Gaussian 09 GINC-KIMIK2022 CBGUSER 000294507 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.01129999999984 0 1 AuxInfo=1/0/N:10,11,13,15,8,14,16,9,12,1,7,6,3,4,5,2/E:(1,2)/CRV:6.3,7.3,9.3,13.1,15.1,16.1/rA:31BrO1O1OO1NNCCCCC3CC3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s8;s2s6s9;s6;s3s7s13;s7;s4s5s15;s8;s9;s10;s10;s10;s11;s11;s11;s6;s13;s13;s7;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15944.inp" -scrdir="/scratch/" chk=000294507.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 000294507 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 79 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 13 13 15 15 15 9 12 14 16 31 16 12 13 25 14 15 28 9 10 11 17 12 18 19 20 21 22 23 24 14 26 27 16 29 30 1.9738 1.2179 1.2181 1.3763 0.9965 1.2043 1.4036 1.4758 1.026 1.4017 1.4713 1.0201 1.5435 1.5306 1.5332 1.1206 1.5235 1.1161 1.0969 1.0971 1.0954 1.096 1.0939 1.1021 1.529 1.1211 1.1176 1.5152 1.1284 1.1195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 12 12 13 14 14 15 9 9 9 10 10 11 1 1 1 8 8 12 8 8 8 19 19 20 8 8 8 22 22 23 2 2 6 6 6 6 14 14 26 3 3 7 7 7 7 16 16 29 4 4 5 4 6 6 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 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 31 13 25 25 15 28 28 10 11 17 11 17 17 8 12 18 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 6 9 9 14 26 27 26 27 27 7 13 13 16 29 30 29 30 30 5 15 15 112.7557 118.05 122.6438 113.828 119.3442 121.7373 115.2782 111.0729 109.2566 108.3711 110.4053 109.0212 108.6552 111.944 104.891 106.1783 113.4479 109.9661 110.0743 112.2028 110.8847 112.3423 106.5651 107.4843 107.0386 110.8988 112.5301 111.2216 107.3476 106.6643 107.9094 121.1584 125.2151 113.523 110.0754 109.7639 108.8609 112.0965 109.3746 106.5631 121.393 123.4036 115.0337 113.2924 110.0932 109.6067 108.7466 108.6563 106.1884 120.4288 110.9255 128.6158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 13 13 25 25 12 12 12 25 25 25 15 15 28 28 14 14 14 28 28 28 10 10 10 11 11 11 17 17 17 9 9 9 11 11 11 17 17 17 9 9 9 10 10 10 17 17 17 1 1 8 8 18 18 6 6 26 26 27 27 7 7 29 29 30 30 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 16 16 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 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 14 14 14 14 14 14 16 16 16 16 16 16 5 15 2 9 2 9 14 26 27 14 26 27 3 13 3 13 16 29 30 16 29 30 1 12 18 1 12 18 1 12 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 6 2 6 2 6 3 7 3 7 3 7 4 5 4 5 4 5 2.6054 -179.218 -8.4778 175.0354 -160.7251 22.7881 -105.4079 18.4326 134.7183 49.211 173.0516 -70.6627 8.7214 -175.858 166.1973 -18.3822 110.0534 -11.9565 -128.4084 -48.8285 -170.8384 72.7097 -52.5737 -171.0462 65.1994 -174.6063 66.9212 -56.8332 67.1618 -51.3107 -175.0651 72.9373 -168.0291 -48.3005 -165.701 -46.6674 73.0612 -46.4101 72.6236 -167.6478 -177.4263 62.3129 -58.9002 60.1402 -60.1206 178.6663 -59.3723 -179.6331 59.1538 -140.9697 35.3503 -18.5019 157.8181 105.1935 -78.4865 -21.6273 163.0556 -144.1022 40.5807 97.9345 -77.3826 23.086 -158.9263 145.8445 -36.1678 -98.9839 79.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 7875 NPrTT= 39426 LenC2= 6848 LenP2D= 22086. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 3.34D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00103 0.00251 0.00314 0.00365 0.00447 0.00550 0.00631 0.00956 0.01143 0.01630 0.01730 0.02006 0.03524 0.03631 0.03785 0.04085 0.04309 0.04758 0.05056 0.05337 0.05414 0.05475 0.05561 0.05632 0.05697 0.05734 0.06204 0.06530 0.09515 0.10303 0.11009 0.13012 0.13151 0.13220 0.14601 0.15678 0.15853 0.15936 0.15996 0.16005 0.16022 0.16059 0.16158 0.16993 0.17825 0.20813 0.21706 0.22073 0.23012 0.23762 0.24488 0.24900 0.25282 0.25535 0.26151 0.28165 0.28565 0.29091 0.30354 0.30814 0.31029 0.31461 0.31527 0.31591 0.31773 0.32012 0.32890 0.33729 0.33972 0.34086 0.34179 0.34297 0.34596 0.35406 0.35711 0.36315 0.37618 0.42990 0.43634 0.44338 0.45769 0.48392 0.49430 0.78546 0.93882 1.00639 RFO step: Lambda=-1.00374576D-08. 1 2 0.00051612 0.00000016 0.00000010 0.00000004 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 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 3.91141 2.40108 2.40420 2.65517 1.87899 2.35200 2.59876 2.75496 1.94325 2.59387 2.76753 1.93312 2.90619 2.91702 2.94137 2.09018 2.90643 2.08819 2.08416 2.08822 2.09269 2.08776 2.09250 2.08414 2.90501 2.09431 2.09501 2.86870 2.09247 2.09269 1.92374 2.11462 2.15309 2.01047 2.10436 2.12757 2.05115 1.97139 1.88919 1.87180 1.92421 1.91840 1.88621 1.95198 1.83063 1.78486 1.98121 1.94713 1.95509 1.95083 1.91647 1.93947 1.88719 1.88701 1.88068 1.90740 1.94169 1.94768 1.87872 1.88364 1.90252 2.13397 2.14404 2.00512 1.88352 1.93279 1.92846 1.93021 1.93320 1.85629 2.13869 2.12679 2.01771 1.97317 1.93671 1.93527 1.88704 1.88751 1.83824 2.14502 1.95216 2.18600 -0.00230 3.13921 0.06714 -3.08559 3.09618 -0.05655 3.07191 -1.09630 0.95589 0.03417 2.14914 -2.08185 -0.00578 3.13402 -3.13115 0.00866 -3.12946 1.03018 -1.00636 -0.00340 -2.12695 2.11970 -0.98795 -3.05512 0.99923 -3.12365 1.09237 -1.13647 1.12832 -0.93886 3.11550 1.08484 -3.10398 -1.02499 -3.08236 -0.98800 1.09099 -1.00481 1.08955 -3.11464 -3.13839 1.07265 -1.05644 0.98053 -1.09162 3.06248 -1.11653 3.09451 0.96542 -1.61399 1.53882 0.52188 -2.60850 2.74658 -0.38380 0.01250 -3.12732 -2.10407 1.03929 2.12557 -1.01425 0.00407 -3.13760 2.15534 -0.98634 -2.14569 0.99582 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00005 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00006 0.00006 0.00005 0.00004 0.00004 0.00003 0.00005 0.00005 0.00004 0.00011 0.00008 0.00008 0.00004 0.00013 0.00009 0.00022 0.00022 0.00028 0.00028 0.00023 0.00023 0.00038 0.00027 0.00035 0.00024 0.00037 0.00025 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00006 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00007 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00006 -0.00006 -0.00005 0.00004 0.00001 -0.00001 0.00003 -0.00002 -0.00005 0.00007 -0.00016 -0.00016 0.00032 0.00032 0.00049 0.00043 0.00049 0.00005 -0.00001 0.00005 0.00006 0.00004 0.00009 0.00007 0.00077 0.00079 0.00077 0.00074 0.00076 0.00074 0.00013 0.00014 0.00015 0.00013 0.00014 0.00015 0.00011 0.00012 0.00013 0.00013 0.00014 0.00013 0.00013 0.00014 0.00014 0.00015 0.00016 0.00016 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 -0.00007 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 0.00016 0.00017 0.00019 0.00021 0.00021 0.00023 -0.00054 -0.00042 -0.00050 -0.00038 -0.00049 -0.00037 -0.00002 -0.00008 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 0.00004 -0.00011 0.00010 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00009 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00004 -0.00009 -0.00002 -0.00002 0.00004 -0.00010 0.00004 0.00005 0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00006 -0.00005 0.00003 0.00003 -0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00011 -0.00007 0.00033 0.00037 0.00021 0.00007 0.00015 -0.00017 -0.00032 -0.00024 0.00016 0.00014 0.00017 0.00015 0.00031 0.00034 0.00032 0.00030 0.00033 0.00031 0.00010 0.00019 0.00015 0.00007 0.00017 0.00012 0.00006 0.00015 0.00011 0.00014 0.00014 0.00015 0.00016 0.00016 0.00017 0.00018 0.00018 0.00019 0.00008 0.00008 0.00008 0.00007 0.00008 0.00007 0.00007 0.00007 0.00007 0.00004 0.00001 0.00001 -0.00003 0.00004 0.00001 0.00038 0.00039 0.00047 0.00049 0.00044 0.00046 -0.00016 -0.00016 -0.00015 -0.00014 -0.00012 -0.00012 3.91139 2.40100 2.40418 2.65515 1.87900 2.35201 2.59877 2.75495 1.94323 2.59391 2.76752 1.93311 2.90620 2.91701 2.94134 2.09019 2.90648 2.08818 2.08416 2.08822 2.09269 2.08776 2.09250 2.08414 2.90500 2.09432 2.09500 2.86874 2.09248 2.09268 1.92374 2.11466 2.15298 2.01058 2.10435 2.12755 2.05118 1.97137 1.88921 1.87178 1.92423 1.91839 1.88623 1.95199 1.83054 1.78489 1.98122 1.94714 1.95511 1.95082 1.91649 1.93949 1.88719 1.88700 1.88067 1.90740 1.94170 1.94768 1.87872 1.88364 1.90252 2.13403 2.14407 2.00503 1.88350 1.93277 1.92850 1.93011 1.93325 1.85634 2.13871 2.12681 2.01766 1.97320 1.93674 1.93521 1.88699 1.88754 1.83827 2.14499 1.95221 2.18599 -0.00230 3.13922 0.06704 -3.08566 3.09651 -0.05619 3.07213 -1.09623 0.95604 0.03400 2.14882 -2.08209 -0.00563 3.13416 -3.13098 0.00882 -3.12914 1.03052 -1.00603 -0.00310 -2.12662 2.12001 -0.98785 -3.05493 0.99938 -3.12358 1.09253 -1.13634 1.12837 -0.93870 3.11561 1.08498 -3.10384 -1.02484 -3.08220 -0.98784 1.09116 -1.00463 1.08973 -3.11445 -3.13831 1.07273 -1.05636 0.98061 -1.09154 3.06255 -1.11646 3.09458 0.96549 -1.61395 1.53883 0.52188 -2.60853 2.74662 -0.38379 0.01288 -3.12692 -2.10360 1.03978 2.12601 -1.01379 0.00391 -3.13776 2.15519 -0.98648 -2.14581 0.99570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.003047 0.000516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.436094e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 13 13 15 15 15 9 12 14 16 31 16 12 13 25 14 15 28 9 10 11 17 12 18 19 20 21 22 23 24 14 26 27 16 29 30 2.0698 1.2706 1.2722 1.4051 0.9943 1.2446 1.3752 1.4579 1.0283 1.3726 1.4645 1.023 1.5379 1.5436 1.5565 1.1061 1.538 1.105 1.1029 1.105 1.1074 1.1048 1.1073 1.1029 1.5373 1.1083 1.1086 1.5181 1.1073 1.1074 -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 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 16 12 12 13 14 14 15 9 9 9 10 10 11 1 1 1 8 8 12 8 8 8 19 19 20 8 8 8 22 22 23 2 2 6 6 6 6 14 14 26 3 3 7 7 7 7 16 16 29 4 4 5 4 6 6 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 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 31 13 25 25 15 28 28 10 11 17 11 17 17 8 12 18 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 6 9 9 14 26 27 26 27 27 7 13 13 16 29 30 29 30 30 5 15 15 110.2219 121.1589 123.3628 115.1916 120.571 121.9008 117.522 112.9521 108.2429 107.2462 110.249 109.9164 108.072 111.8401 104.8875 102.2649 113.5147 111.5623 112.0183 111.7745 109.8057 111.1234 108.1281 108.1177 107.7551 109.2862 111.2508 111.5939 107.6428 107.9247 109.0065 122.2675 122.8444 114.8849 107.9176 110.7408 110.4928 110.593 110.7644 106.3574 122.5378 121.8559 115.6062 113.0546 110.9653 110.8825 108.1193 108.1465 105.3236 122.9007 111.8507 125.2486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 13 13 25 25 12 12 12 25 25 25 15 15 28 28 14 14 14 28 28 28 10 10 10 11 11 11 17 17 17 9 9 9 11 11 11 17 17 17 9 9 9 10 10 10 17 17 17 1 1 8 8 18 18 6 6 26 26 27 27 7 7 29 29 30 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 16 16 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 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 14 14 14 14 14 14 16 16 16 16 16 5 15 2 9 2 9 14 26 27 14 26 27 3 13 3 13 16 29 30 16 29 30 1 12 18 1 12 18 1 12 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 6 2 6 2 6 3 7 3 7 3 7 4 5 4 5 4 -0.1318 179.8635 3.8471 -176.7915 177.3983 -3.2403 176.0076 -62.8136 54.7684 1.9579 123.1367 -119.2813 -0.3314 179.5663 -179.4014 0.4963 -179.3047 59.025 -57.6601 -0.1951 -121.8653 121.4496 -56.6051 -175.0454 57.2519 -178.9718 62.588 -65.1147 64.6478 -53.7925 178.5048 62.1568 -177.8451 -58.7276 -176.6062 -56.6081 62.5094 -57.5714 62.4267 -178.4558 -179.8163 61.4582 -60.5296 56.1804 -62.545 175.4671 -63.9723 177.3022 55.3144 -92.4747 88.168 29.9013 -149.4559 157.3672 -21.9901 0.7164 -179.1821 -120.5545 59.547 121.7864 -58.1122 0.2333 -179.7714 123.4916 -56.5131 -122.939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.01129999999984 AuxInfo=1/0/N:10,11,13,15,8,14,16,9,12,1,7,6,3,4,5,2/E:(1,2)/CRV:6.3,7.3,9.3,13.1,15.1,16.1/rA:31BrO1O1OO1NNCCCCC3CC3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s8;s2s6s9;s6;s3s7s13;s7;s4s5s15;s8;s9;s10;s10;s10;s11;s11;s11;s6;s13;s13;s7;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.878970 0.000000 5.062058 4.269179 0.000000 8.351498 5.359201 4.341631 0.000000 9.228985 6.806349 4.570237 2.241308 0.000000 2.828956 2.285160 2.767367 5.610801 6.656894 0.000000 6.500902 4.486177 2.286354 2.642562 3.633108 3.716505 0.000000 2.924933 2.896220 6.028568 8.015312 9.106542 3.783449 7.024766 0.000000 1.973801 2.438014 4.603949 7.162863 8.099478 2.449033 5.839862 1.543490 0.000000 3.198502 4.406032 7.080306 9.426466 10.356390 4.930699 8.341893 1.530589 2.534546 0.000000 4.299871 2.955646 6.281920 7.556345 8.618159 4.453409 7.076811 1.533162 2.508751 2.515878 0.000000 2.786100 1.217853 3.724192 5.848581 7.019016 1.403553 4.511284 2.564116 1.523471 3.902206 3.084350 0.000000 4.238693 2.745477 2.423306 4.551061 5.796568 1.475833 2.473103 5.014239 3.820088 6.291939 5.456678 2.469042 0.000000 5.165269 3.693023 1.218142 3.695996 4.494643 2.462722 1.401680 5.919074 4.613318 7.143403 6.145419 3.408976 1.528982 0.000000 7.601730 5.661847 2.773435 2.383200 2.454416 4.917393 1.471252 8.082493 6.870482 9.345583 7.992842 5.663936 3.844354 2.480020 0.000000 8.393392 5.908425 3.802654 1.376264 1.204339 5.708077 2.494708 8.374066 7.340899 9.685550 8.003952 6.142177 4.720273 3.492676 1.515239 0.000000 3.148154 2.838723 6.429199 8.180771 9.500779 3.911602 7.156244 1.120613 2.174489 2.171751 2.169215 2.736901 5.003011 6.128940 8.343825 8.670859 0.000000 2.523746 3.072744 4.381414 7.132285 7.774952 2.881223 5.904271 2.191945 1.116133 2.829970 2.727667 2.175775 4.211821 4.652003 6.735728 7.149500 3.105307 0.000000 2.862095 4.874885 7.393293 10.010019 10.986789 5.084410 8.689715 2.194294 2.915106 1.096950 3.474679 4.252788 6.475380 7.443497 9.768900 10.248892 2.451076 3.376207 0.000000 4.260284 5.022800 8.024543 10.052104 11.036889 5.872344 9.171459 2.177982 3.485305 1.097110 2.669671 4.728664 7.168639 8.036810 10.168974 10.396840 2.598935 3.760817 1.758744 0.000000 3.363721 4.854041 6.936287 9.519504 10.217915 5.121089 8.426813 2.194839 2.723835 1.095408 2.898464 4.208653 6.529619 7.181540 9.301850 9.639775 3.097153 2.577363 1.767838 1.762910 0.000000 5.100386 3.779779 7.354312 8.348342 9.489243 5.447331 8.032686 2.179571 3.474567 2.772057 1.095971 4.057836 6.407592 7.162272 8.963020 8.892583 2.505609 3.754672 3.710870 2.474891 3.297173 0.000000 4.612841 3.557930 6.205090 7.605078 8.397299 4.772788 7.210560 2.198276 2.798965 2.795470 1.093890 3.518726 5.808558 6.255586 7.961586 7.911992 3.103761 2.558284 3.853131 2.977296 2.753382 1.764279 0.000000 4.642769 2.226555 5.824663 6.606425 7.817416 4.113378 6.313224 2.188290 2.755260 3.484305 1.102143 2.737909 4.865462 5.531754 7.240628 7.165833 2.512153 3.060731 4.337816 3.706996 3.894410 1.763136 1.775613 0.000000 2.590498 3.197738 2.521968 6.109470 6.852252 1.026013 4.028849 4.155126 2.655532 5.061532 4.933746 2.139216 2.110510 2.648627 5.059524 5.983497 4.446892 2.816440 5.142258 6.087150 5.072338 5.968022 5.091039 4.760362 0.000000 4.772723 2.298492 3.270429 4.194487 5.803653 2.133959 2.675634 4.974710 4.056343 6.388885 5.229880 2.548070 1.121061 2.210006 4.093256 4.688477 4.817732 4.573563 6.646511 7.145346 6.756320 6.077752 5.706699 4.474743 3.018289 0.000000 4.482704 3.612261 3.008072 5.211846 6.464588 2.119794 2.890308 5.698348 4.508814 6.894207 6.327236 3.275981 1.117603 2.172691 4.270988 5.344462 5.556561 4.998466 6.915903 7.801471 7.183527 7.242112 6.750136 5.789590 2.532161 1.794476 0.000000 6.855103 4.394549 3.194618 2.354585 3.920245 4.029531 1.020131 7.141456 6.107305 8.545469 7.129882 4.662946 2.659780 2.123605 2.118262 2.716195 7.141552 6.310619 8.899666 9.307769 8.745852 8.005934 7.380641 6.267631 4.548187 2.448058 3.017591 0.000000 7.371259 5.904803 2.321870 3.268294 2.705201 4.897255 2.139751 8.031677 6.725058 9.173440 7.993058 5.702985 4.080485 2.561955 1.128391 2.160604 8.419333 6.436844 9.592566 10.041754 9.005506 9.014826 7.838713 7.360345 4.821848 4.564626 4.539472 3.028009 0.000000 8.391266 6.575224 3.585046 2.965835 2.918965 5.710299 2.126812 9.055242 7.816034 10.321863 9.032891 6.574084 4.518323 3.259817 1.119524 2.152805 9.254360 7.731860 10.685438 11.167802 10.301790 9.997966 9.043034 8.267458 5.821472 4.773747 4.707598 2.568034 1.797494 0.000000 9.016337 5.814808 5.176027 0.996469 2.375086 6.349199 3.622328 8.398569 7.676455 9.809265 7.769334 6.416087 5.383688 4.590895 3.278951 1.986953 8.582762 7.611230 10.469101 10.352793 9.899311 8.482414 7.779474 6.789788 6.883691 4.931920 6.106058 3.296845 4.064138 3.823373 0.000000 0.7706285 0.1514506 0.1356967 -14.02729 -10.05500 -10.01811 -10.01492 -9.96849 -9.96518 -9.95357 -9.91748 -9.87985 -9.87552 -1.05458 -0.99558 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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 29 H 1S 2S 30 H 1S 2S 31 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 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 O 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21326 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0.94991 0.91474 0.07371 0.21916 0.15523 1.17453 0.81412 0.79584 0.21161 0.88034 0.73623 0.87960 0.04497 0.14808 0.04484 1.17425 0.81428 0.72922 0.67392 0.84064 0.88107 0.94088 0.09366 0.11660 0.19147 1.17461 0.81400 0.81534 0.18727 0.78440 0.89137 0.78505 0.13741 0.11332 0.08637 0.50846 0.25244 0.50379 0.18339 0.51259 0.24126 0.51393 0.26396 0.51462 0.26298 0.51396 0.26722 0.51487 0.27956 0.50619 0.20745 0.48349 0.17124 0.49592 0.23955 0.50416 0.23301 0.49027 0.17931 0.48740 0.22021 0.50149 0.23633 0.46656 0.14181 -1.3166 0.4155 2.4177 2.7841 -103.9369 -99.6916 -110.0858 -9.8526 -12.9347 1.0135 0.6345 4.8798 -5.5143 -9.8526 -12.9347 1.0135 -77.8886 -51.0280 115.0793 -41.3906 -10.7748 97.7914 -29.4986 -22.0500 44.9577 22.1774 -7315.2627 -1184.7062 -600.4251 -94.7647 -98.4875 204.4385 102.9585 102.0643 140.7874 -1319.7225 -1310.7985 -293.7847 -77.4358 -4.4501 56.2594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.01129999999984 AuxInfo=1/0/N:10,11,13,15,8,14,16,9,12,1,7,6,3,4,5,2/E:(1,2)/CRV:6.3,7.3,9.3,13.1,15.1,16.1/rA:31BrO1O1OO1NNCCCCC3CC3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s8;s2s6s9;s6;s3s7s13;s7;s4s5s15;s8;s9;s10;s10;s10;s11;s11;s11;s6;s13;s13;s7;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.596797 0.000000 5.423947 4.909461 0.000000 9.163019 7.257517 4.852415 0.000000 10.209621 8.887488 5.230491 2.328750 0.000000 3.523149 2.317605 2.674914 6.144292 7.299471 0.000000 6.785004 5.241756 2.319747 2.614880 3.672022 3.679852 0.000000 3.002945 2.930518 6.198146 9.738353 11.025441 3.745613 7.387488 0.000000 2.069829 2.469747 4.799961 8.579049 9.727706 2.456970 6.132335 1.537889 0.000000 3.342559 4.423720 7.216268 11.103838 12.248074 4.990520 8.665216 1.543619 2.568916 0.000000 4.401008 3.265387 6.313118 9.645075 10.948651 4.001469 7.378345 1.556505 2.507290 2.543341 0.000000 2.878447 1.270595 4.042528 7.212376 8.559662 1.375202 4.896786 2.572551 1.538014 3.947816 3.036084 0.000000 4.722754 2.814263 2.458917 4.760451 6.135305 1.457862 2.463970 4.994698 3.832603 6.346447 5.087119 2.468039 0.000000 5.558767 4.308271 1.272249 3.981519 4.885084 2.422293 1.372618 6.155052 4.845566 7.368317 6.217218 3.733725 1.537266 0.000000 7.842722 6.649202 2.808098 2.422061 2.456507 4.886370 1.464513 8.614300 7.293160 9.803732 8.594162 6.187901 3.840112 2.464486 0.000000 9.137583 7.662797 4.306758 1.405053 1.244626 6.158537 2.488078 9.872407 8.604300 11.135284 9.804799 7.382797 4.936849 3.775022 1.518053 0.000000 3.164921 2.632426 6.692393 9.812538 11.278511 4.081075 7.607721 1.106077 2.144094 2.183893 2.171231 2.737240 5.149938 6.468555 8.921871 10.086550 0.000000 2.544998 3.344354 4.428786 8.649226 9.562007 2.577116 6.095834 2.198926 1.105021 2.824538 2.806041 2.204740 4.030162 4.742525 7.106015 8.505713 3.082875 0.000000 2.873793 4.741229 7.488075 11.394227 12.519836 5.306496 8.958348 2.205036 2.866118 1.102890 3.517791 4.268251 6.661282 7.661911 10.080909 11.415152 2.532748 3.210048 0.000000 4.346569 5.019917 8.176677 11.908238 13.138267 5.872100 9.528378 2.181697 3.516820 1.105040 2.752793 4.748386 7.164719 8.263706 10.708714 12.005929 2.535283 3.826471 1.787703 0.000000 3.699089 4.998190 7.030069 11.213632 12.175222 5.099215 8.694487 2.200267 2.831546 1.107406 2.822114 4.292309 6.517505 7.355275 9.722407 11.116615 3.110664 2.637103 1.789502 1.787123 0.000000 5.186670 4.057543 7.406971 10.589896 11.961136 5.074479 8.399322 2.186141 3.469947 2.744794 1.104794 4.036460 6.100241 7.276685 9.636237 10.808988 2.521676 3.809712 3.755486 2.490834 3.124984 0.000000 4.717799 3.962237 6.056954 9.704003 10.807022 4.090924 7.352601 2.213191 2.776334 2.827503 1.107304 3.434145 5.240661 6.147704 8.444835 9.721926 3.103724 2.619829 3.855796 3.137563 2.655293 1.785565 0.000000 4.730003 2.660560 5.929046 8.818142 10.246368 3.588318 6.691195 2.214178 2.771902 3.513272 1.102879 2.691008 4.426957 5.643766 7.964149 9.079691 2.499079 3.190527 4.381146 3.755552 3.852175 1.785193 1.799419 0.000000 3.533348 3.254986 2.158081 6.388695 7.224536 1.028326 3.796888 4.063406 2.643631 5.079759 4.360986 2.122271 2.111644 2.427884 4.768620 6.173200 4.599305 2.350190 5.363342 6.044240 4.984860 5.464612 4.217110 4.141744 0.000000 5.454240 2.843274 3.183753 4.729944 6.299205 2.120840 2.767424 5.147747 4.243364 6.594284 4.939604 2.812087 1.108259 2.188582 4.165951 5.085149 5.257071 4.487287 7.048242 7.289631 6.797066 5.867665 5.127722 4.100742 2.868728 0.000000 4.693753 2.783122 3.192447 4.702884 6.282215 2.118038 2.760307 5.307941 4.176688 6.671214 5.607820 2.755770 1.108634 2.191043 4.157626 5.067028 5.255555 4.585284 6.849675 7.479779 6.986012 6.568470 5.932187 4.941544 2.846889 1.774641 0.000000 7.134841 5.172937 3.242588 2.134427 3.823031 4.035168 1.022963 7.605758 6.455934 8.974473 7.563535 5.078710 2.629101 2.101087 2.139113 2.578606 7.693745 6.573302 9.274551 9.777551 9.112776 8.528210 7.661733 6.772752 4.380979 2.679061 2.658977 0.000000 8.163792 7.002859 2.809399 3.164300 2.760503 5.097480 2.128693 8.716829 7.433543 9.852588 8.558675 6.436624 4.219245 2.784884 1.107287 2.139180 9.139350 7.106754 10.213080 10.741249 9.662592 9.592381 8.277561 7.965110 4.852884 4.439165 4.774023 2.885707 0.000000 7.654504 6.964583 2.794887 3.161174 2.764066 5.076286 2.127756 8.787855 7.371128 9.876769 8.935978 6.392907 4.208310 2.774734 1.107406 2.139622 9.117434 7.140676 10.050500 10.843993 9.766190 10.011624 8.770652 8.406980 4.814884 4.771868 4.428047 2.882882 1.760834 0.000000 10.100686 8.119824 5.832809 0.994320 2.427394 7.112223 3.609150 10.668600 9.535953 12.053934 10.553512 8.144498 5.709336 4.975529 3.292188 1.982086 10.704540 9.630673 12.343033 12.841149 12.184578 11.474271 10.633559 9.694536 7.379479 5.621941 5.591841 3.081796 3.954811 3.951516 0.000000 0.8877990 0.1193693 0.1126233 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= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7875 NPrTT= 39426 LenC2= 6595 LenP2D= 21232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 2.87D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -774.382908387742 -774.153383360960 0.229525026782 -774.641173789962 -0.487790429003 -774.694053001377 -0.052879211414 -774.800951268345 -0.106898266968 -774.809847621073 -0.008896352728 -774.810952510542 -0.001104889469 -774.811107710055 -0.000155199513 -774.811117902425 -0.000010192370 -774.811119912495 -0.000002010070 -774.811120194123 -0.000000281628 -774.811120224057 -0.000000029934 -774.811120225131 -0.000000001074 -774.811120225286 -0.000000000154 -774.811120225264 0.000000000022 -774.811120225 15 7.630772131213e+02 -3.958880734816e+03 1.345334877470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782811. IVT= 130347 IEndB= 130347 NGot= 939524096 MDV= 771280134 LenX= 771280134 LenY= 771243212 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.17981016e-01 1.63467708e-01 9.51191597e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024752435 0.018690841 -0.014176489 -0.017405662 -0.037629854 0.055801795 0.012350393 -0.005946568 -0.068319263 0.012264790 -0.001624457 0.028440583 -0.041156254 -0.033022821 -0.046678714 -0.025503344 -0.008046167 0.010734566 0.000038325 -0.004100852 -0.008229323 0.002326875 0.005743860 0.004945295 -0.002716956 -0.018006673 0.000639343 0.009119024 0.000650234 0.001613764 -0.009771505 -0.005526105 0.009658175 0.004700564 0.049995167 -0.050407700 0.008717437 0.004036004 0.010441287 -0.022279503 0.008740395 0.064139222 -0.000053685 0.014725394 -0.011879144 0.025933902 0.024910899 0.025633867 -0.002651835 -0.002658678 -0.007027042 0.002756010 0.003245615 0.004261961 0.001106060 0.004353952 -0.000693846 0.001488783 -0.004888401 0.003400597 -0.003020541 -0.001724152 -0.006836404 0.006382083 -0.002454844 0.001780485 -0.000295961 -0.002534110 -0.008972565 0.000628880 0.000400947 -0.001028763 0.005391515 -0.001872539 0.003085516 0.002895001 0.002435373 -0.011094899 -0.001952945 -0.004978223 -0.002540221 0.003830177 0.000651923 0.002035358 0.000243580 -0.000445500 0.016289848 0.002597420 -0.006372551 -0.000975788 -0.000715062 0.003251891 -0.004041501 0.068319263 0.018427708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -774.842614330594 -774.842623827054 -0.000009496461 -774.842623851005 -0.000000023951 -774.842623859502 -0.000000008496 -774.842623883620 -0.000000024118 -774.842623884582 -0.000000000962 -774.842623884653 -0.000000000071 -774.842623884688 -0.000000000035 -774.842623884694 -0.000000000006 -774.842623885 9 7.624172642468e+02 -3.884446281073e+03 1.308269171044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782811. IVT= 130347 IEndB= 130347 NGot= 939524096 MDV= 771280134 LenX= 771280134 LenY= 771243212 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= 18336 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 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 -18.849338 -18.801189 -18.763913 -18.739356 -14.058191 -14.035911 -10.076432 -10.030671 -10.010469 -9.983233 -9.966963 -9.963081 -9.915629 -9.887959 -9.883197 -1.053284 -0.979190 -0.974631 -0.953546 -0.879242 -0.855332 -0.765790 -0.730638 -0.710313 -0.683164 -0.628257 -0.613904 -0.603920 -0.567907 -0.548228 -0.526832 -0.506690 -0.471985 -0.469743 -0.445600 -0.442544 -0.440669 -0.428458 -0.424056 -0.405769 -0.395989 -0.392087 -0.382890 -0.377392 -0.365989 -0.353230 -0.345756 -0.341271 -0.330692 -0.320112 -0.312492 -0.307597 -0.293328 -0.288815 -0.269497 -0.250516 -0.244106 -0.240872 -0.237583 -0.224566 -0.208519 -0.083967 -0.081856 -0.049859 -0.002079 0.002029 0.033160 0.041887 0.046115 0.060666 0.075807 0.086267 0.091377 0.095949 0.105674 0.114595 0.117765 0.131348 0.141025 0.149561 0.154892 0.156490 0.159283 0.163223 0.164275 0.170820 0.177199 0.189771 0.191776 0.202538 0.205363 0.216268 0.224402 0.235319 0.235573 0.258455 0.260648 0.265016 0.272009 0.282765 0.288929 0.296443 0.298157 0.319661 0.329168 0.340846 0.348182 0.355755 0.367266 0.370533 0.383565 0.386705 0.402863 0.408883 0.421075 0.441908 0.450497 0.454637 0.456798 0.465659 0.471565 0.482003 0.494073 0.501678 0.510555 0.516200 0.553489 0.557825 0.570129 0.573259 0.597031 0.606401 0.644470 0.677464 0.688142 0.698493 0.712114 0.755728 0.763813 0.777504 0.791105 0.801207 0.805742 0.825275 0.855627 0.867720 0.874676 0.892445 0.906733 0.919114 0.971908 0.982188 0.988191 1.031351 1.032880 1.047114 1.061424 1.078424 1.088951 1.090884 1.114918 1.142738 1.145796 1.161376 1.183545 1.222351 1.260683 1.327193 1.364900 1.414556 1.469170 1.552417 1.635545 1.648630 1.712310 6.839642 22.346272 22.397755 22.415042 22.534921 22.542307 22.580147 22.608667 22.641232 22.661558 31.464929 31.487244 41.407338 41.492072 41.523213 41.564364 29.116443 29.116916 29.117829 29.117505 22.045073 22.044857 15.957617 15.957606 15.957542 15.956973 15.958147 15.956704 15.959388 15.956913 15.956743 2.511656 2.419105 2.843375 2.442250 2.122038 2.180466 1.125624 1.657162 0.974077 1.595520 1.484045 1.369166 1.722080 1.783792 1.608700 1.442215 1.474809 1.405034 1.139941 2.371161 1.138105 1.603632 1.768781 1.481387 1.155849 1.471278 1.119782 1.289485 2.210096 2.141310 1.752852 1.818188 1.089619 1.334242 1.320598 2.356861 1.305304 1.198476 1.165122 2.472420 1.938061 1.238986 0.922342 1.919842 1.870194 2.277348 2.284327 1.570605 2.127521 1.851116 1.637391 0.807576 1.073547 0.637835 0.565123 1.396503 1.366590 1.290314 1.565880 1.263937 1.178277 1.758767 1.857638 1.116787 1.522126 1.348670 1.215686 1.557412 1.527743 1.384466 1.519211 1.081800 1.008156 1.682105 1.545500 1.228894 1.709854 1.505876 1.420807 1.673316 1.554743 1.564664 1.304384 1.675152 1.540998 1.674165 1.171615 1.739816 1.376047 1.435077 1.724922 1.843076 1.566655 1.976504 2.451483 1.548567 2.590823 2.029316 1.888738 1.443564 3.252044 1.985014 2.185929 1.631784 2.437208 2.109404 2.576335 2.416021 2.323591 2.148812 2.871544 1.849947 1.979225 2.810096 1.913209 2.411586 2.217076 2.408772 2.178073 2.602522 2.278915 2.329266 2.602004 2.576490 2.622004 2.886157 2.761213 2.711189 2.836349 2.850782 2.956096 3.022627 2.808651 2.874041 2.849674 3.022537 2.833157 3.039457 2.557493 2.882167 2.852351 2.729016 2.629741 2.830878 2.688768 2.816726 2.625412 2.674714 2.724038 2.686449 2.686697 2.812342 2.918388 2.923714 3.849285 3.569232 4.693388 5.141558 5.165051 5.189837 3.261912 57.405953 57.405967 57.403969 57.406442 57.386528 57.388208 57.390074 57.394987 57.370973 80.073568 80.073348 105.854126 105.843352 105.845590 105.844130 7.624172642468D+02 PT4860.600S 2018-04-17T13:26:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H 0.012422 -0.224907 -0.240400 -0.437687 -0.190137 -0.390996 -0.375344 0.018123 -0.662012 -0.724776 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-0.00630 0.00360 0.00669 0.00015 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 O 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 29 H 1S 2S 30 H 1S 2S 31 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 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 O 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21494 0.76797 1.33223 0.95307 1.35836 0.53508 0.21891 0.55087 0.03532 0.02455 0.03417 1.13252 0.85918 0.97252 0.86442 1.31393 1.03300 1.02915 0.45743 0.38391 0.21403 1.13252 0.85920 0.97134 0.86806 1.29292 1.04432 1.03975 0.45769 0.39761 0.22306 1.13234 0.85944 0.95102 0.88240 1.15937 1.26452 1.02835 0.39812 0.52133 0.25480 1.13256 0.85912 0.98077 0.85339 1.09861 1.01605 1.25530 0.23674 0.36039 0.41439 1.15915 0.83114 0.82631 0.70597 0.94953 1.16930 0.99926 0.07405 0.47010 0.17824 1.15912 0.83118 0.82354 0.70428 0.95573 1.17865 0.99057 0.08382 0.47181 0.18064 1.17435 0.81418 0.72804 0.53333 0.84482 0.84395 0.92093 0.02013 0.01333 0.12386 1.17459 0.81385 0.72743 0.81996 0.88991 0.69747 0.93172 0.15121 0.15704 0.24740 1.17425 0.81430 0.72373 0.70728 0.87675 0.93286 0.89666 0.15770 0.22998 0.17635 1.17426 0.81432 0.72442 0.70392 0.92764 0.85190 0.92312 0.23208 0.13416 0.21901 1.17454 0.81412 0.78730 0.23242 0.87679 0.74298 0.86387 0.02542 0.16895 0.00658 1.17423 0.81425 0.72926 0.66895 0.79718 0.96880 0.90429 0.07040 0.21309 0.11566 1.17453 0.81415 0.78915 0.24789 0.87717 0.73514 0.87103 0.05709 0.16479 0.03885 1.17423 0.81430 0.73721 0.63442 0.79299 0.98095 0.89975 0.02282 0.21718 0.11201 1.17468 0.81397 0.81068 0.23823 0.91398 0.71743 0.79131 0.09973 0.17067 0.08402 0.51065 0.22516 0.51132 0.20350 0.50899 0.24915 0.51063 0.27344 0.51010 0.28556 0.50985 0.26823 0.50965 0.28895 0.51048 0.23546 0.47740 0.16333 0.50599 0.23067 0.50482 0.22711 0.48262 0.15195 0.50162 0.21420 0.50130 0.21272 0.46701 0.13315 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H -0.025466 -0.260100 -0.286482 -0.451687 -0.207313 -0.363045 -0.379335 -0.016910 -0.610580 -0.689877 -0.704820 0.307036 -0.456106 0.230218 -0.385853 0.185317 0.264190 0.285184 0.241866 0.215929 0.204337 0.221919 0.201398 0.254060 0.359271 0.263345 0.268062 0.365430 0.284184 0.285986 0.399842 0.00000 -1.32037347e+00 -7.74779502e-01 5.08714556e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3561 -1.9693 1.2930 4.1004 -101.7827 -105.4628 -110.8458 -7.0317 -20.3138 4.3428 4.2477 0.5676 -4.8154 -7.0317 -20.3138 4.3428 -25.8781 -86.4970 76.3173 -28.9132 -74.6343 116.4499 -50.3925 -31.8815 27.0746 -10.3898 -9592.5551 -902.4417 -615.5342 431.5432 -574.7541 400.4953 81.2049 2.1950 110.8300 -1669.4523 -1525.5516 -250.5908 130.2674 30.7371 116.2621 0 -774.8426239 2.969E-9 1.078E-5 3.1580829,0.4220302,-3.5801131,-5.2279018,-15.1027941,3.2287859 C01 [X(C9H15Br1N2O4)] -1.3203735 -0.7747795 0.5087146 @ -0.000005680 0.000001476 0.000000928 -0.000004947 0.000007765 -0.000050059 0.000002107 -0.000000656 0.000004391 -0.000010377 -0.000001986 -0.000006420 -0.000006638 -0.000005726 0.000001441 -0.000014088 0.000012958 -0.000013170 -0.000007683 0.000002700 0.000003913 -0.000004083 -0.000005241 0.000004575 0.000006713 -0.000008057 -0.000020905 0.000001556 0.000006483 0.000001237 0.000004964 0.000007342 0.000003487 -0.000007053 0.000004914 0.000068657 0.000011790 0.000010215 0.000006921 0.000011170 -0.000013480 -0.000015903 0.000005274 -0.000004742 -0.000008885 0.000005632 -0.000009474 0.000008763 0.000000783 0.000005895 -0.000000293 -0.000000133 0.000002066 0.000001473 -0.000001470 0.000003798 0.000000057 0.000001076 0.000004696 -0.000000887 0.000001191 0.000003041 0.000000699 0.000002745 0.000004626 0.000000985 0.000003114 0.000000787 0.000002142 0.000004663 0.000004231 0.000000589 0.000008871 -0.000008473 0.000005540 -0.000002652 -0.000004754 -0.000001377 -0.000006149 -0.000001815 -0.000000760 0.000002301 -0.000000189 -0.000002523 -0.000000535 -0.000007870 0.000000882 0.000001659 -0.000006783 0.000001965 -0.000004122 -0.000003747 0.000002536 280.01129999999984 AuxInfo=1/0/N:10,11,13,15,8,14,16,9,12,1,7,6,3,4,5,2/E:(1,2)/CRV:6.3,7.3,9.3,13.1,15.1,16.1/rA:31BrO1O1OO1NNCCCCC3CC3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s8;s2s6s9;s6;s3s7s13;s7;s4s5s15;s8;s9;s10;s10;s10;s11;s11;s11;s6;s13;s13;s7;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000294507 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H15BrN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.01129999999984 0 1 AuxInfo=1/0/N:10,11,13,15,8,14,16,9,12,1,7,6,3,4,5,2/E:(1,2)/CRV:6.3,7.3,9.3,13.1,15.1,16.1/rA:31BrO1O1OO1NNCCCCC3CC3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s8;s2s6s9;s6;s3s7s13;s7;s4s5s15;s8;s9;s10;s10;s10;s11;s11;s11;s6;s13;s13;s7;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10587.inp" -scrdir="/scratch/" chk=000294507-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 000294507 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 79 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000079 0.000032 0.051391 0.018627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.627433e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1038.9172378949 191 439 191 61 61 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.01129999999984 AuxInfo=1/0/N:10,11,13,15,8,14,16,9,12,1,7,6,3,4,5,2/E:(1,2)/CRV:6.3,7.3,9.3,13.1,15.1,16.1/rA:31BrO1O1OO1NNCCCCC3CC3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s8;s2s6s9;s6;s3s7s13;s7;s4s5s15;s8;s9;s10;s10;s10;s11;s11;s11;s6;s13;s13;s7;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.596797 0.000000 5.423947 4.909460 0.000000 9.163019 7.257517 4.852415 0.000000 10.209621 8.887487 5.230492 2.328750 0.000000 3.523149 2.317605 2.674914 6.144291 7.299471 0.000000 6.785004 5.241756 2.319747 2.614879 3.672022 3.679852 0.000000 3.002945 2.930518 6.198145 9.738353 11.025440 3.745613 7.387488 0.000000 2.069828 2.469747 4.799960 8.579049 9.727706 2.456970 6.132335 1.537889 0.000000 3.342559 4.423721 7.216267 11.103837 12.248074 4.990520 8.665216 1.543619 2.568916 0.000000 4.401008 3.265388 6.313118 9.645076 10.948651 4.001469 7.378346 1.556505 2.507291 2.543341 0.000000 2.878447 1.270595 4.042527 7.212376 8.559662 1.375203 4.896786 2.572551 1.538014 3.947816 3.036084 0.000000 4.722754 2.814263 2.458916 4.760450 6.135305 1.457862 2.463970 4.994698 3.832603 6.346447 5.087120 2.468039 0.000000 5.558767 4.308272 1.272248 3.981518 4.885084 2.422293 1.372618 6.155052 4.845566 7.368317 6.217219 3.733725 1.537266 0.000000 7.842722 6.649201 2.808098 2.422061 2.456508 4.886370 1.464512 8.614299 7.293159 9.803731 8.594162 6.187901 3.840111 2.464485 0.000000 9.137583 7.662796 4.306758 1.405053 1.244627 6.158537 2.488078 9.872407 8.604300 11.135283 9.804800 7.382797 4.936848 3.775021 1.518053 0.000000 3.164920 2.632427 6.692392 9.812537 11.278511 4.081075 7.607720 1.106077 2.144094 2.183893 2.171231 2.737239 5.149938 6.468555 8.921870 10.086550 0.000000 2.544998 3.344354 4.428786 8.649226 9.562007 2.577116 6.095834 2.198926 1.105021 2.824539 2.806042 2.204741 4.030162 4.742525 7.106014 8.505713 3.082875 0.000000 2.873793 4.741231 7.488075 11.394227 12.519836 5.306496 8.958349 2.205037 2.866119 1.102890 3.517792 4.268252 6.661283 7.661912 10.080909 11.415153 2.532748 3.210049 0.000000 4.346569 5.019917 8.176677 11.908237 13.138267 5.872100 9.528378 2.181697 3.516820 1.105039 2.752792 4.748385 7.164719 8.263706 10.708714 12.005928 2.535284 3.826471 1.787703 0.000000 3.699089 4.998191 7.030069 11.213632 12.175222 5.099215 8.694487 2.200268 2.831546 1.107406 2.822115 4.292309 6.517506 7.355276 9.722407 11.116615 3.110665 2.637103 1.789502 1.787123 0.000000 5.186669 4.057543 7.406971 10.589896 11.961136 5.074479 8.399323 2.186141 3.469947 2.744794 1.104794 4.036460 6.100242 7.276685 9.636237 10.808987 2.521676 3.809712 3.755487 2.490834 3.124984 0.000000 4.717799 3.962238 6.056954 9.704003 10.807022 4.090924 7.352602 2.213191 2.776334 2.827502 1.107305 3.434145 5.240661 6.147705 8.444835 9.721926 3.103725 2.619829 3.855796 3.137563 2.655292 1.785565 0.000000 4.730002 2.660560 5.929045 8.818142 10.246368 3.588318 6.691196 2.214177 2.771902 3.513271 1.102879 2.691008 4.426958 5.643766 7.964149 9.079691 2.499079 3.190527 4.381146 3.755552 3.852175 1.785193 1.799420 0.000000 3.533348 3.254987 2.158081 6.388695 7.224536 1.028326 3.796888 4.063406 2.643630 5.079758 4.360987 2.122271 2.111644 2.427884 4.768620 6.173200 4.599305 2.350190 5.363342 6.044239 4.984860 5.464612 4.217110 4.141744 0.000000 5.454240 2.843274 3.183752 4.729944 6.299205 2.120840 2.767424 5.147747 4.243365 6.594284 4.939605 2.812088 1.108259 2.188582 4.165951 5.085149 5.257071 4.487287 7.048243 7.289631 6.797066 5.867665 5.127723 4.100743 2.868729 0.000000 4.693753 2.783122 3.192446 4.702884 6.282215 2.118038 2.760306 5.307941 4.176688 6.671214 5.607820 2.755770 1.108633 2.191043 4.157625 5.067028 5.255555 4.585283 6.849675 7.479779 6.986013 6.568470 5.932188 4.941544 2.846889 1.774640 0.000000 7.134841 5.172937 3.242588 2.134427 3.823031 4.035168 1.022963 7.605758 6.455934 8.974473 7.563535 5.078710 2.629101 2.101087 2.139112 2.578606 7.693745 6.573301 9.274551 9.777551 9.112777 8.528211 7.661734 6.772752 4.380979 2.679061 2.658976 0.000000 8.163792 7.002858 2.809399 3.164299 2.760503 5.097480 2.128692 8.716828 7.433543 9.852588 8.558675 6.436624 4.219244 2.784883 1.107287 2.139180 9.139350 7.106753 10.213081 10.741249 9.662592 9.592380 8.277561 7.965109 4.852884 4.439165 4.774022 2.885707 0.000000 7.654504 6.964583 2.794888 3.161175 2.764066 5.076286 2.127756 8.787854 7.371128 9.876769 8.935978 6.392908 4.208310 2.774733 1.107407 2.139623 9.117434 7.140676 10.050500 10.843993 9.766190 10.011624 8.770652 8.406980 4.814884 4.771868 4.428047 2.882883 1.760835 0.000000 10.100685 8.119823 5.832809 0.994320 2.427394 7.112222 3.609149 10.668599 9.535953 12.053934 10.553512 8.144497 5.709335 4.975528 3.292188 1.982085 10.704539 9.630672 12.343033 12.841149 12.184578 11.474271 10.633559 9.694536 7.379479 5.621940 5.591840 3.081796 3.954810 3.951516 0.000000 C9H15BrN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.01129999999984 AuxInfo=1/0/N:10,11,13,15,8,14,16,9,12,1,7,6,3,4,5,2/E:(1,2)/CRV:6.3,7.3,9.3,13.1,15.1,16.1/rA:31BrO1O1OO1NNCCCCC3CC3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s8;s2s6s9;s6;s3s7s13;s7;s4s5s15;s8;s9;s10;s10;s10;s11;s11;s11;s6;s13;s13;s7;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8877991 0.1193693 0.1126233 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= 7875 NPrTT= 39426 LenC2= 6595 LenP2D= 21232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 2.87D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 181 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -774.405802192975 -773.794991433998 0.610810758976 -774.414463568174 -0.619472134176 -774.790293229317 -0.375829661143 -774.783654020855 0.006639208463 -774.829391595515 -0.045737574660 -774.841871010107 -0.012479414592 -774.842563039265 -0.000692029158 -774.842599972555 -0.000036933290 -774.842624697578 -0.000024725023 -774.842626592205 -0.000001894627 -774.842626924998 -0.000000332793 -774.842626953673 -0.000000028675 -774.842626955927 -0.000000002254 -774.842626956151 -0.000000000225 -774.842626956182 -0.000000000031 -774.842626956 16 7.624171429353e+02 -3.884445931262e+03 1.308268923475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783127. IVT= 130663 IEndB= 130663 NGot= 939524096 MDV= 771279818 LenX= 771279818 LenY= 771242896 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523591 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171661773. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 95 vectors produced by pass 0 Test12= 8.26D-15 1.04D-09 XBig12= 1.84D+02 5.22D+00. AX will form 95 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.26D-15 1.04D-09 XBig12= 7.77D+01 3.35D+00. 93 vectors produced by pass 2 Test12= 8.26D-15 1.04D-09 XBig12= 1.96D-01 1.12D-01. 93 vectors produced by pass 3 Test12= 8.26D-15 1.04D-09 XBig12= 1.48D-04 1.54D-03. 62 vectors produced by pass 4 Test12= 8.26D-15 1.04D-09 XBig12= 1.64D-08 1.65D-05. 5 vectors produced by pass 5 Test12= 8.26D-15 1.04D-09 XBig12= 1.61D-12 1.06D-07. 1 vectors produced by pass 6 Test12= 8.26D-15 1.04D-09 XBig12= 4.37D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 442 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.350 -0.309 130.335 2.061 -6.365 114.025 244.916 -3.221 228.863 -9.177 -32.465 230.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1539.700S 2018-04-17T13:33:19.000+02:00 -18.84934 -18.80119 -18.76391 -18.73936 -14.05818 -14.03592 -10.07643 -10.03066 -10.01047 -9.98323 -9.96697 -9.96308 -9.91564 -9.88797 -9.88321 -1.05329 -0.97919 -0.97463 -0.95355 -0.87924 -0.85533 -0.76580 -0.73064 -0.71033 -0.68317 -0.62826 -0.61391 -0.60392 -0.56790 -0.54823 -0.52683 -0.50669 -0.47199 -0.46974 -0.44560 -0.44254 -0.44067 -0.42846 -0.42406 -0.40577 -0.39599 -0.39210 -0.38289 -0.37739 -0.36599 -0.35323 -0.34576 -0.34127 -0.33070 -0.32012 -0.31249 -0.30760 -0.29333 -0.28882 -0.26950 -0.25051 -0.24413 -0.24089 -0.23759 -0.22457 -0.20852 -0.08397 -0.08186 -0.04985 -0.00208 0.00203 0.03319 0.04192 0.04612 0.06066 0.07581 0.08626 0.09138 0.09595 0.10566 0.11459 0.11777 0.13135 0.14102 0.14956 0.15488 0.15648 0.15927 0.16323 0.16427 0.17082 0.17719 0.18977 0.19178 0.20254 0.20536 0.21626 0.22441 0.23532 0.23557 0.25845 0.26064 0.26500 0.27200 0.28276 0.28894 0.29643 0.29816 0.31964 0.32915 0.34083 0.34817 0.35577 0.36728 0.37054 0.38357 0.38669 0.40287 0.40888 0.42107 0.44190 0.45048 0.45463 0.45678 0.46565 0.47157 0.48198 0.49408 0.50169 0.51058 0.51619 0.55349 0.55787 0.57013 0.57329 0.59704 0.60641 0.64447 0.67743 0.68816 0.69851 0.71211 0.75573 0.76381 0.77749 0.79111 0.80121 0.80574 0.82526 0.85563 0.86771 0.87467 0.89244 0.90673 0.91912 0.97190 0.98219 0.98818 1.03136 1.03288 1.04711 1.06142 1.07843 1.08895 1.09088 1.11492 1.14274 1.14580 1.16138 1.18355 1.22237 1.26069 1.32719 1.36491 1.41456 1.46915 1.55241 1.63553 1.64863 1.71232 6.83961 22.34627 22.39776 22.41504 22.53491 22.54231 22.58015 22.60866 22.64122 22.66155 31.46494 31.48724 41.40734 41.49207 41.52322 41.56436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H -0.025530 -0.260099 -0.286529 -0.451659 -0.207290 -0.362985 -0.379384 -0.016915 -0.610526 -0.689847 -0.704863 0.306956 -0.456188 0.230427 -0.385876 0.185246 0.264163 0.285195 0.241869 0.215936 0.204351 0.221937 0.201425 0.254047 0.359276 0.263345 0.268074 0.365410 0.284197 0.285991 0.399846 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 O N N C C C C C C C C C -0.025530 -0.260099 -0.286529 -0.051813 -0.207290 -0.003709 -0.013975 0.247248 -0.325331 -0.027692 -0.027453 0.306956 0.075231 0.230427 0.184313 0.185246 0.00000 -1.29133422e+00 9.60160440e-01 -1.14446718e-01 1.82349523e+02 -3.08926167e-01 1.30334999e+02 2.06127793e+00 -6.36458093e+00 1.14024549e+02 -5.9881 0.0004 0.0004 0.0007 1.2648 4.1016 14.6724 20.1596 40.2067 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1775 19.4270 40.1978 42.9484 50.6277 66.2197 78.3613 98.7455 120.1336 141.9580 175.0637 194.0388 209.7364 214.4004 216.6344 239.0332 272.0294 296.5623 310.8572 359.1782 404.5531 452.3175 490.0298 542.4127 544.4038 556.1488 584.1922 616.3330 645.4059 649.7183 670.3584 735.3213 744.4630 817.2145 842.3567 911.3532 922.9871 945.7408 958.4177 977.2812 980.2385 988.2445 1070.0102 1077.7923 1103.1800 1113.1687 1135.8650 1163.4633 1190.8580 1201.4727 1212.5181 1215.2030 1228.7514 1271.2131 1299.8327 1301.7482 1317.3727 1343.6929 1357.8314 1374.7121 1394.5478 1458.9898 1462.6709 1470.0931 1471.7641 1472.6168 1478.8226 1492.0013 1501.5057 1599.6988 1625.5994 1689.5776 2974.0933 2975.9368 2978.8555 2996.0590 3015.4530 3022.0190 3035.4605 3045.5776 3066.8916 3077.0715 3093.8491 3096.8157 3458.2994 3537.0739 3539.7824 7.0220 5.8350 7.2038 5.5218 5.0812 2.9053 5.0402 6.9043 5.0301 4.1672 2.5488 1.3671 1.6220 3.0941 4.4167 2.1839 4.3663 6.4414 4.5616 3.2544 2.4791 3.9358 1.8421 4.1190 4.6032 2.7112 5.5526 1.1503 5.4257 1.4696 1.2279 4.6791 5.3321 4.5149 2.5689 3.2461 1.2184 3.0196 1.4204 2.0274 2.9106 2.1264 3.3522 1.9956 1.5871 2.6552 2.0999 1.8894 1.9946 1.1065 1.6404 1.0818 1.6690 1.4355 1.3608 2.2646 1.5346 1.6855 1.5909 1.2074 1.2081 1.0795 1.0629 1.7753 1.0986 1.2042 1.0594 1.0523 2.2384 9.3562 6.3751 9.3615 1.0587 1.0369 1.0377 1.0602 1.1013 1.0833 1.0998 1.0876 1.0985 1.0972 1.0993 1.0991 1.0781 1.0651 1.0780 0.0008 0.0013 0.0069 0.0060 0.0077 0.0075 0.0182 0.0397 0.0428 0.0495 0.0460 0.0303 0.0420 0.0838 0.1221 0.0735 0.1904 0.3338 0.2597 0.2474 0.2391 0.4744 0.2606 0.7140 0.8038 0.4941 1.1165 0.2575 1.3316 0.3655 0.3251 1.4906 1.7411 1.7765 1.0740 1.5885 0.6116 1.5913 0.7687 1.1409 1.6478 1.2235 2.2613 1.3658 1.1380 1.9385 1.5962 1.5068 1.6666 0.9411 1.4210 0.9412 1.4847 1.3667 1.3547 2.2609 1.5691 1.7930 1.7281 1.3444 1.3843 1.3539 1.3398 2.2606 1.4020 1.5386 1.3651 1.3801 2.9733 14.1066 9.9258 15.7454 5.5175 5.4104 5.4251 5.6072 5.8999 5.8289 5.9705 5.9435 6.0877 6.1209 6.1998 6.2106 7.5966 7.8511 7.9581 0.0836 0.6028 5.7784 3.2807 0.2897 0.3060 5.3679 2.3163 4.0107 0.8998 6.2093 4.0113 14.2669 2.2454 4.8965 10.7099 5.0378 10.4823 3.6054 2.8623 2.5624 17.9020 48.3391 41.2472 22.8764 0.1322 43.2239 24.3436 11.0405 214.5486 85.0433 18.7690 3.8011 19.9224 1.8596 18.2282 10.3883 62.1661 4.1145 0.7407 7.3524 0.6869 1.4950 243.9824 11.7177 2.8192 9.2443 10.6278 12.4447 0.1645 1.7052 0.0321 19.6657 10.6806 1.4899 47.9308 11.0398 17.6882 2.8436 17.6645 22.6233 15.3261 12.2174 339.0266 127.5493 233.3291 21.3033 34.9542 175.7048 243.6538 100.2500 263.0624 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