Gaussian 09 GINC-KIMIK2029 CBGUSER 000270399 EM64L-G09RevD.01 17-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 320.07339999999976 0 1 AuxInfo=1/0/N:13,20,18,19,16,17,8,9,11,12,6,5,14,10,7,15,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33BrOO1O1C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s3s5s6;s5;s5;s2;s8s10;s9s10;s6;;s2s4s14;s14;s14;s16;s17;s18s19;s6;s8;s9;s11;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3552.inp" -scrdir="/scratch/" chk=000270399.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 000270399 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 6 10 15 7 15 7 8 9 7 13 21 11 22 12 23 11 12 24 25 26 27 28 15 16 17 18 29 19 30 20 31 20 32 33 1.9806 1.3903 1.4041 1.2111 1.2025 1.4877 1.4062 1.4075 1.5346 1.5116 1.1128 1.3908 1.0923 1.3947 1.0964 1.4081 1.397 1.088 1.0939 1.0976 1.1041 1.0997 1.4789 1.4062 1.4033 1.3955 1.0937 1.3968 1.0934 1.4 1.0898 1.3991 1.0896 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 7 7 8 1 1 1 7 7 13 3 3 5 5 5 11 5 5 12 2 2 11 8 8 10 9 9 10 6 6 6 26 26 27 15 15 16 2 2 4 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 8 9 9 7 13 21 13 21 21 5 6 6 11 22 22 12 23 23 11 12 12 10 24 24 10 25 25 26 27 28 27 28 28 16 17 17 4 14 14 18 29 29 19 30 30 20 31 31 20 32 32 19 33 33 124.4586 123.3757 117.0885 119.5272 105.9511 110.4165 105.7679 111.7133 111.8939 110.8186 121.7974 120.4699 117.7006 120.5023 120.7106 118.7837 121.0653 119.103 119.8313 111.9296 125.6949 122.3672 118.5248 121.6262 119.848 118.005 120.6562 121.3388 112.3753 111.4814 111.1565 107.4162 107.6623 106.4595 117.5997 122.0541 120.3459 122.1431 108.5283 129.3273 119.6358 119.7088 120.6554 119.6193 119.7665 120.6143 120.032 119.9129 120.055 120.0752 119.8813 120.0435 120.2918 119.8297 119.8786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 15 15 10 10 8 8 9 9 7 7 9 9 7 7 8 8 1 1 13 13 21 21 1 1 1 7 7 7 21 21 21 5 5 22 22 5 5 23 23 2 2 12 12 2 2 11 11 16 16 17 17 15 15 17 17 15 15 16 16 14 14 29 29 14 14 30 30 16 16 31 31 17 17 32 32 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 15 15 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 12 4 14 3 6 3 6 11 22 11 22 12 23 12 23 3 5 3 5 3 5 26 27 28 26 27 28 26 27 28 10 24 10 24 10 25 10 25 8 24 8 24 9 25 9 25 2 4 2 4 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 -174.3698 6.6597 1.5244 -178.8473 -162.3946 19.6576 16.5315 -161.4163 179.7261 0.3998 0.8249 -178.5014 179.9123 -0.2857 -1.1184 178.6837 94.1612 -87.8626 -26.1264 151.8499 -151.0387 26.9376 55.0713 -65.5824 175.811 172.7077 52.054 -66.5526 -61.7842 177.5621 58.9555 -0.1625 -179.8112 179.1766 -0.4722 0.724 -179.37 -179.0766 0.8294 -179.2449 0.4103 -0.2348 179.4204 178.8259 -1.0795 -0.0434 -179.9488 -176.566 3.0271 3.6108 -176.7961 -179.8815 0.0697 -0.0551 179.8961 179.8562 -0.1191 0.0378 -179.9376 0.0357 179.9981 -179.915 0.0473 -0.0011 -179.9727 179.974 0.0024 0.0006 179.9754 -179.9617 0.0131 -0.0181 -179.9928 179.9534 -0.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 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= 10585 NPrTT= 54072 LenC2= 8738 LenP2D= 27978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 5.81D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00588 0.00902 0.01056 0.01642 0.01729 0.01739 0.01828 0.01990 0.02026 0.02033 0.02066 0.02073 0.02075 0.02087 0.02093 0.02094 0.02105 0.02109 0.02117 0.02123 0.02139 0.02145 0.02158 0.03516 0.04225 0.05619 0.05924 0.05954 0.06160 0.10786 0.13636 0.15220 0.15882 0.15977 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16015 0.16032 0.16097 0.19122 0.21914 0.21985 0.22002 0.22188 0.22988 0.23552 0.23824 0.24171 0.24953 0.24993 0.25022 0.25160 0.26204 0.27722 0.29380 0.31109 0.32461 0.33044 0.33591 0.33777 0.33940 0.34089 0.34167 0.34386 0.34428 0.34714 0.34738 0.34846 0.34871 0.35027 0.35079 0.40192 0.41196 0.41457 0.41780 0.43075 0.44622 0.44708 0.45117 0.45407 0.45735 0.45837 0.46180 0.46598 0.48624 0.63328 0.81687 1.01149 RFO step: Lambda=-4.02324962D-08. 1 2 0.00080021 0.00000053 0.00000022 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.90903 2.68022 2.68535 2.39269 2.36309 2.82673 2.68979 2.68612 2.91437 2.87981 2.08163 2.65325 2.06741 2.65839 2.06906 2.67557 2.68122 2.06675 2.05912 2.08263 2.08046 2.09272 2.81166 2.68510 2.68384 2.66204 2.06913 2.66510 2.06520 2.67558 2.06932 2.67465 2.06953 2.07054 2.18590 2.15511 2.05882 2.06923 1.85605 1.90471 1.78748 1.98574 1.95518 1.96007 2.11790 2.07692 2.08786 2.10193 2.11036 2.07050 2.12735 2.05897 2.09686 1.97227 2.19892 2.11184 2.09190 2.11726 2.07401 2.06411 2.11289 2.10618 1.93527 1.93356 1.90442 1.91483 1.89715 1.87730 2.04851 2.14189 2.09279 2.16226 1.92976 2.19116 2.09488 2.07174 2.11657 2.09083 2.08395 2.10841 2.09456 2.09292 2.09571 2.09778 2.09129 2.09412 2.09554 2.09391 2.09374 -3.05629 0.10431 0.02379 -3.12006 -3.10509 0.07106 0.04332 -3.06372 -3.13417 0.03770 0.00057 -3.11075 3.13030 -0.01012 -0.00482 3.13794 1.79064 -1.38469 -0.30653 2.80133 -2.55315 0.55470 0.98618 -1.14433 3.07524 3.05568 0.92517 -1.13844 -0.98337 -3.11388 1.10569 0.00354 -3.13119 3.11554 -0.01919 0.00476 -3.13196 -3.13803 0.00844 -3.12726 0.00764 -0.00361 3.13129 3.12068 -0.02576 -0.00050 3.13624 -3.12305 0.01624 0.02197 -3.12192 -3.13890 0.00244 -0.00064 3.14070 3.13794 -0.00130 -0.00014 -3.13938 0.00076 -3.14138 -3.14058 0.00047 0.00080 -3.13996 3.14001 -0.00075 -0.00010 3.14088 -3.14115 -0.00016 -0.00069 3.14152 3.14007 -0.00091 -0.00002 0.00002 0.00005 0.00000 0.00006 -0.00002 -0.00003 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 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0.00001 0.00002 -0.00006 0.00001 -0.00007 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00006 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00014 0.00003 0.00007 0.00001 0.00006 -0.00004 -0.00007 0.00000 0.00001 0.00010 0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00006 0.00002 0.00001 -0.00001 0.00000 -0.00005 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00004 -0.00008 0.00004 0.00004 0.00020 0.00000 -0.00004 0.00002 -0.00025 0.00009 0.00005 0.00002 -0.00007 -0.00005 0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00006 -0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00007 -0.00003 -0.00003 0.00000 0.00011 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00010 0.00027 0.00016 -0.00135 -0.00139 -0.00119 -0.00122 0.00027 -0.00007 0.00010 -0.00023 -0.00008 -0.00009 0.00008 0.00006 0.00111 0.00115 0.00097 0.00101 0.00106 0.00109 0.00097 0.00104 0.00104 0.00123 0.00130 0.00130 0.00097 0.00104 0.00105 -0.00018 -0.00019 0.00015 0.00014 -0.00017 0.00001 -0.00016 0.00002 0.00013 0.00014 0.00008 0.00009 0.00003 -0.00014 0.00009 -0.00008 0.00016 0.00004 0.00016 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00006 0.00000 -0.00007 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00005 0.00007 -0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 3.90888 2.68025 2.68542 2.39270 2.36316 2.82669 2.68973 2.68612 2.91439 2.87991 2.08164 2.65323 2.06741 2.65838 2.06904 2.67550 2.68124 2.06676 2.05911 2.08263 2.08041 2.09270 2.81170 2.68508 2.68382 2.66203 2.06912 2.66508 2.06519 2.67555 2.06931 2.67462 2.06953 2.07053 2.18594 2.15503 2.05886 2.06927 1.85625 1.90471 1.78744 1.98575 1.95493 1.96016 2.11795 2.07694 2.08779 2.10189 2.11038 2.07054 2.12734 2.05899 2.09685 1.97228 2.19893 2.11181 2.09195 2.11722 2.07399 2.06409 2.11289 2.10619 1.93520 1.93353 1.90439 1.91483 1.89726 1.87732 2.04848 2.14191 2.09279 2.16225 1.92980 2.19113 2.09487 2.07174 2.11657 2.09082 2.08396 2.10841 2.09457 2.09291 2.09571 2.09779 2.09128 2.09411 2.09553 2.09392 2.09373 -3.05624 0.10441 0.02407 -3.11990 -3.10644 0.06967 0.04213 -3.06494 -3.13390 0.03763 0.00067 -3.11098 3.13022 -0.01022 -0.00475 3.13800 1.79176 -1.38354 -0.30556 2.80233 -2.55210 0.55579 0.98714 -1.14330 3.07628 3.05691 0.92647 -1.13713 -0.98240 -3.11284 1.10674 0.00336 -3.13138 3.11569 -0.01905 0.00459 -3.13195 -3.13818 0.00846 -3.12713 0.00778 -0.00353 3.13138 3.12072 -0.02591 -0.00041 3.13616 -3.12289 0.01628 0.02213 -3.12189 -3.13890 0.00244 -0.00063 3.14071 3.13795 -0.00136 -0.00014 -3.13945 0.00075 -3.14136 -3.14058 0.00049 0.00078 -3.13996 3.14006 -0.00069 -0.00011 3.14088 -3.14118 -0.00019 -0.00066 3.14153 3.14008 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.004024 0.000800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.736062e-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 R31 R32 R33 R34 1 2 2 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 6 10 15 7 15 7 8 9 7 13 21 11 22 12 23 11 12 24 25 26 27 28 15 16 17 18 29 19 30 20 31 20 32 33 2.0686 1.4183 1.421 1.2662 1.2505 1.4958 1.4234 1.4214 1.5422 1.5239 1.1015 1.404 1.094 1.4068 1.0949 1.4158 1.4188 1.0937 1.0896 1.1021 1.1009 1.1074 1.4879 1.4209 1.4202 1.4087 1.0949 1.4103 1.0929 1.4159 1.095 1.4154 1.0951 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 7 7 8 1 1 1 7 7 13 3 3 5 5 5 11 5 5 12 2 2 11 8 8 10 9 9 10 6 6 6 26 26 27 15 15 16 2 2 4 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 8 9 9 7 13 21 13 21 21 5 6 6 11 22 22 12 23 23 11 12 12 10 24 24 10 25 25 26 27 28 27 28 28 16 17 17 4 14 14 18 29 29 19 30 30 20 31 31 20 32 32 19 33 33 125.2431 123.4787 117.9618 118.5584 106.3438 109.1321 102.4151 113.7745 112.0235 112.3037 121.3466 118.9989 119.6255 120.4319 120.9149 118.6311 121.888 117.9705 120.1414 113.003 125.9888 120.9992 119.8569 121.3098 118.8321 118.2646 121.0597 120.6751 110.8828 110.785 109.1151 109.7117 108.6986 107.5611 117.3707 122.7212 119.9078 123.8885 110.5671 125.5443 120.0277 118.7019 121.2704 119.7955 119.4016 120.8028 120.0095 119.9153 120.0752 120.1938 119.8222 119.984 120.0657 119.972 119.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 15 15 10 10 8 8 9 9 7 7 9 9 7 7 8 8 1 1 13 13 21 21 1 1 1 7 7 7 21 21 21 5 5 22 22 5 5 23 23 2 2 12 12 2 2 11 11 16 16 17 17 15 15 17 17 15 15 16 16 14 14 29 29 14 14 30 30 16 16 31 31 17 17 32 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 15 15 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 12 4 14 3 6 3 6 11 22 11 22 12 23 12 23 3 5 3 5 3 5 26 27 28 26 27 28 26 27 28 10 24 10 24 10 25 10 25 8 24 8 24 9 25 9 25 2 4 2 4 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 -175.1126 5.9764 1.3633 -178.766 -177.9085 4.0712 2.4821 -175.5382 -179.5746 2.16 0.0327 -178.2328 179.3528 -0.5801 -0.2763 179.7908 102.5964 -79.3368 -17.5628 160.5041 -146.2849 31.782 56.5037 -65.5654 176.1984 175.0777 53.0085 -65.2277 -56.343 -178.4122 63.3516 0.203 -179.4038 178.5075 -1.0993 0.2729 -179.4481 -179.7957 0.4834 -179.1788 0.4377 -0.2068 179.4097 178.8019 -1.4761 -0.0287 179.6934 -178.9376 0.9304 1.259 -178.8729 -179.8459 0.1399 -0.0367 179.9491 179.7905 -0.0746 -0.0081 -179.8732 0.0435 -179.9877 -179.9419 0.0269 0.046 -179.9064 179.9091 -0.0432 -0.0057 179.9594 -179.9744 -0.0094 -0.0393 179.9956 179.913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.07339999999976 AuxInfo=1/0/N:13,20,18,19,16,17,8,9,11,12,6,5,14,10,7,15,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33BrOO1O1C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s3s5s6;s5;s5;s2;s8s10;s9s10;s6;;s2s4s14;s14;s14;s16;s17;s18s19;s6;s8;s9;s11;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.093771 0.000000 3.501052 6.356247 0.000000 8.556146 2.283401 6.897930 0.000000 3.584682 4.160244 2.361937 5.168566 0.000000 1.980638 6.521693 2.388884 7.710853 2.586636 0.000000 2.819316 5.647699 1.211124 6.533801 1.487673 1.534604 0.000000 3.588793 3.608932 3.626253 5.189242 1.406234 3.011393 2.548021 0.000000 4.885358 3.710629 2.794918 4.125627 1.407463 3.836739 2.470031 2.430907 0.000000 5.880249 1.390319 4.974450 2.833537 2.777133 5.200175 4.263086 2.405747 2.393016 0.000000 4.874846 2.319070 4.778592 4.204671 2.428434 4.391655 3.813807 1.390814 2.806001 1.408119 0.000000 5.912472 2.480108 4.184333 2.770413 2.439707 5.006427 3.769895 2.820459 1.394739 1.396960 2.457729 0.000000 2.880365 7.864531 2.786138 8.855762 3.837596 1.511559 2.521147 4.461472 4.875985 6.520536 5.818580 6.151037 0.000000 9.404518 2.340552 8.556132 2.426336 6.456214 8.854387 7.937149 5.943373 5.807666 3.684274 4.616517 4.438763 10.172367 0.000000 8.327736 1.404067 7.166879 1.202485 5.163950 7.644360 6.621301 4.859746 4.389369 2.472535 3.661142 3.002880 8.907135 1.478884 0.000000 10.714704 3.643630 9.612182 2.910213 7.630059 10.087371 9.089140 7.243243 6.825710 4.905755 5.953902 5.431610 11.353169 1.406212 2.468091 0.000000 9.316820 2.674784 8.997478 3.661113 6.756896 8.968881 8.237627 5.971726 6.379244 4.041250 4.583382 5.108824 10.363978 1.403342 2.521777 2.437375 0.000000 11.804881 4.760865 10.918105 4.302989 8.866080 11.269349 10.341974 8.355602 8.143706 6.101027 7.011817 6.753850 12.573277 2.421898 3.755609 1.395504 2.805264 0.000000 10.558609 4.071148 10.384243 4.841126 8.130871 10.285413 9.606284 7.286504 7.775786 5.433939 5.898420 6.499027 11.692532 2.420328 3.791522 2.804133 1.396797 2.427652 0.000000 11.733992 4.929714 11.265080 5.096845 9.085016 11.357895 10.572258 8.373726 8.557764 6.319701 6.987613 7.208467 12.727177 2.791542 4.269682 2.421355 2.422253 1.399985 1.399121 0.000000 2.521712 6.177245 3.257958 7.535865 2.711368 1.112775 2.206086 2.716135 4.012423 4.946674 3.994728 4.982625 2.172256 8.480270 7.357844 9.740465 8.503885 10.866661 9.779219 10.883530 0.000000 2.935721 4.461293 3.975689 6.214640 2.177057 2.687201 2.798971 1.092317 3.427060 3.394073 2.142552 3.912653 4.166191 6.749136 5.786597 8.094941 6.596591 9.128307 7.836732 9.014518 2.229513 0.000000 5.289781 4.627066 2.473925 4.603668 2.164296 4.133880 2.643704 3.419860 1.096406 3.392852 3.902220 2.160741 4.896017 6.559408 5.096312 7.446133 7.266820 8.806477 8.656981 9.342278 4.509485 4.328714 0.000000 5.312384 2.492989 5.748233 4.682708 3.424491 5.053458 4.712580 2.169090 3.893603 2.165964 1.087963 3.433025 6.505185 4.522036 3.890924 5.915757 4.165543 6.806230 5.362683 6.572669 4.515040 2.487476 4.989863 0.000000 6.915219 2.784012 4.848265 2.115825 3.432772 5.963794 4.637375 3.914392 2.167468 2.176650 3.450656 1.093937 7.006840 4.230590 2.760107 4.984640 5.161432 6.361529 6.501282 7.011111 5.990471 5.006571 2.497985 4.335861 0.000000 3.030585 8.618832 3.842748 9.764296 4.716414 2.180097 3.488476 5.115346 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21431 0.76991 1.35927 1.05853 1.23593 0.54024 0.26831 0.44041 0.02713 0.02418 0.03001 1.13225 0.85939 0.94128 0.88827 1.01886 1.23725 1.21329 0.18906 0.46831 0.35799 1.13245 0.85920 0.97450 0.84766 1.29286 0.97370 1.13628 0.37377 0.32208 0.24715 1.13243 0.85922 0.97228 0.83889 1.29595 1.02164 1.10164 0.39772 0.36184 0.21697 1.17431 0.81386 0.75379 0.44539 0.90491 0.79963 0.92646 -0.08866 0.23357 -0.29686 1.17447 0.81394 0.72233 0.79970 0.92640 0.78496 0.85668 0.18784 0.18016 0.16206 1.17454 0.81373 0.78967 0.32444 0.93155 0.70504 0.86426 0.01148 0.16008 0.04098 1.17436 0.81396 0.75442 0.55319 0.93348 0.74604 0.94624 0.04683 0.23071 0.11060 1.17438 0.81393 0.75353 0.58004 0.93543 0.72765 0.95072 0.08545 0.21326 0.13005 1.17444 0.81394 0.77938 0.29232 0.74886 0.81439 0.98224 -0.07001 0.19758 -0.12646 1.17432 0.81401 0.74923 0.55786 0.93545 0.77988 0.92672 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-129.9948 -122.6284 -12.4464 -1.3887 0.2313 9.5648 -8.4656 -1.0992 -12.4464 -1.3887 0.2313 370.8890 96.1144 -83.9167 43.0105 104.6083 -3.2707 81.3394 33.3158 -31.9909 -14.4746 -11910.1047 -443.9812 -1403.9597 -763.8060 642.8125 -438.3188 174.2507 812.4344 179.1475 -2371.7710 -2383.5406 -313.8000 52.0392 239.0424 -176.5354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.07339999999976 AuxInfo=1/0/N:13,20,18,19,16,17,8,9,11,12,6,5,14,10,7,15,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33BrOO1O1C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s3s5s6;s5;s5;s2;s8s10;s9s10;s6;;s2s4s14;s14;s14;s16;s17;s18s19;s6;s8;s9;s11;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.073862 0.000000 3.690894 6.477005 0.000000 8.573354 2.358955 7.045167 0.000000 3.588427 4.241289 2.410652 5.320625 0.000000 2.068568 6.647490 2.423821 7.934950 2.626163 0.000000 2.907379 5.737026 1.266160 6.694589 1.495841 1.542220 0.000000 3.642382 3.672906 3.713014 5.329647 1.423377 3.048558 2.571484 0.000000 4.829464 3.769970 2.826822 4.252750 1.421433 3.909398 2.500385 2.445589 0.000000 5.848303 1.418309 5.066656 2.939282 2.829861 5.297791 4.324277 2.440338 2.425374 0.000000 4.884814 2.363406 4.864476 4.320983 2.453942 4.451907 3.847437 1.404037 2.814318 1.415850 0.000000 5.842283 2.527791 4.233539 2.886212 2.472263 5.095886 3.813402 2.845573 1.406760 1.418839 2.467179 0.000000 2.944091 8.060714 2.810970 9.185432 3.929559 1.523928 2.568216 4.523569 5.037394 6.687354 5.917270 6.330755 0.000000 9.407515 2.391355 8.710886 2.437357 6.583396 9.035537 8.072525 6.059753 5.908037 3.760088 4.717455 4.526182 10.434736 0.000000 8.301073 1.421024 7.293106 1.250496 5.266085 7.803390 6.733193 4.943080 4.472500 2.521295 3.721889 3.074435 9.156677 1.487867 0.000000 10.698131 3.700086 9.741765 2.878517 7.751188 10.275838 9.217244 7.361410 6.914969 4.981027 6.059275 5.508389 11.635676 1.420892 2.485273 0.000000 9.389588 2.758259 9.219394 3.713415 6.929985 9.180683 8.419691 6.133379 6.523233 4.156189 4.731008 5.236828 10.635383 1.420229 2.552507 2.459339 0.000000 11.823492 4.841959 11.079509 4.286472 9.015645 11.485284 10.498187 8.506644 8.256230 6.202589 7.151651 6.852956 12.876470 2.450842 3.788357 1.408692 2.833987 0.000000 10.658014 4.168543 10.625251 4.884809 8.322828 10.520403 9.808127 7.472872 7.932553 5.564040 6.070942 6.637679 11.983696 2.448794 3.832239 2.829495 1.410311 2.452719 0.000000 11.807322 5.030014 11.480495 5.116074 9.268910 11.597522 10.764643 8.556924 8.703658 6.447272 7.158248 7.338096 13.037233 2.827868 4.314616 2.446249 2.449493 1.415855 1.415364 0.000000 2.544044 6.358725 3.278843 7.857810 2.781661 1.101549 2.205885 2.737559 4.154356 5.098652 4.071566 5.150318 2.193157 8.732439 7.593784 10.020760 8.757697 11.169505 10.055847 11.187240 0.000000 3.093509 4.517315 4.083758 6.351829 2.196126 2.706822 2.827831 1.094025 3.447361 3.423541 2.154127 3.939176 4.177910 6.860214 5.862520 8.212265 6.751701 9.281195 8.022008 9.199412 2.147981 0.000000 5.211462 4.687197 2.458937 4.727480 2.163137 4.195077 2.660047 3.428750 1.094899 3.425402 3.908992 2.173619 5.064598 6.659245 5.183430 7.531801 7.409016 8.912129 8.809597 9.481808 4.648678 4.343868 0.000000 5.345831 2.521580 5.846225 4.787551 3.453528 5.108785 4.749153 2.182523 3.907635 2.166622 1.093676 3.446411 6.584606 4.617432 3.937516 6.024713 4.307230 6.954826 5.538411 6.751110 4.564997 2.496805 5.002416 0.000000 6.816061 2.816175 4.882182 2.215028 3.460978 6.055468 4.679184 3.935187 2.178988 2.185837 3.455025 1.089639 7.205157 4.302334 2.823245 5.044216 5.268125 6.438643 6.615433 7.116223 6.173475 5.028761 2.518776 4.343459 0.000000 3.064495 8.768768 3.885851 10.064201 4.775394 2.175840 3.520215 5.132916 5.989190 7.438918 6.520118 7.227100 1.102083 11.155335 9.941539 12.406714 11.241785 13.602222 12.552683 13.671139 2.527278 4.574992 6.104153 7.053434 8.152771 0.000000 3.152148 8.495325 2.589974 9.439470 4.263648 2.173740 2.781398 5.076969 5.195903 7.090952 6.459547 6.563191 1.100933 10.846873 9.514457 11.998226 11.136253 13.277297 12.506914 13.512167 3.104277 4.864438 5.028481 7.213657 7.351323 1.801420 0.000000 3.946123 8.162485 2.948633 9.153848 4.126932 2.157317 2.853199 4.792837 5.101130 6.799667 6.122910 6.376908 1.107420 10.491217 9.190744 11.645551 10.757400 12.903665 12.111418 13.118500 2.547201 4.557000 5.059819 6.822903 7.193946 1.795412 1.781615 0.000000 10.887115 4.046244 9.577960 2.534468 7.772929 10.362767 9.188315 7.580761 6.775938 5.144835 6.375670 5.389777 11.657640 2.170752 2.655420 1.094937 3.442530 2.187369 3.924209 3.447332 10.194363 8.515705 7.250632 6.517797 4.733683 12.496805 11.950186 11.620484 0.000000 8.508613 2.392809 8.632197 4.026131 6.272357 8.369270 7.735722 5.329377 6.066755 3.646122 3.936840 4.903588 9.843103 2.176083 2.777227 3.445603 1.092859 3.926779 2.182164 3.444747 7.894062 5.842917 7.037926 3.360476 5.158892 10.385950 10.388848 10.011284 4.336542 0.000000 12.808993 5.820398 11.903026 4.946146 9.922643 12.435596 11.390198 9.492546 9.076921 7.140105 8.159432 7.670529 13.802115 3.443282 4.657642 2.173046 3.929020 1.095035 3.445085 2.181211 12.151296 10.301916 9.656016 8.012621 7.146804 14.560672 14.171175 13.800859 2.523199 5.021813 0.000000 10.845685 4.809065 11.145640 5.848568 8.785127 10.817506 10.242715 7.799586 8.550940 6.137685 6.422710 7.328261 12.295217 3.441345 4.721777 3.924640 2.173596 3.444649 1.095149 2.179883 10.284126 8.216574 9.488867 5.730213 7.428656 12.781524 12.869724 12.464117 5.019351 2.514602 4.349411 0.000000 12.783878 6.097970 12.560438 6.189895 10.329668 12.620446 11.824559 9.573736 9.791723 7.516063 8.171006 8.430399 14.068724 3.923551 5.410191 3.438261 3.440936 2.180639 2.180091 1.095683 12.181610 10.172313 10.576158 7.698620 8.209113 14.676160 14.561105 14.157038 4.354966 4.350213 2.511996 2.509890 0.000000 0.8056816 0.0820601 0.0765240 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10585 NPrTT= 54072 LenC2= 8660 LenP2D= 27659. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 6.21D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -855.101468788116 -854.981688388511 0.119780399605 -855.313582256490 -0.331893867979 -855.335866781924 -0.022284525434 -855.455370832114 -0.119504050190 -855.462528561166 -0.007157729052 -855.463690229563 -0.001161668397 -855.463888149442 -0.000197919879 -855.463914345540 -0.000026196098 -855.463916641439 -0.000002295898 -855.463916839498 -0.000000198059 -855.463916867609 -0.000000028111 -855.463916869673 -0.000000002065 -855.463916870035 -0.000000000362 -855.463916870047 -0.000000000012 -855.463916870064 -0.000000000016 -855.463916870 16 8.434601714644e+02 -4.664658933408e+03 1.628083600312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950370. IVT= 175927 IEndB= 175927 NGot= 939524096 MDV= 604499789 LenX= 604499789 LenY= 604447819 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.67481861e+00 8.11277088e-01 9.98776031e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002585696 -0.016921393 0.013263845 0.006272756 -0.001683403 0.011861948 -0.038286205 -0.018365741 -0.064702830 -0.009138547 0.010865666 -0.072224731 -0.006488592 -0.001487003 -0.004628217 0.003250466 0.020899477 -0.000259169 0.034924478 0.017397680 0.056432385 -0.003802228 0.003008256 0.012311780 -0.003964640 -0.001066948 -0.007746760 0.003799833 0.000064517 0.011004496 -0.001527985 -0.000481790 -0.000311882 -0.000152229 -0.000215344 -0.018285031 -0.014759930 -0.001758089 -0.003092747 -0.005058437 0.001368331 -0.009267643 0.016751441 -0.008139833 0.059528803 -0.000534006 0.001702869 -0.009670645 -0.007154133 -0.002352882 0.010593990 0.007463780 0.001960350 -0.007683910 0.000412855 -0.002057788 0.009742018 0.011840103 -0.000120347 0.003762205 -0.002096093 -0.006241834 -0.003249998 -0.000988160 -0.000596843 0.001065653 -0.000520046 0.000034681 0.001765160 0.002804432 -0.000144346 0.002060103 -0.002188080 0.000117139 0.004009162 0.000227883 0.000741894 0.004615289 0.002566263 -0.000884133 0.000178718 0.003186161 0.004261763 -0.001800181 -0.001597615 0.000029308 -0.000680678 0.000622426 0.000223960 -0.001074128 0.002826800 0.000636396 -0.002195728 0.000722168 -0.000745561 0.003577711 0.003170780 -0.000049010 0.001101013 0.072224731 0.015266351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.479159953414 -855.479183875955 -0.000023922541 -855.479183207658 0.000000668297 -855.479184076063 -0.000000868405 -855.479184126908 -0.000000050845 -855.479184133789 -0.000000006882 -855.479184134444 -0.000000000655 -855.479184134540 -0.000000000095 -855.479184134548 -0.000000000008 -855.479184135 9 8.424164737734e+02 -4.622660876597e+03 1.607717177478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950370. IVT= 175927 IEndB= 175927 NGot= 939524096 MDV= 604499789 LenX= 604499789 LenY= 604447819 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836156 -18.781154 -18.768128 -10.053374 -10.005529 -9.997544 -9.974976 -9.943930 -9.935372 -9.935074 -9.932434 -9.931352 -9.930343 -9.929708 -9.928665 -9.928182 -9.927101 -9.924942 -9.902665 -1.032764 -0.963784 -0.962366 -0.806420 -0.799486 -0.766410 -0.729523 -0.704857 -0.702665 -0.697461 -0.686256 -0.639213 -0.602718 -0.584888 -0.568643 -0.558153 -0.535217 -0.506454 -0.499910 -0.470504 -0.456313 -0.443674 -0.427699 -0.422629 -0.418420 -0.414261 -0.410800 -0.406199 -0.397645 -0.395393 -0.392976 -0.376699 -0.368317 -0.357963 -0.350160 -0.343212 -0.336853 -0.336057 -0.330116 -0.321917 -0.316718 -0.314864 -0.303818 -0.255688 -0.252776 -0.251391 -0.249000 -0.248401 -0.245907 -0.231229 -0.217234 -0.122639 -0.102922 -0.062799 -0.058872 -0.057758 -0.016430 0.001006 0.034623 0.045382 0.049005 0.054510 0.084790 0.088349 0.095207 0.101616 0.106109 0.108598 0.114618 0.121639 0.129675 0.135133 0.143158 0.149791 0.153756 0.159546 0.165842 0.171040 0.174532 0.181916 0.190293 0.193786 0.203398 0.215423 0.226203 0.231268 0.232776 0.243308 0.256192 0.258760 0.264986 0.270616 0.273175 0.276522 0.283130 0.298848 0.309712 0.313326 0.315725 0.316437 0.322785 0.327767 0.334572 0.337067 0.342370 0.348755 0.351166 0.356953 0.358832 0.365835 0.369372 0.373256 0.376891 0.382636 0.390826 0.398352 0.398379 0.405666 0.409440 0.415154 0.424233 0.434998 0.441218 0.445695 0.449854 0.457588 0.469291 0.473168 0.481294 0.487912 0.494234 0.512355 0.517434 0.523374 0.533153 0.574920 0.588257 0.598076 0.604091 0.607226 0.616704 0.624910 0.643853 0.648315 0.674269 0.701169 0.708555 0.719944 0.735990 0.768811 0.776326 0.808109 0.814473 0.858587 0.869611 0.872287 0.877786 0.901570 0.912499 0.916163 0.935064 0.951415 0.961782 0.967715 0.980602 1.020084 1.033515 1.039283 1.041873 1.072937 1.088493 1.103205 1.117828 1.130814 1.148032 1.168834 1.205470 1.237588 1.258956 1.266103 1.286019 1.322476 1.389659 1.454471 1.470703 1.660753 1.675762 1.736612 6.553871 22.254062 22.288986 22.458538 22.478722 22.527387 22.533575 22.554180 22.566565 22.571464 22.629106 22.642719 22.658483 22.663266 22.709766 22.751745 22.763228 41.500434 41.532855 41.535928 29.114808 29.116543 29.116910 15.956668 15.955828 15.957198 15.958377 15.953681 15.953355 15.954494 15.956163 15.954536 15.953765 15.954537 15.955760 15.955780 15.954054 15.953780 15.956179 2.511376 2.611701 2.794434 1.550302 1.526723 1.013184 1.674998 1.659374 1.594582 1.625501 1.136952 1.755664 1.562580 1.528009 1.502234 1.562387 1.631455 1.398927 1.221295 1.277660 1.537530 1.583373 1.522124 1.492114 1.337776 1.256737 1.680470 1.397103 1.210269 1.203669 1.806387 1.468242 1.267200 1.597054 1.449868 1.421155 1.254756 1.438694 1.716079 1.433056 1.426133 1.492818 1.822850 1.076730 1.054619 1.082975 1.168410 2.122898 1.274893 1.613450 2.227054 1.742808 1.799015 1.454790 1.401104 1.424569 1.810310 1.839367 0.907670 0.427324 2.051319 0.388193 1.296337 1.760831 1.850228 1.429964 1.053027 1.207591 1.146129 1.318983 1.349444 1.611941 1.669927 1.614201 1.508479 1.360594 1.283921 1.449003 1.340422 1.333441 1.257834 1.262602 1.163878 1.546592 1.563504 1.529395 1.241923 1.451790 1.422784 1.308603 1.564113 1.612610 1.497894 1.509875 1.463921 1.335962 1.409710 1.785397 1.346678 1.391533 1.591850 1.746926 1.799455 1.554561 1.526087 1.653607 1.732976 1.779713 1.741747 1.780034 1.557046 1.731711 1.550906 1.672566 1.793093 1.832385 1.934292 1.824579 2.150052 1.794121 2.167738 2.071148 1.678860 1.681503 1.873824 2.165494 1.642895 1.802803 1.749776 1.809586 1.760505 2.117228 2.136587 2.183425 2.192236 2.173030 2.407223 2.723838 2.973939 3.288156 2.043817 2.135041 2.013042 2.197862 2.522363 2.584234 2.668314 2.193235 2.354584 2.402244 2.547720 2.660582 2.374424 2.884528 2.678462 2.762119 2.783237 2.887065 3.044881 2.571529 2.926076 2.861407 2.948806 3.030382 2.945888 2.974272 3.065479 2.957910 3.066441 2.607887 2.675123 2.663591 2.857435 2.928173 2.690639 2.609280 2.854725 2.698533 2.768053 2.741459 2.807410 2.803428 2.938983 3.001733 2.939383 5.128908 5.091651 5.358020 3.174800 57.408251 57.406280 57.407607 57.414288 57.407408 57.405718 57.407177 57.401048 57.398665 57.377089 57.390623 57.396588 57.390442 57.398885 57.380879 57.382366 105.848611 105.842663 105.841504 8.424164737734D+02 PT2881.100S 2018-03-17T02:54:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.031776 -0.305953 -0.159662 -0.198579 0.333602 -0.608521 0.184233 -0.309815 -0.364439 0.393322 -0.448923 -0.322809 -0.667805 0.213248 0.158539 -0.340459 -0.323461 -0.224533 -0.221216 -0.222042 0.300543 0.260167 0.275449 0.261227 0.307919 0.241983 0.269759 0.231597 0.267554 0.270357 0.240003 0.238162 0.238781 0.00000 -9.99754 -9.97498 -9.94393 -9.93537 -9.93507 -9.93243 -9.93135 -9.93034 -9.92971 -9.92866 -9.92818 -9.92710 -9.92494 -9.90267 -1.03276 -0.96378 -0.96237 -0.80642 -0.79949 -0.76641 -0.72952 -0.70486 -0.70266 -0.69746 -0.68626 -0.63921 -0.60272 -0.58489 -0.56864 -0.55815 -0.53522 -0.50645 -0.49991 -0.47050 -0.45631 -0.44367 -0.42770 -0.42263 -0.41842 -0.41426 -0.41080 -0.40620 -0.39764 -0.39539 -0.39298 -0.37670 -0.36832 -0.35796 -0.35016 -0.34321 -0.33685 -0.33606 -0.33012 -0.32192 -0.31672 -0.31486 -0.30382 -0.25569 -0.25278 -0.25139 -0.24900 -0.24840 -0.24591 -0.23123 -0.21723 -0.12264 -0.10292 -0.06280 -0.05887 -0.05776 -0.01643 0.00101 0.03462 0.04538 0.04901 0.05451 0.08479 0.08835 0.09521 0.10162 0.10611 0.10860 0.11462 0.12164 0.12968 0.13513 0.14316 0.14979 0.15376 0.15955 0.16584 0.17104 0.17453 0.18192 0.19029 0.19379 0.20340 0.21542 0.22620 0.23127 0.23278 0.24331 0.25619 0.25876 0.26499 0.27062 0.27317 0.27652 0.28313 0.29885 0.30971 0.31333 0.31572 0.31644 0.32279 0.32777 0.33457 0.33707 0.34237 0.34876 0.35117 0.35695 0.35883 0.36584 0.36937 0.37326 0.37689 0.38264 0.39083 0.39835 0.39838 0.40567 0.40944 0.41515 0.42423 0.43500 0.44122 0.44570 0.44985 0.45759 0.46929 0.47317 0.48129 0.48791 0.49423 0.51235 0.51743 0.52337 0.53315 0.57492 0.58826 0.59808 0.60409 0.60723 0.61670 0.62491 0.64385 0.64831 0.67427 0.70117 0.70856 0.71994 0.73599 0.76881 0.77633 0.80811 0.81447 0.85859 0.86961 0.87229 0.87779 0.90157 0.91250 0.91616 0.93506 0.95141 0.96178 0.96772 0.98060 1.02008 1.03351 1.03928 1.04187 1.07294 1.08849 1.10320 1.11783 1.13081 1.14803 1.16883 1.20547 1.23759 1.25896 1.26610 1.28602 1.32248 1.38966 1.45447 1.47070 1.66075 1.67576 1.73661 6.55387 22.25406 22.28899 22.45854 22.47872 22.52739 22.53357 22.55418 22.56657 22.57146 22.62911 22.64272 22.65848 22.66327 22.70977 22.75175 22.76323 41.50043 41.53285 41.53593 1 2 3 4 5 6 7 8 9 10 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21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21593 0.76882 1.36083 1.00160 1.27649 0.55714 0.24892 0.49675 0.02908 0.02360 0.02997 1.13231 0.85936 0.94369 0.89825 1.00273 1.23905 1.20123 0.19800 0.47206 0.36382 1.13255 0.85912 0.97800 0.87084 1.28410 0.95246 1.12293 0.39428 0.34666 0.26149 1.13253 0.85914 0.97592 0.86104 1.30165 1.01593 1.06053 0.42182 0.37610 0.22445 1.17435 0.81388 0.75261 0.46646 0.89513 0.79495 0.92036 -0.09792 0.23483 -0.28438 1.17456 0.81392 0.72775 0.79169 0.92391 0.72498 0.87902 0.15612 0.17948 0.18463 1.17464 0.81376 0.78936 0.35917 0.91855 0.67665 0.86294 0.00952 0.18046 0.02520 1.17439 0.81397 0.75448 0.56540 0.92536 0.74129 0.94114 0.04868 0.23275 0.10682 1.17440 0.81395 0.75451 0.58508 0.92907 0.72141 0.95083 0.07248 0.21246 0.12958 1.17450 0.81397 0.77837 0.32224 0.73401 0.80754 0.97403 -0.07550 0.20102 -0.12285 1.17434 0.81404 0.74890 0.56737 0.92751 0.77717 0.92481 0.10183 0.24181 0.15391 1.17434 0.81404 0.75053 0.56257 0.92771 0.76443 0.93816 0.00845 0.24039 0.14004 1.17422 0.81432 0.72582 0.69442 0.84891 0.92475 0.94497 0.11877 0.20386 0.19922 1.17434 0.81391 0.75355 0.47097 0.88344 0.80419 0.92610 -0.07328 0.23501 -0.20577 1.17464 0.81382 0.80612 0.24963 0.87989 0.73576 0.82381 0.08644 0.16673 0.10087 1.17441 0.81402 0.75631 0.55933 0.91722 0.73231 0.95288 0.02533 0.21774 0.17690 1.17441 0.81399 0.75616 0.56438 0.94639 0.73410 0.92112 0.09204 0.22120 0.10269 1.17441 0.81415 0.75606 0.52652 0.93176 0.75303 0.92209 0.07289 0.23949 0.02985 1.17441 0.81414 0.75609 0.52067 0.91166 0.75420 0.94018 -0.04294 0.24209 0.14451 1.17445 0.81414 0.76074 0.52792 0.94278 0.73309 0.91452 0.13184 0.23202 -0.01230 0.51313 0.19310 0.51591 0.23248 0.50869 0.21119 0.51135 0.23145 0.50530 0.18606 0.50829 0.25485 0.50451 0.22523 0.50474 0.26661 0.51030 0.21929 0.51239 0.22144 0.51482 0.24778 0.51493 0.25032 0.51491 0.24867 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.009126 -0.310492 -0.202438 -0.229123 0.329721 -0.556072 0.189760 -0.304284 -0.343764 0.392670 -0.431678 -0.320646 -0.649254 0.217544 0.162297 -0.326420 -0.326485 -0.220253 -0.215011 -0.219204 0.293774 0.251603 0.280125 0.257199 0.308643 0.236859 0.270262 0.228656 0.270407 0.266169 0.237394 0.234747 0.236418 0.00000 1.67173721e+00 7.42824161e-01 1.22468577e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2491 1.8881 3.1128 5.5955 -110.0542 -131.2963 -122.7744 -11.8138 -3.3776 2.5972 11.3208 -9.9213 -1.3995 -11.8138 -3.3776 2.5972 372.6257 97.5527 -67.9678 41.0325 94.1844 17.4354 79.9715 35.6292 -30.6239 -19.3307 -12118.3518 -489.0551 -1355.4596 -774.1637 497.2660 -438.5115 177.1363 750.5090 195.4355 -2483.6838 -2431.8313 -321.8106 114.9773 236.6539 -181.4510 0 -855.4791841 7.389E-9 1.676E-5 8.4167166,-7.3762449,-1.0404717,-8.7832534,-2.5111543,1.9309268 C01 [X(C16H13Br1O3)] 1.6717372 0.7428242 1.2246858 @ -0.000000837 0.000027780 0.000006975 -0.000022697 0.000004507 0.000022914 -0.000001104 -0.000000021 0.000004678 -0.000013402 0.000005702 -0.000057447 0.000014096 -0.000004533 0.000017606 0.000014252 -0.000065216 0.000035552 0.000020423 0.000023395 -0.000013095 -0.000019369 -0.000012071 -0.000002231 -0.000002796 -0.000005527 0.000002631 -0.000009754 0.000005541 0.000028618 -0.000001667 0.000007327 -0.000042269 -0.000013746 -0.000016918 -0.000009846 -0.000056256 0.000018077 -0.000022505 0.000012456 0.000003206 0.000006333 0.000048484 -0.000023511 0.000028715 0.000000055 0.000001710 -0.000004819 0.000002963 0.000000069 -0.000004871 -0.000004533 -0.000003046 0.000007638 0.000003269 0.000011533 -0.000017089 -0.000006973 0.000006550 -0.000006505 0.000022756 0.000000515 -0.000001834 -0.000006713 0.000012571 0.000003649 0.000004110 -0.000010147 0.000004750 0.000000516 0.000009369 0.000003016 -0.000005230 -0.000005116 0.000003462 0.000007538 0.000003504 0.000004036 0.000011495 -0.000005036 0.000021766 0.000004886 -0.000012591 -0.000006655 -0.000000953 -0.000006981 0.000001181 0.000003269 0.000011213 -0.000003138 -0.000002942 -0.000000387 -0.000003688 0.000001116 0.000011606 -0.000003752 -0.000002714 0.000006928 -0.000003776 320.07339999999976 AuxInfo=1/0/N:13,20,18,19,16,17,8,9,11,12,6,5,14,10,7,15,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33BrOO1O1C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s3s5s6;s5;s5;s2;s8s10;s9s10;s6;;s2s4s14;s14;s14;s16;s17;s18s19;s6;s8;s9;s11;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000270399 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H13BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.07339999999976 0 1 AuxInfo=1/0/N:13,20,18,19,16,17,8,9,11,12,6,5,14,10,7,15,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33BrOO1O1C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s3s5s6;s5;s5;s2;s8s10;s9s10;s6;;s2s4s14;s14;s14;s16;s17;s18s19;s6;s8;s9;s11;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4210.inp" -scrdir="/scratch/" chk=000270399-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 000270399 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000322 0.000059 0.103452 0.030029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.275319e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1317.0480256238 227 527 227 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.07339999999976 AuxInfo=1/0/N:13,20,18,19,16,17,8,9,11,12,6,5,14,10,7,15,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33BrOO1O1C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s3s5s6;s5;s5;s2;s8s10;s9s10;s6;;s2s4s14;s14;s14;s16;s17;s18s19;s6;s8;s9;s11;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.073862 0.000000 3.690894 6.477006 0.000000 8.573355 2.358955 7.045168 0.000000 3.588427 4.241289 2.410653 5.320625 0.000000 2.068567 6.647490 2.423821 7.934951 2.626163 0.000000 2.907379 5.737026 1.266160 6.694590 1.495842 1.542220 0.000000 3.642382 3.672906 3.713014 5.329648 1.423377 3.048558 2.571484 0.000000 4.829465 3.769970 2.826822 4.252751 1.421433 3.909398 2.500385 2.445589 0.000000 5.848303 1.418309 5.066656 2.939282 2.829861 5.297791 4.324277 2.440338 2.425374 0.000000 4.884814 2.363406 4.864477 4.320983 2.453942 4.451907 3.847437 1.404037 2.814318 1.415849 0.000000 5.842283 2.527792 4.233539 2.886213 2.472263 5.095886 3.813403 2.845573 1.406760 1.418840 2.467179 0.000000 2.944091 8.060714 2.810970 9.185432 3.929559 1.523928 2.568215 4.523569 5.037394 6.687354 5.917270 6.330755 0.000000 9.407515 2.391355 8.710886 2.437357 6.583395 9.035536 8.072526 6.059753 5.908037 3.760088 4.717455 4.526182 10.434736 0.000000 8.301073 1.421024 7.293106 1.250496 5.266085 7.803391 6.733193 4.943080 4.472500 2.521295 3.721889 3.074436 9.156677 1.487867 0.000000 10.698132 3.700087 9.741766 2.878517 7.751188 10.275838 9.217245 7.361411 6.914969 4.981027 6.059276 5.508390 11.635676 1.420893 2.485273 0.000000 9.389588 2.758260 9.219394 3.713414 6.929985 9.180683 8.419692 6.133379 6.523234 4.156189 4.731008 5.236828 10.635383 1.420228 2.552506 2.459340 0.000000 11.823493 4.841959 11.079509 4.286472 9.015645 11.485284 10.498187 8.506644 8.256230 6.202589 7.151652 6.852956 12.876470 2.450842 3.788357 1.408693 2.833986 0.000000 10.658014 4.168543 10.625251 4.884809 8.322828 10.520403 9.808127 7.472873 7.932553 5.564040 6.070942 6.637680 11.983697 2.448794 3.832239 2.829496 1.410311 2.452718 0.000000 11.807323 5.030015 11.480496 5.116073 9.268910 11.597523 10.764644 8.556924 8.703658 6.447272 7.158248 7.338097 13.037233 2.827868 4.314616 2.446250 2.449493 1.415854 1.415364 0.000000 2.544043 6.358725 3.278843 7.857810 2.781661 1.101549 2.205885 2.737558 4.154356 5.098652 4.071566 5.150318 2.193158 8.732438 7.593784 10.020760 8.757697 11.169505 10.055847 11.187240 0.000000 3.093509 4.517315 4.083758 6.351829 2.196126 2.706822 2.827831 1.094025 3.447361 3.423541 2.154127 3.939175 4.177910 6.860214 5.862519 8.212265 6.751701 9.281195 8.022008 9.199412 2.147981 0.000000 5.211462 4.687197 2.458936 4.727481 2.163137 4.195077 2.660047 3.428750 1.094899 3.425402 3.908992 2.173620 5.064598 6.659245 5.183431 7.531802 7.409017 8.912129 8.809598 9.481809 4.648678 4.343868 0.000000 5.345830 2.521580 5.846225 4.787551 3.453527 5.108785 4.749153 2.182523 3.907635 2.166622 1.093676 3.446412 6.584606 4.617432 3.937516 6.024714 4.307230 6.954827 5.538412 6.751110 4.564997 2.496804 5.002416 0.000000 6.816061 2.816175 4.882182 2.215028 3.460978 6.055468 4.679185 3.935187 2.178988 2.185837 3.455025 1.089639 7.205157 4.302334 2.823245 5.044216 5.268125 6.438644 6.615433 7.116223 6.173475 5.028761 2.518776 4.343460 0.000000 3.064494 8.768767 3.885850 10.064201 4.775393 2.175839 3.520214 5.132915 5.989190 7.438918 6.520117 7.227099 1.102082 11.155334 9.941538 12.406713 11.241785 13.602222 12.552683 13.671139 2.527278 4.574991 6.104152 7.053433 8.152771 0.000000 3.152149 8.495325 2.589974 9.439470 4.263648 2.173740 2.781398 5.076969 5.195903 7.090952 6.459547 6.563191 1.100932 10.846873 9.514457 11.998226 11.136253 13.277297 12.506915 13.512168 3.104277 4.864438 5.028481 7.213657 7.351323 1.801420 0.000000 3.946123 8.162485 2.948632 9.153848 4.126933 2.157318 2.853199 4.792837 5.101130 6.799667 6.122911 6.376908 1.107421 10.491217 9.190744 11.645551 10.757400 12.903665 12.111419 13.118501 2.547202 4.557000 5.059818 6.822903 7.193946 1.795412 1.781615 0.000000 10.887115 4.046245 9.577960 2.534468 7.772929 10.362767 9.188315 7.580761 6.775939 5.144835 6.375670 5.389777 11.657640 2.170752 2.655420 1.094936 3.442529 2.187368 3.924208 3.447331 10.194363 8.515705 7.250633 6.517798 4.733683 12.496805 11.950187 11.620484 0.000000 8.508613 2.392808 8.632197 4.026130 6.272357 8.369270 7.735723 5.329377 6.066755 3.646122 3.936840 4.903588 9.843103 2.176083 2.777227 3.445603 1.092859 3.926778 2.182164 3.444748 7.894062 5.842917 7.037926 3.360476 5.158892 10.385949 10.388848 10.011284 4.336542 0.000000 12.808993 5.820398 11.903026 4.946145 9.922643 12.435596 11.390198 9.492546 9.076921 7.140105 8.159432 7.670529 13.802115 3.443282 4.657642 2.173046 3.929020 1.095035 3.445085 2.181211 12.151296 10.301916 9.656017 8.012621 7.146804 14.560671 14.171175 13.800859 2.523198 5.021812 0.000000 10.845685 4.809065 11.145641 5.848568 8.785127 10.817507 10.242716 7.799587 8.550940 6.137685 6.422710 7.328262 12.295218 3.441345 4.721776 3.924640 2.173596 3.444649 1.095150 2.179884 10.284126 8.216574 9.488867 5.730213 7.428657 12.781524 12.869725 12.464118 5.019351 2.514602 4.349412 0.000000 12.783878 6.097970 12.560438 6.189895 10.329668 12.620446 11.824559 9.573736 9.791723 7.516063 8.171006 8.430399 14.068724 3.923551 5.410191 3.438261 3.440935 2.180638 2.180090 1.095683 12.181610 10.172313 10.576158 7.698620 8.209113 14.676160 14.561105 14.157038 4.354966 4.350213 2.511997 2.509890 0.000000 C16H13BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.07339999999976 AuxInfo=1/0/N:13,20,18,19,16,17,8,9,11,12,6,5,14,10,7,15,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33BrOO1O1C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s3s5s6;s5;s5;s2;s8s10;s9s10;s6;;s2s4s14;s14;s14;s16;s17;s18s19;s6;s8;s9;s11;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8056816 0.0820601 0.0765240 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= 10585 NPrTT= 54072 LenC2= 8660 LenP2D= 27659. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 6.21D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -855.119129428013 -854.693361135471 0.425768292542 -855.201434968097 -0.508073832626 -855.446613857297 -0.245178889200 -855.457580746917 -0.010966889620 -855.477528875136 -0.019948128219 -855.478959523546 -0.001430648410 -855.479163520297 -0.000203996751 -855.479195868262 -0.000032347964 -855.479202428154 -0.000006559892 -855.479202882716 -0.000000454561 -855.479203088059 -0.000000205343 -855.479203094305 -0.000000006246 -855.479203097481 -0.000000003177 -855.479203097690 -0.000000000208 -855.479203097726 -0.000000000036 -855.479203097740 -0.000000000014 -855.479203098 17 8.424163985513e+02 -4.622660862705e+03 1.607717235432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=340950742. IVT= 176299 IEndB= 176299 NGot= 939524096 MDV= 604499417 LenX= 604499417 LenY= 604447447 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523535 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=340784511. 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 8.06D+02 2.07D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 2.11D+02 2.82D+00. 99 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 8.17D-01 8.69D-02. 99 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 4.54D-04 1.83D-03. 77 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 8.93D-08 2.35D-05. 14 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.12D-11 3.02D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.09D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 489 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.885 -17.226 196.150 -6.373 -12.157 105.306 560.324 -45.621 455.060 -6.111 -50.964 182.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2252.600S 2018-03-17T03:04:03.000+01:00 -18.83616 -18.78116 -18.76812 -10.05338 -10.00553 -9.99754 -9.97498 -9.94393 -9.93537 -9.93507 -9.93244 -9.93135 -9.93034 -9.92971 -9.92867 -9.92818 -9.92710 -9.92494 -9.90266 -1.03276 -0.96378 -0.96237 -0.80642 -0.79949 -0.76641 -0.72952 -0.70486 -0.70266 -0.69746 -0.68625 -0.63921 -0.60272 -0.58489 -0.56864 -0.55815 -0.53522 -0.50645 -0.49991 -0.47050 -0.45631 -0.44367 -0.42770 -0.42263 -0.41842 -0.41426 -0.41080 -0.40620 -0.39764 -0.39539 -0.39298 -0.37670 -0.36831 -0.35796 -0.35016 -0.34321 -0.33685 -0.33606 -0.33012 -0.32192 -0.31672 -0.31486 -0.30382 -0.25569 -0.25278 -0.25139 -0.24900 -0.24840 -0.24591 -0.23123 -0.21723 -0.12264 -0.10292 -0.06280 -0.05887 -0.05776 -0.01643 0.00101 0.03463 0.04533 0.04900 0.05450 0.08478 0.08835 0.09521 0.10161 0.10609 0.10859 0.11462 0.12163 0.12967 0.13513 0.14316 0.14980 0.15377 0.15955 0.16583 0.17103 0.17453 0.18192 0.19029 0.19379 0.20340 0.21542 0.22620 0.23126 0.23273 0.24329 0.25619 0.25875 0.26497 0.27060 0.27314 0.27651 0.28313 0.29885 0.30972 0.31333 0.31571 0.31644 0.32278 0.32775 0.33456 0.33707 0.34237 0.34876 0.35116 0.35695 0.35885 0.36583 0.36938 0.37325 0.37689 0.38263 0.39082 0.39837 0.39838 0.40565 0.40944 0.41514 0.42423 0.43498 0.44122 0.44570 0.44985 0.45757 0.46928 0.47316 0.48129 0.48790 0.49424 0.51235 0.51743 0.52337 0.53315 0.57493 0.58826 0.59808 0.60410 0.60723 0.61670 0.62492 0.64388 0.64835 0.67427 0.70118 0.70856 0.71991 0.73600 0.76882 0.77632 0.80808 0.81445 0.85859 0.86960 0.87228 0.87777 0.90156 0.91250 0.91614 0.93506 0.95140 0.96178 0.96771 0.98060 1.02009 1.03351 1.03924 1.04191 1.07293 1.08848 1.10316 1.11782 1.13078 1.14801 1.16883 1.20543 1.23759 1.25894 1.26608 1.28603 1.32246 1.38965 1.45448 1.47071 1.66074 1.67575 1.73661 6.55389 22.25406 22.28899 22.45853 22.47872 22.52739 22.53357 22.55418 22.56656 22.57147 22.62911 22.64272 22.65848 22.66327 22.70977 22.75174 22.76323 41.50043 41.53286 41.53593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.009044 -0.310456 -0.202434 -0.229052 0.329862 -0.556184 0.189772 -0.304354 -0.343922 0.392683 -0.431802 -0.320536 -0.649209 0.217558 0.162139 -0.326463 -0.326492 -0.220228 -0.215022 -0.219223 0.293812 0.251609 0.280172 0.257232 0.308613 0.236855 0.270251 0.228652 0.270439 0.266209 0.237388 0.234751 0.236424 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O C C C C C C C C C C C C C C C C -0.009044 -0.310456 -0.202434 -0.229052 0.329862 -0.262372 0.189772 -0.052745 -0.063750 0.392683 -0.174570 -0.011923 0.086549 0.217558 0.162139 -0.056024 -0.060283 0.017160 0.019729 0.017201 0.00000 1.54120583e+00 -1.16321077e+00 1.05733331e+00 3.55884835e+02 -1.72255206e+01 1.96150428e+02 -6.37300397e+00 -1.21566133e+01 1.05305646e+02 -3.6671 -3.0172 0.0001 0.0005 0.0006 3.1987 13.1844 20.7903 37.0520 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0808 20.7581 37.0495 47.5299 62.0972 65.3146 108.2179 116.1606 141.2259 169.2048 184.8893 221.1309 256.4133 265.4946 295.4287 309.4583 340.8201 371.5791 402.4144 408.1540 435.7539 453.2379 461.5431 501.3672 523.1978 601.0512 613.7872 622.8745 671.5933 672.5269 688.3357 699.1862 715.3133 760.9081 774.7011 795.1362 821.9497 832.8554 863.7243 878.1362 944.6067 956.4865 964.7144 988.2467 990.0781 996.7963 1000.1508 1007.6027 1011.0993 1011.2486 1032.7951 1054.7868 1087.2168 1099.8463 1123.5107 1151.5714 1166.7098 1175.7820 1182.9265 1208.3624 1234.4853 1242.4693 1303.0076 1315.7294 1332.1511 1374.1977 1391.3229 1393.9959 1419.8262 1438.9843 1455.4287 1460.5070 1476.0105 1488.5039 1557.0534 1582.7126 1585.4224 1609.8232 1615.2423 1635.0090 2991.2250 3075.4692 3088.7736 3129.5565 3133.8220 3146.2584 3152.9968 3158.0002 3158.3664 3170.0148 3174.8409 3184.1656 3214.9145 5.9459 6.7683 7.1265 4.8651 6.7194 4.9820 8.8649 7.2617 6.4537 5.4119 6.3864 1.0662 3.4663 4.3661 5.8244 6.5752 7.3418 5.6901 2.8169 2.9323 3.8170 5.4095 7.8549 4.4428 3.3041 6.7618 6.4403 6.9910 5.7275 5.6055 3.9670 1.6327 4.3376 3.8659 7.2932 2.0930 6.1690 1.4204 1.2456 1.5035 4.3899 1.4189 1.3804 1.5683 5.7154 1.3888 5.3862 1.3846 1.4070 2.4048 2.1176 1.4145 1.5808 2.3007 1.3293 2.0867 1.5364 1.0561 1.1382 1.5641 3.3349 2.6017 1.3573 1.3197 1.7385 5.5145 9.9755 1.2120 4.0788 2.2487 1.0442 1.0525 2.2409 2.4830 8.5524 7.3042 6.5181 6.1231 6.6877 11.3680 1.0401 1.0867 1.0933 1.1011 1.0858 1.0892 1.0880 1.0941 1.0912 1.0986 1.0969 1.0969 1.0946 0.0006 0.0017 0.0058 0.0065 0.0153 0.0125 0.0612 0.0577 0.0758 0.0913 0.1286 0.0307 0.1343 0.1813 0.2995 0.3710 0.5025 0.4629 0.2688 0.2878 0.4270 0.6547 0.9859 0.6580 0.5329 1.4392 1.4295 1.5981 1.5220 1.4938 1.1074 0.4703 1.3077 1.3188 2.5789 0.7797 2.4556 0.5805 0.5475 0.6831 2.3078 0.7648 0.7569 0.9024 3.3009 0.8130 3.1744 0.8283 0.8475 1.4490 1.3308 0.9272 1.1010 1.6397 0.9886 1.6304 1.2322 0.8602 0.9384 1.3456 2.9943 2.3664 1.3577 1.3461 1.8178 6.1356 11.3773 1.3877 4.8446 2.7434 1.3032 1.3227 2.8764 3.2413 12.2164 10.7801 9.6530 9.3493 10.2802 17.9050 5.4829 6.0561 6.1458 6.3539 6.2827 6.3526 6.3727 6.4289 6.4131 6.5043 6.5140 6.5526 6.6655 0.4104 0.5664 0.3063 0.0660 2.0675 0.8544 2.2253 0.2770 1.3105 1.2538 4.1732 0.2684 3.5046 1.4721 12.1020 11.6282 0.1396 6.1959 0.0016 0.2707 1.1292 7.2013 2.3936 11.7104 32.7933 1.5282 1.8481 1.0642 25.1132 20.4827 5.4167 88.3381 5.1336 9.4926 9.7507 24.7435 6.5127 14.6882 0.0430 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