 -0.01538 0.00396 0.02161 0.03069 0.03608 0.06336 0.08371 0.10028 0.10151 0.11214 0.12269 0.12628 0.12998 0.13291 0.13628 0.14369 0.14641 0.15102 0.15786 0.17456 0.18026 0.19226 0.19467 0.20534 0.21302 0.22373 0.22892 0.23936 0.24087 0.24831 0.25766 0.26204 0.26676 0.27017 0.27734 0.28121 0.29294 0.30241 0.30546 0.31317 0.31892 0.33034 0.33857 0.34824 0.34898 0.35293 0.35950 0.36359 0.37008 0.37169 0.37453 0.37489 0.38070 0.38413 0.39087 0.39435 0.41017 0.41566 0.41934 0.42896 0.43948 0.44260 0.44720 0.45798 0.46890 0.47005 0.47935 0.48581 0.50227 0.50754 0.51336 0.53097 0.54824 0.55303 0.56535 0.58719 0.59647 0.60533 0.61714 0.62516 0.63451 0.63980 0.65382 0.67111 0.67354 0.70727 0.71811 0.75914 0.77106 0.78584 0.79111 0.80467 0.81586 0.85151 0.87350 0.90135 0.91899 0.92786 0.94666 0.95168 0.96007 0.96929 0.98709 0.99533 1.00976 1.02641 1.05223 1.06819 1.11353 1.12670 1.13897 1.15830 1.17077 1.19667 1.20925 1.23850 1.25053 1.29953 1.33445 1.44723 1.46529 1.48582 1.51810 1.67485 6.73976 22.26019 22.38866 22.44213 22.49408 22.54900 22.55620 22.56176 22.59376 22.62208 22.67024 22.68060 22.68474 22.74804 22.76406 22.78703 31.48471 31.57181 41.53097 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 Br O 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 -0.020624 -0.203245 -0.030731 -0.458159 0.323147 0.249221 0.270864 -0.092523 -0.099195 -0.379695 -0.319293 -0.304649 -0.308738 -0.253085 -0.267704 -0.233254 -0.231024 0.227752 -0.758488 0.234199 0.243613 0.315614 0.268422 0.267359 0.232537 0.231025 0.235550 0.234157 0.315604 0.311343 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 Br O N N C C C C C C C C C C C C C C C -0.020624 -0.203245 -0.030731 -0.142545 0.323147 0.249221 0.270864 -0.092523 -0.099195 -0.145496 -0.075679 -0.036227 -0.041379 -0.020548 -0.036679 0.002297 0.003133 0.227752 -0.131541 0.00000 6.58274175e-01 2.10148045e-01 -5.37985428e-01 2.46287490e+02 2.29001340e+01 2.97229573e+02 3.21410782e+00 -1.83996687e+00 9.64781202e+01 -2.8539 0.0004 0.0005 0.0005 5.6689 7.9682 21.9366 49.0082 64.7262 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8925 48.9177 64.7173 74.9162 88.5507 106.0480 120.6517 192.6473 235.0900 245.0017 289.0298 313.7842 322.4634 394.6072 405.7922 434.1383 445.8989 475.1633 502.1264 538.4547 551.6019 585.1493 597.4717 609.4781 625.9792 643.4094 659.5805 668.8411 719.9950 749.1904 766.6390 771.9808 800.5546 840.2991 860.5167 870.0827 871.5295 878.3918 907.5626 955.7980 965.6962 968.5863 996.2372 997.3611 1018.2759 1021.8493 1075.1414 1111.6254 1140.8981 1149.5805 1161.9824 1183.4538 1217.0104 1226.8927 1238.3383 1253.9113 1286.4062 1297.9943 1353.4420 1369.5608 1394.9548 1413.7872 1425.4331 1443.0472 1457.8612 1478.3761 1485.8142 1527.4515 1551.1139 1562.0799 1611.8721 1615.5771 1634.7140 3067.1785 3127.3646 3135.8487 3141.2256 3152.0553 3152.5273 3157.6381 3171.6558 3173.1546 3186.0973 3445.5389 8.6846 6.3871 7.3032 3.0659 5.1066 6.5903 4.5026 5.8645 4.8642 5.0737 5.7586 8.8808 6.2740 6.8323 3.4740 5.3692 6.5615 2.8644 3.2758 3.6317 4.9045 3.7644 5.8182 3.1898 6.0780 5.7603 5.2142 1.4325 4.7244 3.4468 1.4766 1.3799 2.6943 5.3630 6.0958 1.6209 1.7093 1.9884 6.6400 4.9828 1.3896 1.4316 1.3330 1.3313 2.2841 2.0438 5.5863 2.0129 1.1336 1.3556 1.1863 1.1755 1.7426 1.2979 1.6524 2.8160 1.6487 5.5710 2.9313 2.2235 2.7947 1.0994 6.9784 2.7739 3.2139 2.2686 2.8885 6.9341 7.6288 5.0458 6.2829 7.5369 6.4262 1.0571 1.0860 1.0864 1.0894 1.0906 1.1081 1.0951 1.0973 1.0997 1.0959 1.0760 0.0025 0.0090 0.0180 0.0101 0.0236 0.0437 0.0386 0.1282 0.1584 0.1794 0.2834 0.5152 0.3844 0.6268 0.3370 0.5962 0.7686 0.3810 0.4866 0.6204 0.8792 0.7594 1.2237 0.6981 1.4032 1.4050 1.3365 0.3776 1.4430 1.1399 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