Gaussian 09 GINC-KIMIK2025 CBGUSER 000267779 EM64L-G09RevD.01 2-Mar-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 278.0185999999999 0 1 AuxInfo=1/0/N:10,11,9,12,13,15,8,16,14,1,6,7,5,3,4,2/CRV:5.3,6.3,8.3,9.3,11.2,14.1/rA:28BrOO1ONN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s2s5;s8;s9;s10;s2s11;s5;s3s5s6;s1s13;s6s7s15;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32644.inp" -scrdir="/scratch/" chk=000267779.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 000267779 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 79 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 8 12 14 7 28 8 13 14 14 16 16 27 9 17 10 18 19 11 20 21 12 22 23 24 25 15 26 16 1.8726 1.446 1.448 1.2066 1.4081 1.0217 1.4969 1.379 1.4928 1.3923 1.3433 1.4174 1.0307 1.534 1.1196 1.5329 1.1076 1.1089 1.5334 1.1073 1.1081 1.5283 1.1064 1.1085 1.1042 1.1059 1.3776 1.1048 1.4383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 8 8 13 14 4 4 16 2 2 2 5 5 9 8 8 8 10 10 18 9 9 9 11 11 20 10 10 10 12 12 22 2 2 2 11 11 24 5 5 15 3 3 5 1 1 13 6 6 7 2 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 28 13 14 14 16 16 27 27 5 9 17 9 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 15 26 26 5 6 6 13 16 16 7 15 15 113.7534 106.0558 120.068 118.3042 121.5905 120.944 114.8294 102.8264 117.4459 102.4036 111.3963 109.0757 111.4616 108.9882 112.9709 109.6618 110.7287 109.7349 109.9641 110.7413 105.9603 110.4442 109.8064 110.2291 110.1655 110.3326 105.7636 110.5137 110.5565 109.7467 110.1124 109.7946 106.0194 111.3004 108.2018 101.3034 112.4492 112.9491 110.0046 119.0714 118.3807 122.5467 116.4461 127.0822 116.4606 123.5389 116.9817 119.4225 120.0884 122.4705 116.8618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 8 28 28 13 13 13 14 14 14 8 8 14 14 8 8 13 13 16 16 14 14 4 4 27 27 2 2 2 5 5 5 17 17 17 8 8 8 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 5 5 26 26 1 1 13 13 2 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 8 8 8 12 12 12 7 7 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 5 9 17 11 24 25 16 27 2 9 17 2 9 17 15 26 15 26 3 6 3 6 3 5 7 15 6 15 6 15 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 2 24 25 2 24 25 2 24 25 1 16 1 16 6 7 6 7 -177.0916 -57.848 67.5322 57.0273 -67.0047 177.3396 59.061 -172.1689 31.9614 -87.2365 147.4011 -145.8505 94.9517 -30.4108 -179.6798 -0.0774 -1.9415 177.6609 -0.873 -179.7453 -178.6498 2.4778 179.5945 -1.671 -170.5623 0.4333 -21.5479 166.964 -142.608 45.9039 55.6234 -65.9025 177.475 169.3218 47.7959 -68.8266 -67.5601 170.914 54.2915 -54.3616 -176.0496 67.8179 67.6223 -54.0656 -170.1981 -175.6089 62.7031 -53.4294 54.1042 176.2735 -67.1262 175.5797 -62.2509 54.3493 -68.0145 54.1549 170.7551 -54.4158 67.1752 -167.5913 -176.8455 -55.2545 69.979 66.7862 -171.6228 -46.3892 177.7683 0.5992 -1.8167 -178.9857 -177.1635 -5.8948 0.1888 171.4575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 168 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 28 28 28 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= 7140 NPrTT= 36135 LenC2= 6508 LenP2D= 21829. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 1.62D-03 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00403 0.00567 0.00613 0.00949 0.01010 0.01214 0.01654 0.01698 0.01917 0.02019 0.02207 0.02241 0.02596 0.02926 0.04158 0.04616 0.04715 0.04940 0.05085 0.05433 0.05702 0.05890 0.06147 0.07012 0.07484 0.07770 0.07911 0.07964 0.08238 0.09102 0.11363 0.11746 0.12295 0.14380 0.15155 0.16083 0.16710 0.16735 0.19338 0.20144 0.21558 0.21810 0.23461 0.23979 0.24442 0.25063 0.25594 0.25998 0.27722 0.28356 0.28630 0.29271 0.29787 0.30111 0.31656 0.32703 0.32771 0.32812 0.32824 0.32883 0.32975 0.33003 0.33053 0.33207 0.33263 0.36646 0.37249 0.37500 0.42021 0.42835 0.43884 0.45429 0.46384 0.48813 0.55373 0.61844 0.90391 RFO step: Lambda=-4.38367957D-07. 1 2 0.00094673 0.00000051 0.00002754 0.00002753 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 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 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 3.68879 2.76795 2.79957 2.38593 2.70164 1.95905 2.80461 2.60653 2.76555 2.61104 2.57667 2.57074 1.92162 2.91551 2.09730 2.92583 2.09261 2.08650 2.92437 2.08774 2.09598 2.90827 2.09185 2.09176 2.10078 2.08213 2.60903 2.06297 2.71576 1.93735 1.71786 2.11210 2.03365 2.13718 2.12956 2.03456 2.00201 2.24626 1.85064 1.94105 1.93331 1.96104 1.86154 1.91415 1.91154 1.89666 1.89837 1.92467 1.93933 1.89253 1.92789 1.91954 1.90766 1.93142 1.91256 1.86358 1.92336 1.93509 1.91735 1.90451 1.90538 1.87736 1.94312 1.89817 1.82460 1.92912 1.96211 1.90304 2.10153 2.02673 2.15460 2.07416 2.19290 2.01612 2.11957 2.11572 2.04775 1.96839 2.13411 2.18068 3.08534 -1.06119 1.07227 1.04240 -1.08728 -3.11808 -0.00672 -3.12240 0.44744 -1.67646 2.50882 -2.71818 1.44111 -0.65680 3.11633 -0.05148 0.00021 3.11559 0.00736 -3.13017 3.12456 -0.01298 -3.12065 0.01657 3.13431 -0.00808 0.00855 -3.13223 3.11997 -0.02080 1.01157 -1.09199 3.13411 3.08306 0.97951 -1.07758 -1.13295 3.04668 0.98960 -0.94570 -3.08265 1.15990 1.14072 -0.99624 -3.03686 -3.04341 1.10281 -0.93781 0.93388 3.04433 -1.16616 3.06386 -1.10888 0.96382 -1.16879 0.94165 3.01435 -0.97528 1.13638 -3.01591 -3.10392 -0.99226 1.13864 1.13195 -3.03957 -0.90867 3.13253 0.00897 0.01915 -3.10442 -3.12909 0.01161 -0.00548 3.13522 -0.00001 -0.00001 0.00001 0.00001 -0.00013 0.00003 -0.00007 0.00008 -0.00018 0.00017 -0.00005 0.00016 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00006 0.00001 0.00012 -0.00001 -0.00007 -0.00013 0.00007 0.00006 0.00000 0.00009 0.00000 -0.00009 -0.00004 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00011 -0.00007 -0.00004 0.00006 -0.00003 -0.00003 0.00007 0.00000 -0.00007 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00003 0.00003 0.00006 -0.00020 -0.00011 0.00021 -0.00008 0.00006 -0.00008 0.00038 0.00011 0.00003 -0.00001 0.00007 -0.00004 0.00004 0.00004 0.00002 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00004 -0.00003 0.00031 0.00004 0.00020 -0.00020 0.00018 0.00001 -0.00004 0.00012 -0.00041 -0.00026 -0.00009 0.00000 0.00005 0.00001 -0.00005 0.00008 -0.00001 0.00006 0.00003 -0.00005 0.00008 -0.00012 0.00002 0.00001 0.00006 -0.00002 0.00002 -0.00009 0.00003 0.00006 -0.00003 0.00006 -0.00003 -0.00010 -0.00007 0.00005 -0.00007 0.00004 0.00000 0.00004 -0.00004 0.00019 -0.00014 -0.00005 -0.00002 0.00006 -0.00003 0.00006 -0.00003 0.00008 0.00002 -0.00011 -0.00001 -0.00006 0.00007 0.00010 0.00006 0.00002 0.00043 -0.00129 -0.00008 -0.00002 -0.00009 -0.00055 -0.00049 -0.00056 -0.00055 -0.00014 -0.00005 0.00036 0.00016 -0.00005 -0.00032 -0.00053 0.00029 0.00052 0.00009 0.00005 -0.00021 -0.00018 0.00178 0.00181 -0.00009 -0.00006 0.00003 -0.00021 -0.00018 -0.00009 -0.00021 -0.00018 -0.00009 0.00012 0.00013 0.00019 0.00016 0.00016 0.00023 0.00004 0.00004 0.00011 -0.00003 0.00011 0.00001 -0.00001 0.00013 0.00002 -0.00012 0.00002 -0.00009 -0.00004 0.00000 0.00009 -0.00018 -0.00013 -0.00005 -0.00008 -0.00003 0.00005 0.00036 0.00062 -0.00009 0.00017 -0.00038 -0.00043 -0.00064 -0.00069 -0.00007 -0.00002 0.00002 0.00005 -0.00020 -0.00002 -0.00006 0.00012 -0.00063 0.00035 -0.00019 0.00010 -0.00005 -0.00004 -0.00002 -0.00005 0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00005 0.00001 -0.00003 -0.00011 0.00003 0.00015 -0.00010 -0.00008 -0.00035 0.00017 0.00019 0.00000 0.00023 0.00024 -0.00051 -0.00015 -0.00004 0.00020 0.00001 -0.00008 0.00006 0.00004 -0.00003 0.00007 -0.00001 -0.00006 -0.00001 0.00006 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00005 -0.00009 -0.00001 0.00020 -0.00010 -0.00006 -0.00010 -0.00001 0.00007 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0.00038 0.00009 0.00003 -0.00046 -0.00038 -0.00039 -0.00032 3.68867 2.76790 2.79957 2.38601 2.70151 1.95883 2.80445 2.60685 2.76484 2.61144 2.57641 2.57122 1.92167 2.91550 2.09727 2.92585 2.09263 2.08652 2.92442 2.08777 2.09597 2.90821 2.09186 2.09179 2.10079 2.08212 2.60887 2.06298 2.71623 1.93729 1.71798 2.11154 2.03399 2.13738 2.12951 2.03511 2.00203 2.24569 1.85040 1.94101 1.93356 1.96107 1.86140 1.91429 1.91157 1.89668 1.89847 1.92461 1.93936 1.89241 1.92797 1.91954 1.90768 1.93139 1.91258 1.86349 1.92344 1.93506 1.91730 1.90478 1.90525 1.87720 1.94295 1.89821 1.82460 1.92922 1.96214 1.90303 2.10151 2.02658 2.15478 2.07456 2.19253 2.01608 2.11978 2.11569 2.04757 1.96870 2.13418 2.18030 3.08515 -1.06154 1.07225 1.04278 -1.08695 -3.11775 -0.00776 -3.12366 0.44812 -1.67557 2.50960 -2.71794 1.44156 -0.65645 3.11577 -0.05170 0.00012 3.11583 0.00762 -3.12992 3.12436 -0.01319 -3.12046 0.01677 3.13433 -0.00798 0.00885 -3.13200 3.12055 -0.02030 1.01149 -1.09203 3.13415 3.08267 0.97915 -1.07786 -1.13341 3.04626 0.98925 -0.94533 -3.08230 1.16036 1.14110 -0.99587 -3.03639 -3.04321 1.10301 -0.93752 0.93365 3.04447 -1.16626 3.06366 -1.10871 0.96375 -1.16912 0.94170 3.01416 -0.97536 1.13631 -3.01589 -3.10419 -0.99252 1.13846 1.13179 -3.03972 -0.90874 3.13298 0.00935 0.01924 -3.10439 -3.12955 0.01123 -0.00588 3.13490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000039 0.003865 0.000947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.937022e-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 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 8 12 14 7 28 8 13 14 14 16 16 27 9 17 10 18 19 11 20 21 12 22 23 24 25 15 26 16 1.952 1.4647 1.4815 1.2626 1.4296 1.0367 1.4841 1.3793 1.4635 1.3817 1.3635 1.3604 1.0169 1.5428 1.1098 1.5483 1.1074 1.1041 1.5475 1.1048 1.1091 1.539 1.107 1.1069 1.1117 1.1018 1.3806 1.0917 1.4371 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 8 7 8 8 13 14 4 4 16 2 2 2 5 5 9 8 8 8 10 10 18 9 9 9 11 11 20 10 10 10 12 12 22 2 2 2 11 11 24 5 5 15 3 3 5 1 1 13 6 6 7 2 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 28 13 14 14 16 16 27 27 5 9 17 9 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 15 26 26 5 6 6 13 16 16 7 15 15 111.0019 98.4263 121.0144 116.5193 122.4512 122.0145 116.5718 114.7068 128.7013 106.0339 111.2142 110.7708 112.3596 106.6581 109.6727 109.5232 108.6703 108.7687 110.2756 111.1153 108.434 110.4597 109.9815 109.3011 110.6623 109.5814 106.7753 110.2004 110.8722 109.8558 109.1205 109.17 107.565 111.3326 108.7574 104.542 110.5304 112.4206 109.0359 120.409 116.1234 123.4494 118.8407 125.644 115.5149 121.4426 121.2219 117.3272 112.7804 122.2756 124.944 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 12 12 12 8 8 8 28 28 13 13 13 14 14 14 8 8 14 14 8 8 13 13 16 16 14 14 4 4 27 27 2 2 2 5 5 5 17 17 17 8 8 8 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 5 5 26 26 1 1 13 2 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 8 8 8 12 12 12 7 7 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 5 9 17 11 24 25 16 27 2 9 17 2 9 17 15 26 15 26 3 6 3 6 3 5 7 15 6 15 6 15 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 2 24 25 2 24 25 2 24 25 1 16 1 16 6 7 6 176.7772 -60.8015 61.4367 59.7251 -62.2968 -178.6528 -0.385 -178.9001 25.6364 -96.0539 143.7446 -155.7401 82.5696 -37.6319 178.5524 -2.9494 0.012 178.5102 0.4219 -179.3456 179.0239 -0.7436 -178.8 0.9495 179.5825 -0.4627 0.4899 -179.4634 178.7613 -1.192 57.9585 -62.5663 179.5715 176.6465 56.1217 -61.7405 -64.9133 174.5619 56.6996 -54.1845 -176.6231 66.4576 65.3585 -57.0801 -173.9995 -174.3748 63.1866 -53.7327 53.5076 174.4272 -66.8158 175.5464 -63.534 55.223 -66.9669 53.9526 172.7097 -55.8795 65.1099 -172.7986 -177.8417 -56.8523 65.2391 64.8561 -174.1545 -52.0631 179.481 0.5139 1.0971 -177.87 -179.2837 0.6654 -0.3142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.0185999999999 AuxInfo=1/0/N:10,11,9,12,13,15,8,16,14,1,6,7,5,3,4,2/CRV:5.3,6.3,8.3,9.3,11.2,14.1/rA:28BrOO1ONN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s2s5;s8;s9;s10;s2s11;s5;s3s5s6;s1s13;s6s7s15;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.208127 0.000000 5.900692 3.999195 0.000000 4.329162 7.118612 4.919022 0.000000 4.141061 2.293791 2.299740 4.986132 0.000000 4.111104 4.674036 2.328161 2.722986 2.453443 0.000000 2.959852 6.118148 4.712794 1.408080 4.162779 2.392172 0.000000 5.362684 1.445994 2.750299 6.444748 1.496904 3.813838 5.658018 0.000000 6.010542 2.462237 3.482906 7.142190 2.504852 4.607897 6.430400 1.534028 0.000000 7.250854 2.888648 4.671957 8.642261 3.837157 6.056938 7.896339 2.507077 1.532899 0.000000 7.107493 2.457634 5.522127 9.155359 4.211255 6.636909 8.222016 2.900532 2.518600 1.533443 0.000000 6.519989 1.447985 5.031707 8.549336 3.645560 6.043655 7.565742 2.423697 2.912747 2.515855 1.528266 0.000000 2.873117 2.607853 3.558195 4.810253 1.378977 2.836985 3.692146 2.492135 3.294779 4.555969 4.602279 4.015742 0.000000 4.696910 3.622305 1.206595 4.114406 1.492831 1.392320 3.673047 2.566782 3.426431 4.797667 5.445942 4.886417 2.507364 0.000000 1.872561 3.946056 4.032585 3.679950 2.376023 2.438778 2.433073 3.752100 4.504634 5.861879 5.970543 5.367954 1.377605 2.831482 0.000000 2.831792 4.794744 3.517279 2.380707 2.754639 1.343307 1.417376 4.250917 5.028246 6.487527 6.849673 6.234839 2.431697 2.380433 1.438283 0.000000 6.175770 2.098201 2.394802 6.721535 2.141188 4.013302 6.084837 1.119554 2.224217 2.862533 3.375914 2.746062 3.344662 2.654817 4.472960 4.713748 0.000000 5.445428 2.786904 4.096680 7.002657 2.682216 4.701748 6.199368 2.186939 1.107576 2.176206 2.827652 3.359366 3.029557 3.754567 4.155889 4.859024 3.134947 0.000000 6.460903 3.412353 3.094901 6.943991 2.830652 4.439721 6.436628 2.175277 1.108938 2.187133 3.488453 3.911420 3.816130 3.276777 4.834416 5.068694 2.529226 1.769724 0.000000 7.841104 3.887315 5.430280 9.254847 4.655442 6.759453 8.547210 3.471547 2.173943 1.107253 2.179015 3.478738 5.288084 5.563007 6.532758 7.161782 3.880685 2.474472 2.542357 0.000000 7.988981 3.338320 4.582256 8.991438 4.239153 6.316083 8.348649 2.819441 2.179955 1.108061 2.181754 2.834958 5.179339 4.966722 6.468313 6.932233 2.724918 3.092118 2.490390 1.766473 0.000000 8.156974 3.409731 6.423927 10.236902 5.270710 7.685276 9.311111 3.897631 3.484936 2.183371 1.106425 2.173168 5.688869 6.453549 7.059902 7.937063 4.189269 3.841825 4.339764 2.541192 2.492830 0.000000 6.699401 2.775191 6.023723 9.158026 4.398074 6.806314 8.141545 3.346201 2.820761 2.174555 1.108455 2.170628 4.484299 5.754640 5.791679 6.823708 4.081625 2.679454 3.841645 2.479361 3.092811 1.769109 0.000000 7.249530 2.077232 4.953927 8.863868 4.027500 6.273482 7.979854 2.722063 3.370404 2.855475 2.200859 1.104237 4.646038 5.033036 5.959214 6.647299 2.574150 4.074839 4.187036 3.874576 2.731622 2.518549 3.105232 0.000000 6.495008 1.986802 5.882592 8.973241 4.272257 6.622630 7.877270 3.293167 3.860339 3.491525 2.208297 1.105891 4.335663 5.594268 5.614026 6.631186 3.686708 4.100974 4.911478 4.343839 3.887221 2.620550 2.472071 1.810482 0.000000 3.072013 2.263165 4.435233 5.811846 2.137898 3.941333 4.606600 2.673760 3.319487 4.321573 4.049000 3.504933 1.104838 3.499621 2.180854 3.456086 3.658105 2.902874 4.094079 5.020072 5.077626 5.101128 3.753824 4.323253 3.626906 0.000000 2.639478 6.616575 5.535392 1.920788 4.748182 3.234309 1.030708 6.232430 6.864442 8.333245 8.614372 8.052300 4.058269 4.449552 2.704251 2.101905 6.789491 6.475203 6.905261 8.903648 8.889784 9.714419 8.406326 8.575450 8.303267 4.836708 0.000000 4.875968 6.977590 4.438258 1.021673 4.861606 2.470415 1.955059 6.250959 7.068830 8.526773 9.071773 8.378684 4.913180 3.794540 3.954313 2.558328 6.361280 7.088331 6.833880 9.208540 8.756630 10.122691 9.196016 8.569031 8.847110 5.967228 2.759228 0.000000 0.6485175 0.2308233 0.1800991 -14.00489 -10.02992 -10.00587 -10.00505 -9.97771 -9.96653 -9.95872 -9.91426 -9.91402 -9.91259 -1.01949 -0.99532 -0.97661 -0.90179 -0.85869 -0.81126 -0.77555 -0.74739 -0.72404 -0.68898 -0.63170 -0.60817 -0.59350 -0.58499 -0.53383 -0.51766 -0.51136 -0.49176 -0.46520 -0.44554 -0.44214 -0.42615 -0.41603 -0.41041 -0.40761 -0.40162 -0.38409 -0.37617 -0.36553 -0.35086 -0.34842 -0.33736 -0.31994 -0.31315 -0.31011 -0.28920 -0.28332 -0.27937 -0.27320 -0.23689 -0.22816 -0.22396 -0.20774 -0.19790 -0.08398 -0.04378 -0.03477 0.01151 0.02724 0.04066 0.04290 0.05370 0.06351 0.06677 0.08133 0.08615 0.08953 0.10004 0.10407 0.10479 0.11559 0.12116 0.12905 0.15056 0.15316 0.16529 0.17679 0.17932 0.19121 0.19600 0.20013 0.20647 0.21286 0.21987 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9.011998 4.685814 6.611471 8.445030 3.488155 2.187864 1.104782 2.195877 3.496641 5.463258 5.381252 6.684928 7.163976 3.817980 2.513714 2.563797 0.000000 8.104608 3.368572 4.260011 8.607101 4.196050 6.103666 8.151602 2.810965 2.182342 1.109146 2.185291 2.828913 5.236371 4.742987 6.500220 6.839572 2.632492 3.101828 2.495879 1.777098 0.000000 8.431195 3.440758 6.255438 10.124848 5.324478 7.636027 9.373858 3.908591 3.510913 2.200183 1.106959 2.170230 5.878864 6.365173 7.253128 8.017123 4.121434 3.863630 4.365373 2.573398 2.498529 0.000000 7.041054 2.780612 5.929203 9.201689 4.503178 6.837268 8.304672 3.360667 2.841424 2.187160 1.106911 2.170836 4.745690 5.729097 6.061783 6.984644 4.035739 2.686495 3.864623 2.505230 3.098743 1.786106 0.000000 7.347614 2.118908 4.872675 8.661642 4.004612 6.199855 7.977863 2.688422 3.339782 2.826280 2.191886 1.111687 4.683988 4.952297 6.009576 6.642011 2.488991 4.026360 4.138165 3.848157 2.671627 2.497544 3.097977 0.000000 6.803708 2.056321 5.962016 9.103088 4.410727 6.764062 8.172799 3.337029 3.906718 3.507102 2.208159 1.101816 4.571877 5.691119 5.887379 6.857420 3.674891 4.130554 4.943054 4.363937 3.862098 2.574836 2.493212 1.802459 0.000000 3.094133 2.243308 4.451093 5.803397 2.102441 3.888806 4.639898 2.641489 3.466230 4.534774 4.309882 3.626306 1.091677 3.450109 2.181621 3.429979 3.572756 3.115421 4.172429 5.293076 5.194769 5.358461 4.101263 4.352217 3.853181 0.000000 2.972008 6.806241 5.601724 2.072006 4.841866 3.252136 1.016875 6.322327 7.049573 8.550702 8.934981 8.284192 4.192635 4.503312 2.845500 2.148152 6.779128 6.796454 6.973737 9.174912 8.966057 10.021395 8.849503 8.663344 8.687989 5.010531 0.000000 4.979801 6.500351 3.678548 1.036683 4.192581 1.788140 1.884931 5.521793 6.165757 7.625031 8.388748 7.834781 4.404271 3.067906 3.634023 2.198427 5.602329 6.290167 5.731446 8.241994 7.748619 9.403508 8.599054 7.929164 8.525920 5.486341 2.797453 0.000000 0.6060303 0.2292077 0.1746069 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7140 NPrTT= 36135 LenC2= 6524 LenP2D= 21875. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 1.64D-03 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -752.169463649652 -751.977430516678 0.192033132974 -752.354600342462 -0.377169825785 -752.412407713110 -0.057807370647 -752.460689560696 -0.048281847586 -752.465065594472 -0.004376033776 -752.465672188245 -0.000606593773 -752.465850814350 -0.000178626105 -752.465856481172 -0.000005666822 -752.465857175864 -0.000000694692 -752.465857319179 -0.000000143315 -752.465857336776 -0.000000017596 -752.465857338684 -0.000000001909 -752.465857338905 -0.000000000221 -752.465857338948 -0.000000000043 -752.465857338947 0.000000000001 -752.465857339 16 7.406933130139e+02 -3.947866685289e+03 1.357461015911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355451. IVT= 123501 IEndB= 123501 NGot= 939524096 MDV= 791385981 LenX= 791385981 LenY= 791351315 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.76429133e+00 -1.24704918e+00 3.92394416e-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 35 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004169350 -0.037075719 0.003290462 -0.008974627 -0.008895444 -0.001204941 0.025780941 0.073662048 -0.008391609 -0.020112011 0.042819177 -0.015391967 -0.006075685 0.001996428 -0.001379336 -0.008338128 -0.002093613 -0.002745056 0.019304962 -0.002313387 0.012998367 -0.015171026 -0.001593697 -0.002548976 -0.003599630 0.009583068 0.006907462 0.007042994 0.004814750 0.006720453 0.009695467 -0.004769512 0.001682688 0.004282690 -0.010551615 -0.005657191 0.005073505 -0.001347213 0.003007774 -0.015270971 -0.068498564 0.010024372 0.002200137 0.019651662 -0.000603912 0.003389066 -0.007022271 -0.007008217 -0.004482342 -0.001699197 0.008641194 -0.001044441 -0.002285821 -0.003918725 -0.000007909 -0.000806271 -0.002965962 -0.000541963 -0.000067828 -0.000785733 -0.000654501 0.000037767 -0.001840560 0.000279513 0.000632177 -0.001702573 -0.001949521 0.000324416 -0.001070096 0.005553848 0.002947852 -0.001742418 0.007492882 0.003418218 -0.000574594 -0.004237670 0.008309859 -0.001552520 0.006376823 -0.006436767 -0.007545943 -0.001843053 -0.012740503 0.015357556 0.073662048 0.014682553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.493589222783 -752.493663456084 -0.000074233300 -752.493659681298 0.000003774786 -752.493665036657 -0.000005355359 -752.493665025987 0.000000010670 -752.493665116889 -0.000000090902 -752.493665119653 -0.000000002764 -752.493665119890 -0.000000000238 -752.493665119947 -0.000000000057 -752.493665119941 0.000000000006 -752.493665120 10 7.402786303143e+02 -3.943366327452e+03 1.355355901446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355451. IVT= 123501 IEndB= 123501 NGot= 939524096 MDV= 791385981 LenX= 791385981 LenY= 791351315 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= 17205 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 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 -18.808770 -18.787881 -18.737352 -14.094612 -14.072301 -14.011963 -10.032729 -10.017287 -10.004245 -9.981949 -9.979812 -9.961684 -9.913122 -9.913030 -9.910702 -1.017768 -0.979139 -0.958158 -0.899473 -0.863751 -0.805917 -0.782753 -0.741980 -0.725081 -0.695150 -0.641525 -0.618070 -0.593731 -0.589411 -0.532263 -0.524286 -0.518922 -0.491692 -0.473296 -0.441098 -0.439654 -0.429348 -0.422597 -0.410705 -0.406015 -0.399194 -0.384759 -0.368016 -0.362114 -0.348972 -0.344695 -0.334317 -0.333101 -0.311177 -0.309117 -0.292637 -0.285990 -0.283496 -0.275733 -0.252875 -0.230398 -0.219299 -0.211809 -0.194776 -0.082066 -0.071424 -0.039539 0.002426 0.021140 0.035148 0.039147 0.046042 0.062498 0.069230 0.083339 0.084264 0.099529 0.101968 0.105911 0.110330 0.120723 0.129704 0.132395 0.148473 0.157998 0.166576 0.177584 0.180471 0.189668 0.191409 0.199559 0.202318 0.211166 0.214623 0.230604 0.247783 0.252056 0.258023 0.271224 0.276829 0.284995 0.298231 0.300490 0.310438 0.316067 0.329601 0.332819 0.349126 0.363845 0.367577 0.376069 0.380491 0.383556 0.387327 0.391146 0.415739 0.421806 0.426590 0.431290 0.444876 0.462710 0.473136 0.479879 0.484434 0.504555 0.516429 0.527450 0.546779 0.554342 0.569778 0.600242 0.608766 0.633960 0.655152 0.674105 0.696053 0.709736 0.719153 0.741525 0.787559 0.808466 0.826115 0.837716 0.854348 0.872408 0.894566 0.897410 0.900603 0.913961 0.937598 0.958396 0.975585 0.985417 1.016850 1.023684 1.042963 1.073335 1.085364 1.089017 1.131619 1.142618 1.148656 1.186656 1.194817 1.211571 1.272658 1.342687 1.375832 1.404451 1.482039 1.512914 1.616966 1.693556 1.777447 7.805243 22.300404 22.406210 22.445689 22.525268 22.543835 22.568042 22.636894 22.651333 22.685149 31.434228 31.482324 31.532898 41.461377 41.539906 41.561519 29.118292 29.117197 29.117431 22.045500 22.044515 22.045306 15.958906 15.955400 15.960107 15.954824 15.955861 15.959164 15.958804 15.957164 15.956586 2.315814 2.208030 2.464959 2.241785 2.184927 1.739294 1.453547 1.458738 1.476809 1.670249 1.729987 1.600335 1.627347 1.652525 1.388822 1.684372 1.613587 1.382050 1.843431 1.231500 1.444566 1.174641 1.394099 1.206139 1.273169 1.288206 1.399069 1.428037 2.340129 2.150221 1.642442 1.207217 1.257415 1.395642 1.258549 1.607786 1.012858 1.611334 1.350474 1.976631 2.184999 2.385965 1.952691 2.123871 1.853673 1.515300 2.065236 2.774373 0.847359 1.841110 0.366031 0.667179 2.095896 1.513420 1.175142 1.277354 1.199217 1.620522 1.187774 1.948756 1.677362 1.988977 1.420552 1.246797 1.484022 1.694153 1.573402 1.647970 1.608381 1.605155 1.394810 1.574401 1.425265 1.210412 1.527303 1.736366 1.262092 1.369715 1.383295 1.879969 1.560200 1.373052 2.109891 2.366144 1.953835 1.567487 1.409823 1.371792 2.346995 1.985056 1.806226 2.199771 2.096196 1.939807 2.056393 1.762922 1.803234 2.015645 1.939571 1.113976 1.950952 2.381479 1.988858 2.279239 3.134045 3.294027 2.077531 2.071202 2.199488 2.163976 1.690938 2.203805 2.257951 2.064337 2.342990 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21494 0.79556 1.30232 0.98274 1.37128 0.47988 0.22564 0.55102 0.01905 0.01160 0.02033 1.13237 0.85936 0.94120 0.92821 1.00620 1.10576 1.30234 0.24317 0.33460 0.44301 1.13251 0.85919 0.97261 0.85918 1.25268 1.07295 1.05606 0.39030 0.26735 0.39539 1.13256 0.85916 0.96897 0.93558 1.13114 0.86099 1.37116 0.38166 0.18201 0.54140 1.15924 0.83096 0.82860 0.73051 0.96720 0.97252 1.13334 0.14564 0.05827 0.42007 1.15954 0.83059 0.85800 0.75699 0.99314 1.01035 0.98616 0.20668 0.09000 0.36515 1.15917 0.83109 0.83230 0.73153 0.96277 0.88760 1.21301 0.13871 0.14182 0.43681 1.17449 0.81404 0.75319 0.54636 0.75077 0.83370 0.93105 -0.01946 0.03962 0.12484 1.17427 0.81423 0.72648 0.61233 0.87182 0.94140 0.85853 0.08608 0.22360 0.09909 1.17429 0.81427 0.72211 0.63181 0.85623 0.88378 0.91835 0.08636 0.11517 0.21593 1.17428 0.81429 0.72554 0.60874 0.90351 0.89262 0.87070 0.15526 0.14025 0.09116 1.17444 0.81414 0.74724 0.61729 0.68555 0.97060 0.91922 0.05161 0.20617 0.11780 1.17439 0.81411 0.76796 0.44890 0.95599 0.87714 0.75754 -0.01377 0.07919 0.17675 1.17447 0.81435 0.78998 0.19612 0.86324 0.84406 0.79419 0.20642 0.08623 0.17234 1.17428 0.81416 0.71965 0.71595 0.90814 0.76687 0.92236 0.05269 -0.05445 0.30719 1.17433 0.81415 0.77511 0.21476 0.85743 0.90542 0.81264 -0.02857 -0.11985 0.17112 0.50913 0.23351 0.51115 0.27987 0.50934 0.23118 0.51401 0.25615 0.51193 0.27920 0.51103 0.28147 0.51177 0.27455 0.51338 0.29381 0.51617 0.25704 0.50276 0.18607 0.48252 0.16938 0.44168 0.15357 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 Br O O O N N N C C C C C C C C C H H H H H H H H H H H H 0.025643 -0.296220 -0.258222 -0.364613 -0.246359 -0.256597 -0.334803 0.051403 -0.407828 -0.418306 -0.376353 -0.304080 -0.038201 0.058601 -0.326842 0.423447 0.257359 0.208979 0.259478 0.229837 0.208874 0.207499 0.213672 0.192817 0.226788 0.311171 0.348105 0.404750 0.00000 1.59206169e+00 -1.48749543e+00 3.04441357e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0466 -3.7808 0.7738 5.5918 -89.3030 -112.0968 -103.5700 8.5857 -0.3697 0.0072 12.3536 -10.4402 -1.9134 8.5857 -0.3697 0.0072 130.9172 76.5462 -3.2013 17.4229 -4.7079 -6.1954 30.1739 41.1530 1.5799 1.9724 -4605.1219 -1647.3494 -311.7238 -67.4289 -53.3960 -253.4148 -20.4424 -12.4863 -26.7258 -995.6302 -839.0992 -329.5393 -10.5015 -12.5699 -94.4781 0 -752.4936651 7.58E-9 7.667E-5 9.1845885,-7.7620267,-1.4225618,6.3832735,-0.2748353,0.0053668 C01 [X(C9H12Br1N3O3)] 1.5920617 -1.4874954 0.3044414 @ -0.000019338 0.000025217 0.000019612 -0.000048214 -0.000037275 0.000037209 -0.000065144 0.000039639 -0.000004267 -0.000041717 -0.000126158 -0.000016270 -0.000108434 0.000269449 -0.000010821 -0.000155929 -0.000070276 0.000016125 -0.000200969 0.000182820 0.000000109 0.000040509 -0.000024727 0.000001210 -0.000007560 0.000007516 -0.000032638 -0.000011578 -0.000011517 0.000002061 -0.000008286 0.000014705 -0.000047218 0.000004550 -0.000009069 0.000009053 -0.000082077 -0.000102452 -0.000020153 0.000380897 -0.000142799 -0.000038690 0.000136719 -0.000145806 0.000013222 0.000103009 0.000156806 -0.000022671 -0.000038281 -0.000006870 0.000009155 -0.000002810 0.000003484 0.000010958 0.000002763 0.000005870 0.000008589 0.000006429 0.000007491 0.000001303 0.000001427 0.000001436 -0.000001212 0.000006327 -0.000005253 0.000023944 0.000001716 -0.000011812 0.000007138 0.000001024 -0.000006646 -0.000008880 -0.000007232 0.000000081 0.000003043 0.000032083 0.000016753 0.000007631 0.000031747 -0.000024290 0.000011498 0.000048368 -0.000006317 0.000020960 278.0185999999999 AuxInfo=1/0/N:10,11,9,12,13,15,8,16,14,1,6,7,5,3,4,2/CRV:5.3,6.3,8.3,9.3,11.2,14.1/rA:28BrOO1ONN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s2s5;s8;s9;s10;s2s11;s5;s3s5s6;s1s13;s6s7s15;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000267779 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H12BrN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.0185999999999 0 1 AuxInfo=1/0/N:10,11,9,12,13,15,8,16,14,1,6,7,5,3,4,2/CRV:5.3,6.3,8.3,9.3,11.2,14.1/rA:28BrOO1ONN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s2s5;s8;s9;s10;s2s11;s5;s3s5s6;s1s13;s6s7s15;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-948.inp" -scrdir="/scratch/" chk=000267779-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 000267779 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 79 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000514 0.000140 0.026408 0.008998 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.127638e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1095.2381021149 185 427 185 59 59 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 28 28 28 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 0 278.0185999999999 AuxInfo=1/0/N:10,11,9,12,13,15,8,16,14,1,6,7,5,3,4,2/CRV:5.3,6.3,8.3,9.3,11.2,14.1/rA:28BrOO1ONN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s2s5;s8;s9;s10;s2s11;s5;s3s5s6;s1s13;s6s7s15;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.287694 0.000000 6.075510 4.104041 0.000000 4.704675 7.094861 4.647911 0.000000 4.212179 2.355630 2.349142 4.830918 0.000000 4.249463 4.726944 2.352961 2.527956 2.406830 0.000000 3.275412 6.214771 4.621036 1.429648 4.095689 2.268534 0.000000 5.406205 1.464735 2.744183 6.244767 1.484138 3.746399 5.576527 0.000000 6.150149 2.482179 3.276286 6.908046 2.514974 4.475700 6.301958 1.542822 0.000000 7.452254 2.930729 4.422126 8.403454 3.860321 5.927679 7.808243 2.524687 1.548283 0.000000 7.373172 2.494405 5.397406 9.080080 4.283543 6.615076 8.298574 2.921333 2.543029 1.547512 0.000000 6.696253 1.481467 5.017823 8.492318 3.697810 6.057245 7.671603 2.428088 2.926330 2.531411 1.538991 0.000000 2.920316 2.671227 3.614271 4.768419 1.379315 2.800019 3.688714 2.492934 3.395167 4.698864 4.802307 4.142452 0.000000 4.815099 3.677000 1.262581 3.896808 1.463468 1.381701 3.572583 2.506788 3.269586 4.640302 5.385273 4.878043 2.492091 0.000000 1.952022 4.031915 4.123555 3.742273 2.395099 2.453008 2.481035 3.761067 4.581325 5.984124 6.170046 5.509911 1.380638 2.863763 0.000000 2.963777 4.873337 3.581731 2.373704 2.739956 1.363517 1.360379 4.223077 4.999483 6.484776 6.945772 6.322462 2.406909 2.401207 1.437121 0.000000 6.184829 2.128428 2.387573 6.426185 2.092552 3.919220 5.952388 1.109846 2.182872 2.802165 3.327512 2.706638 3.296994 2.582741 4.437619 4.649251 0.000000 5.640854 2.745378 3.953977 6.910223 2.727663 4.638234 6.158187 2.168037 1.107363 2.193562 2.835631 3.341165 3.186636 3.653796 4.298857 4.900168 3.087519 0.000000 6.528927 3.421690 2.745427 6.546353 2.771781 4.188848 6.146183 2.166927 1.104127 2.201808 3.510053 3.914873 3.836670 3.009962 4.820566 4.931599 2.479114 1.794044 0.000000 8.091771 3.923822 5.122562 9.011998 4.685814 6.611472 8.445031 3.488155 2.187864 1.104783 2.195878 3.496642 5.463258 5.381252 6.684927 7.163976 3.817980 2.513715 2.563797 0.000000 8.104607 3.368571 4.260011 8.607101 4.196049 6.103666 8.151602 2.810965 2.182342 1.109146 2.185291 2.828913 5.236371 4.742986 6.500219 6.839572 2.632491 3.101828 2.495879 1.777099 0.000000 8.431195 3.440758 6.255438 10.124848 5.324478 7.636027 9.373859 3.908590 3.510913 2.200183 1.106959 2.170230 5.878864 6.365172 7.253128 8.017123 4.121434 3.863630 4.365372 2.573398 2.498529 0.000000 7.041053 2.780612 5.929202 9.201688 4.503177 6.837268 8.304672 3.360667 2.841424 2.187160 1.106911 2.170837 4.745689 5.729096 6.061782 6.984644 4.035739 2.686494 3.864622 2.505229 3.098743 1.786106 0.000000 7.347614 2.118907 4.872675 8.661641 4.004612 6.199855 7.977863 2.688422 3.339782 2.826279 2.191886 1.111686 4.683988 4.952297 6.009575 6.642011 2.488991 4.026360 4.138165 3.848158 2.671627 2.497544 3.097977 0.000000 6.803708 2.056320 5.962016 9.103088 4.410727 6.764062 8.172799 3.337028 3.906718 3.507102 2.208159 1.101816 4.571876 5.691118 5.887378 6.857419 3.674892 4.130554 4.943054 4.363938 3.862098 2.574836 2.493212 1.802459 0.000000 3.094132 2.243309 4.451094 5.803397 2.102442 3.888806 4.639898 2.641489 3.466230 4.534774 4.309882 3.626306 1.091677 3.450109 2.181621 3.429979 3.572756 3.115421 4.172429 5.293076 5.194769 5.358461 4.101263 4.352216 3.853180 0.000000 2.972009 6.806241 5.601723 2.072005 4.841866 3.252135 1.016874 6.322327 7.049573 8.550701 8.934981 8.284192 4.192635 4.503312 2.845500 2.148152 6.779127 6.796454 6.973737 9.174912 8.966057 10.021395 8.849502 8.663344 8.687988 5.010531 0.000000 4.979802 6.500352 3.678549 1.036683 4.192581 1.788140 1.884931 5.521794 6.165758 7.625031 8.388748 7.834781 4.404271 3.067907 3.634023 2.198426 5.602329 6.290167 5.731446 8.241995 7.748619 9.403508 8.599054 7.929164 8.525920 5.486342 2.797452 0.000000 C9H12BrN3O3 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 0 278.0185999999999 AuxInfo=1/0/N:10,11,9,12,13,15,8,16,14,1,6,7,5,3,4,2/CRV:5.3,6.3,8.3,9.3,11.2,14.1/rA:28BrOO1ONN2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s2s5;s8;s9;s10;s2s11;s5;s3s5s6;s1s13;s6s7s15;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6060302 0.2292077 0.1746069 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= 7140 NPrTT= 36135 LenC2= 6524 LenP2D= 21875. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 1.64D-03 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -752.203422222167 -751.423677786170 0.779744435997 -752.084386189598 -0.660708403429 -752.394781638737 -0.310395449138 -752.463930344161 -0.069148705424 -752.484777661551 -0.020847317390 -752.492176584266 -0.007398922714 -752.493565165491 -0.001388581226 -752.493672498676 -0.000107333185 -752.493694968288 -0.000022469612 -752.493696282686 -0.000001314398 -752.493696454059 -0.000000171373 -752.493696458961 -0.000000004901 -752.493696460548 -0.000000001587 -752.493696460821 -0.000000000273 -752.493696460837 -0.000000000017 -752.493696460861 -0.000000000023 -752.493696461 17 7.402785308110e+02 -3.943366511332e+03 1.355356181945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=151355755. IVT= 123805 IEndB= 123805 NGot= 939524096 MDV= 791385677 LenX= 791385677 LenY= 791351011 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523627 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=151240472. 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.54D-15 1.15D-09 XBig12= 5.33D+02 1.76D+01. AX will form 87 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.54D-15 1.15D-09 XBig12= 2.19D+02 2.32D+00. 84 vectors produced by pass 2 Test12= 8.54D-15 1.15D-09 XBig12= 8.24D-01 1.59D-01. 84 vectors produced by pass 3 Test12= 8.54D-15 1.15D-09 XBig12= 7.95D-04 3.21D-03. 64 vectors produced by pass 4 Test12= 8.54D-15 1.15D-09 XBig12= 1.44D-07 3.54D-05. 10 vectors produced by pass 5 Test12= 8.54D-15 1.15D-09 XBig12= 1.43D-11 3.17D-07. 2 vectors produced by pass 6 Test12= 8.54D-15 1.15D-09 XBig12= 2.07D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.045 2.482 158.663 -4.919 -0.601 80.401 409.553 23.818 307.533 -19.783 -6.542 124.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1614.800S Fri Mar 2 04:48:13 2018 -18.80876 -18.78789 -18.73734 -14.09461 -14.07229 -14.01196 -10.03271 -10.01728 -10.00424 -9.98195 -9.97981 -9.96171 -9.91313 -9.91304 -9.91070 -1.01776 -0.97914 -0.95816 -0.89947 -0.86375 -0.80591 -0.78275 -0.74198 -0.72508 -0.69515 -0.64152 -0.61807 -0.59373 -0.58941 -0.53226 -0.52428 -0.51892 -0.49170 -0.47329 -0.44110 -0.43966 -0.42935 -0.42260 -0.41070 -0.40601 -0.39920 -0.38476 -0.36801 -0.36211 -0.34897 -0.34469 -0.33431 -0.33310 -0.31118 -0.30912 -0.29263 -0.28597 -0.28349 -0.27572 -0.25287 -0.23039 -0.21929 -0.21180 -0.19477 -0.08206 -0.07142 -0.03953 0.00243 0.02115 0.03515 0.03916 0.04606 0.06250 0.06922 0.08334 0.08427 0.09954 0.10198 0.10591 0.11034 0.12073 0.12971 0.13240 0.14849 0.15800 0.16658 0.17759 0.18047 0.18969 0.19142 0.19956 0.20234 0.21117 0.21465 0.23064 0.24781 0.25209 0.25802 0.27123 0.27687 0.28499 0.29825 0.30050 0.31043 0.31607 0.32962 0.33281 0.34914 0.36384 0.36762 0.37607 0.38052 0.38356 0.38735 0.39116 0.41573 0.42183 0.42654 0.43129 0.44493 0.46273 0.47312 0.47988 0.48447 0.50456 0.51643 0.52745 0.54677 0.55435 0.56978 0.60024 0.60874 0.63394 0.65516 0.67413 0.69606 0.70973 0.71917 0.74151 0.78754 0.80846 0.82609 0.83772 0.85434 0.87241 0.89457 0.89742 0.90060 0.91397 0.93762 0.95839 0.97557 0.98543 1.01686 1.02369 1.04299 1.07336 1.08537 1.08902 1.13163 1.14265 1.14868 1.18664 1.19485 1.21158 1.27266 1.34269 1.37584 1.40446 1.48202 1.51293 1.61697 1.69358 1.77746 7.80526 22.30041 22.40622 22.44568 22.52526 22.54384 22.56804 22.63688 22.65133 22.68515 31.43423 31.48234 31.53290 41.46138 41.53990 41.56153 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 Br O O O N N N C C C C C C C C C H H H H H H H H H H H H 0.025617 -0.296208 -0.258312 -0.364611 -0.246608 -0.256719 -0.334844 0.051607 -0.407813 -0.418359 -0.376217 -0.304488 -0.038149 0.058872 -0.326803 0.423606 0.257331 0.208974 0.259430 0.229831 0.208893 0.207511 0.213665 0.192962 0.226849 0.311114 0.348110 0.404758 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 Br O O O N N N C C C C C C C C C 0.025617 -0.296208 -0.258312 0.040147 -0.246608 -0.256719 0.013266 0.308938 0.060591 0.020365 0.044959 0.115324 0.272964 0.058872 -0.326803 0.423606 0.00000 1.14025088e+00 -1.85038962e+00 3.41593645e-01 2.18044693e+02 2.48167570e+00 1.58662842e+02 -4.91904880e+00 -6.01444772e-01 8.04007561e+01 -8.3185 -3.0495 -0.0005 0.0007 0.0008 7.5827 39.5845 45.0698 74.9870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3013 45.0549 74.9824 90.7552 129.4857 136.6467 164.5736 194.5199 226.1987 231.3070 235.4779 258.3377 280.6789 324.2231 339.6684 392.1500 436.0913 443.3117 456.9918 500.4492 520.1179 560.3243 615.7429 635.8464 671.4392 718.4889 743.0226 746.8532 797.8423 831.2234 835.0104 867.1628 908.1476 915.2024 932.7830 972.1029 988.4162 1022.9680 1025.6282 1051.2429 1092.4194 1100.5961 1127.9288 1161.9827 1191.2345 1216.2658 1241.9339 1249.4487 1250.4160 1280.2682 1309.3156 1315.9482 1328.8970 1339.1410 1345.6079 1362.2100 1372.5603 1448.2179 1450.6021 1454.6809 1457.5719 1463.8311 1473.6316 1556.8779 1599.9435 1643.5562 2883.3965 2956.6108 2981.2214 2983.8990 2991.4865 2999.9960 3049.5580 3058.6657 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