Gaussian 09 GINC-KIMIK2034 CBGUSER 000237140 EM64L-G09RevD.01 10-Jan-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 384.99799999999976 0 1 AuxInfo=1/0/N:18,19,20,21,16,12,15,10,14,13,22,17,7,6,11,9,8,1,3,2,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2/rA:34BrClClON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;s6;s5s10;s7;s11;s1s8;s9;s12;s2s15s16;s13;s13;s18;s19;s3s20s21;s8;s10;s12;s14;s14;s15;s16;s18;s19;s4;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2490.inp" -scrdir="/scratch/" chk=000237140.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 000237140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 79 35 35 16 14 12 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 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 14 17 22 8 32 9 11 7 8 10 9 12 14 23 15 11 24 13 16 25 18 19 26 27 17 28 17 29 20 30 21 31 22 33 22 34 1.9552 1.7232 1.7257 1.4367 0.9836 1.3894 1.3359 1.4359 1.5179 1.3726 1.4268 1.4299 1.5317 1.1177 1.4341 1.4382 1.0946 1.4828 1.3722 1.0911 1.4055 1.4055 1.1078 1.1048 1.3696 1.0933 1.4247 1.091 1.3968 1.093 1.3962 1.0913 1.3965 1.0901 1.3973 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 9 7 7 8 6 6 9 4 4 4 6 6 14 5 5 7 6 6 11 5 5 10 7 7 16 11 11 18 1 1 1 8 8 26 9 9 17 12 12 17 2 2 15 13 13 20 13 13 21 18 18 22 19 19 22 3 3 20 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 32 11 8 10 10 9 12 12 6 14 23 14 23 23 7 15 15 11 24 24 10 13 13 16 25 25 18 19 19 8 26 27 26 27 27 17 28 28 17 29 29 15 16 16 20 30 30 21 31 31 22 33 33 22 34 34 20 21 21 110.5135 118.6791 119.8694 119.8067 120.3231 117.1545 124.179 118.6665 105.6677 109.6835 107.8415 110.0929 110.9783 112.3296 122.482 117.4232 120.0947 119.6039 120.5255 119.8705 122.2616 117.7287 120.008 120.9099 119.2135 119.8756 120.0092 119.9459 120.0432 110.6901 107.4725 107.7593 110.7528 112.3173 107.6539 118.5529 118.7723 122.6745 119.318 121.457 119.2248 119.8141 117.7306 122.4552 120.1905 119.7717 120.0357 120.1802 120.232 119.585 118.7119 120.6101 120.6774 118.7326 120.6411 120.6261 118.9694 118.895 122.1355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 32 32 32 11 11 9 9 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 12 12 6 6 9 9 4 4 4 6 6 6 23 23 23 5 5 7 7 6 6 24 24 5 5 10 10 7 7 25 25 11 11 19 19 11 11 18 18 9 9 28 28 12 12 29 29 13 13 30 30 13 13 31 31 18 18 33 33 19 19 34 34 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 9 9 11 11 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 14 23 7 15 10 13 9 12 9 12 4 14 23 4 14 23 11 24 11 24 5 15 5 15 16 25 16 25 1 26 27 1 26 27 1 26 27 17 28 17 28 5 13 5 13 18 19 18 19 17 29 17 29 20 30 20 30 21 31 21 31 2 16 2 16 2 15 2 15 22 33 22 33 22 34 22 34 3 21 3 21 3 20 3 20 179.1211 -62.2406 60.3775 -0.2026 179.659 1.0913 -179.3992 -178.9924 1.0796 0.6835 -179.2445 -160.7275 80.907 -44.0902 19.5983 -98.7672 136.2356 0.1341 179.9791 179.8085 -0.3465 -0.679 179.463 179.253 -0.605 -179.5448 0.8166 0.5283 -179.1103 73.2331 -45.8661 -166.2711 -170.901 69.9998 -50.4053 -46.6813 -165.7805 73.8145 -179.5994 0.1797 0.2657 -179.9552 -1.0773 179.4241 179.0767 -0.4219 -40.6061 138.9144 138.9149 -41.5646 -0.11 -179.9453 179.5262 -0.3091 -179.5693 0.9663 0.9106 -178.5538 179.7586 -0.8465 -0.7211 178.6739 -179.9315 0.1682 0.2985 -179.6017 179.8476 -0.2502 -0.3134 179.5889 -0.4447 179.8524 179.0183 -0.6846 0.073 179.9109 -179.3259 0.512 179.9004 -0.2146 -0.3969 179.4881 -179.7143 0.4007 0.4478 -179.4373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 191 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13366 NPrTT= 66547 LenC2= 11209 LenP2D= 35331. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 4.42D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00422 0.00553 0.00782 0.01421 0.01668 0.01677 0.01727 0.01777 0.01886 0.01922 0.01954 0.02004 0.02048 0.02068 0.02072 0.02076 0.02108 0.02116 0.02129 0.02132 0.02135 0.02141 0.02150 0.02174 0.02291 0.02536 0.05146 0.05407 0.05833 0.06260 0.07794 0.14947 0.15007 0.15971 0.15996 0.16000 0.16002 0.16003 0.16004 0.16008 0.16107 0.16140 0.17015 0.19149 0.19566 0.21842 0.22045 0.22500 0.22756 0.23468 0.23522 0.23769 0.24567 0.24945 0.24988 0.25004 0.25126 0.25539 0.26257 0.26907 0.28522 0.30031 0.31806 0.32860 0.33037 0.33205 0.33559 0.34430 0.34467 0.34560 0.34609 0.34696 0.34733 0.34759 0.34818 0.35058 0.36724 0.38789 0.39276 0.39749 0.40515 0.41259 0.41600 0.41777 0.42038 0.44745 0.45479 0.46086 0.46289 0.47479 0.48750 0.50070 0.51076 0.52323 0.56363 RFO step: Lambda=-7.43267525D-08. 1 2 3 0.00160424 0.00000159 0.00000000 0.00000102 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.85187 3.44075 3.44280 2.76160 1.87640 2.61072 2.56347 2.72542 2.88489 2.63338 2.74247 2.70789 2.91620 2.09745 2.70894 2.71890 2.06086 2.81807 2.64054 2.07020 2.68892 2.68713 2.07915 2.07727 2.62632 2.06459 2.69326 2.06649 2.66023 2.06631 2.66558 2.06731 2.66422 2.06688 2.66061 2.06664 1.89111 2.07393 2.11207 2.07864 2.09219 2.03733 2.17630 2.06953 1.88364 1.93524 1.91925 1.90219 1.91981 1.90363 2.14964 2.04552 2.08802 2.10671 2.05598 2.12041 2.12000 2.03860 2.12458 2.11511 2.10297 2.06502 2.08184 2.13600 2.06534 1.92120 1.83629 1.83341 1.94317 1.97725 1.94389 2.08231 2.06227 2.13860 2.07813 2.11191 2.09313 2.08879 2.06118 2.13320 2.11681 2.05990 2.10648 2.11353 2.11112 2.05849 2.07260 2.10862 2.10197 2.07470 2.10665 2.10183 2.08115 2.07866 2.12337 -3.07928 -0.99708 1.10962 -0.00665 3.13215 0.01380 -3.13298 -3.10197 0.04694 0.01400 -3.12027 -2.83052 1.34963 -0.73659 0.33690 -1.76614 2.43083 -0.00762 3.12051 3.10865 -0.04641 -0.00727 3.13718 3.12747 -0.01127 -3.14095 0.01474 0.00808 -3.11941 1.14878 -0.88061 -3.08761 -3.06339 1.19041 -1.01659 -0.96716 -2.99654 1.07965 -3.13376 0.00445 0.00515 -3.13983 -0.00683 3.14021 -3.13445 0.01259 -0.06585 3.07291 3.07055 -0.07388 0.00124 -3.13494 3.12903 -0.00715 -3.13989 0.00337 0.00442 -3.13551 3.14097 -0.00990 -0.00344 3.12888 3.14156 0.00451 0.00352 -3.13354 3.13825 -0.00781 -0.00870 3.12843 -0.00162 3.14006 3.13826 -0.00325 -0.00031 3.13861 -3.13290 0.00602 3.14083 -0.00231 -0.00084 3.13920 -3.13988 0.00326 0.00438 -3.13566 0.00003 0.00004 0.00007 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00004 -0.00001 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00019 0.00026 0.00016 0.00003 0.00011 0.00001 -0.00002 -0.00013 0.00000 0.00000 -0.00005 0.00007 0.00000 -0.00006 -0.00001 -0.00002 0.00001 0.00005 0.00000 -0.00004 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00006 -0.00001 -0.00002 -0.00001 -0.00006 -0.00010 0.00001 -0.00006 0.00004 0.00007 -0.00004 -0.00004 0.00000 -0.00010 0.00003 0.00008 0.00011 -0.00011 -0.00001 -0.00004 0.00004 0.00001 0.00009 -0.00010 0.00008 -0.00009 0.00001 0.00003 0.00007 -0.00009 -0.00004 0.00003 0.00001 -0.00012 -0.00001 -0.00011 0.00000 0.00002 0.00022 -0.00004 -0.00001 0.00005 -0.00005 -0.00006 0.00010 -0.00007 0.00001 0.00006 0.00001 0.00009 -0.00010 0.00001 -0.00007 0.00006 -0.00007 0.00004 0.00003 -0.00007 0.00005 0.00002 -0.00006 -0.00005 0.00011 -0.00131 -0.00128 -0.00146 -0.00004 0.00004 0.00005 -0.00020 0.00002 -0.00003 -0.00011 -0.00016 -0.00030 -0.00021 -0.00019 -0.00016 -0.00008 -0.00006 0.00013 0.00012 0.00000 -0.00001 0.00007 -0.00001 0.00012 0.00004 -0.00002 -0.00006 -0.00007 -0.00010 0.00031 0.00041 0.00010 0.00030 0.00039 0.00008 0.00041 0.00051 0.00020 -0.00005 -0.00006 0.00002 0.00002 -0.00010 0.00016 -0.00009 0.00017 0.00081 0.00078 0.00057 0.00054 0.00003 -0.00002 0.00007 0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00002 -0.00005 -0.00005 -0.00007 -0.00004 -0.00006 -0.00004 -0.00005 0.00002 0.00003 0.00007 0.00008 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00002 0.00004 0.00005 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00013 0.00004 0.00011 -0.00008 -0.00007 -0.00005 0.00001 0.00006 -0.00001 -0.00007 -0.00007 0.00002 -0.00004 0.00000 0.00009 0.00000 0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 -0.00001 0.00004 -0.00001 -0.00005 -0.00003 -0.00004 -0.00002 0.00006 0.00014 -0.00005 0.00006 -0.00001 -0.00007 0.00002 0.00005 -0.00016 -0.00004 0.00001 0.00005 0.00006 0.00008 -0.00002 0.00005 -0.00003 0.00003 -0.00005 0.00002 -0.00014 0.00010 0.00005 0.00000 -0.00006 0.00006 0.00004 -0.00005 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00006 -0.00005 -0.00007 0.00011 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-0.00007 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00007 0.00005 0.00000 -0.00004 0.00002 -0.00004 -0.00001 -0.00003 -0.00003 -0.00010 -0.00003 0.00007 -0.00001 0.00000 -0.00001 -0.00011 -0.00004 -0.00006 -0.00004 0.00000 0.00004 -0.00003 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00016 -0.00014 0.00004 0.00013 0.00017 -0.00003 -0.00003 0.00001 0.00002 0.00004 0.00003 -0.00007 -0.00006 0.00001 0.00005 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00014 -0.00004 -0.00010 -0.00001 0.00008 0.00017 -0.00011 0.00009 0.00002 -0.00012 -0.00003 0.00015 -0.00016 -0.00002 0.00018 0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00002 -0.00013 0.00004 0.00009 -0.00013 0.00009 0.00004 -0.00007 -0.00015 0.00022 -0.00222 -0.00225 -0.00235 0.00000 -0.00024 0.00023 -0.00030 0.00004 -0.00003 0.00013 0.00006 -0.00029 -0.00010 -0.00024 -0.00039 -0.00019 -0.00034 0.00009 -0.00007 0.00018 0.00002 -0.00019 0.00006 -0.00012 0.00013 0.00003 0.00001 -0.00004 -0.00006 0.00044 0.00057 0.00028 0.00024 0.00037 0.00008 0.00050 0.00064 0.00034 0.00011 0.00018 -0.00013 -0.00005 -0.00028 0.00028 -0.00012 0.00044 0.00241 0.00272 0.00187 0.00219 -0.00005 -0.00001 -0.00003 0.00001 -0.00003 0.00004 -0.00033 -0.00025 -0.00008 0.00006 0.00023 0.00037 0.00011 0.00003 0.00004 -0.00004 -0.00002 0.00006 -0.00007 0.00001 0.00020 0.00021 0.00012 0.00013 0.00000 0.00009 -0.00014 -0.00005 -0.00011 0.00003 -0.00012 0.00003 0.00000 -0.00014 -0.00008 -0.00022 3.85210 3.44098 3.44317 2.76168 1.87636 2.61078 2.56349 2.72546 2.88476 2.63331 2.74240 2.70787 2.91623 2.09745 2.70897 2.71890 2.06086 2.81814 2.64059 2.07020 2.68888 2.68714 2.07911 2.07726 2.62629 2.06455 2.69315 2.06645 2.66030 2.06630 2.66558 2.06730 2.66411 2.06684 2.66056 2.06661 1.89110 2.07397 2.11203 2.07865 2.09222 2.03732 2.17629 2.06955 1.88348 1.93509 1.91928 1.90232 1.91998 1.90360 2.14961 2.04553 2.08803 2.10674 2.05602 2.12034 2.11994 2.03861 2.12463 2.11514 2.10298 2.06498 2.08184 2.13598 2.06536 1.92106 1.83626 1.83332 1.94317 1.97734 1.94406 2.08220 2.06236 2.13862 2.07800 2.11188 2.09329 2.08863 2.06116 2.13338 2.11682 2.05989 2.10647 2.11355 2.11108 2.05852 2.07247 2.10866 2.10206 2.07457 2.10674 2.10187 2.08109 2.07851 2.12359 -3.08150 -0.99933 1.10727 -0.00665 3.13191 0.01403 -3.13328 -3.10194 0.04691 0.01413 -3.12021 -2.83081 1.34954 -0.73683 0.33651 -1.76633 2.43049 -0.00753 3.12043 3.10883 -0.04639 -0.00746 3.13724 3.12735 -0.01114 -3.14092 0.01476 0.00804 -3.11946 1.14922 -0.88003 -3.08732 -3.06316 1.19078 -1.01651 -0.96665 -2.99590 1.07999 -3.13365 0.00463 0.00502 -3.13989 -0.00711 3.14048 -3.13457 0.01303 -0.06344 3.07563 3.07242 -0.07169 0.00119 -3.13494 3.12900 -0.00714 -3.13993 0.00341 0.00409 -3.13576 3.14088 -0.00984 -0.00321 3.12925 -3.14151 0.00454 0.00355 -3.13359 3.13823 -0.00775 -0.00876 3.12844 -0.00141 3.14027 3.13839 -0.00312 -0.00030 3.13870 -3.13303 0.00597 3.14072 -0.00228 -0.00096 3.13923 -3.13987 0.00313 0.00430 -3.13589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.008287 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.340445e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 14 17 22 8 32 9 11 7 8 10 9 12 14 23 15 11 24 13 16 25 18 19 26 27 17 28 17 29 20 30 21 31 22 33 22 34 2.0383 1.8208 1.8219 1.4614 0.9929 1.3815 1.3565 1.4422 1.5266 1.3935 1.4513 1.433 1.5432 1.1099 1.4335 1.4388 1.0906 1.4913 1.3973 1.0955 1.4229 1.422 1.1002 1.0992 1.3898 1.0925 1.4252 1.0935 1.4077 1.0934 1.4106 1.094 1.4098 1.0937 1.4079 1.0936 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 9 7 7 8 6 6 9 4 4 4 6 6 14 5 5 7 6 6 11 5 5 10 7 7 16 11 11 18 1 1 1 8 8 26 9 9 17 12 12 17 2 2 15 13 13 20 13 13 21 18 18 22 19 19 22 3 3 20 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 32 11 8 10 10 9 12 12 6 14 23 14 23 23 7 15 15 11 24 24 10 13 13 16 25 25 18 19 19 8 26 27 26 27 27 17 28 28 17 29 29 15 16 16 20 30 30 21 31 31 22 33 33 22 34 34 20 21 21 108.3524 118.8272 121.0125 119.0974 119.8738 116.7301 124.6931 118.5755 107.9249 110.8808 109.9647 108.9875 109.997 109.0697 123.1653 117.1999 119.6346 120.7054 117.7992 121.4908 121.467 116.8031 121.7292 121.187 120.4911 118.3171 119.2809 122.3837 118.3352 110.0766 105.212 105.0468 111.3356 113.2884 111.3764 119.3077 118.1593 122.5326 119.0679 121.0036 119.9277 119.6787 118.0972 122.2236 121.2841 118.0233 120.6925 121.0966 120.9583 117.9431 118.7514 120.8148 120.4338 118.8718 120.7022 120.4259 119.2413 119.0983 121.6603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 32 32 32 11 11 9 9 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 12 12 6 6 9 9 4 4 4 6 6 6 23 23 23 5 5 7 7 6 6 24 24 5 5 10 10 7 7 25 25 11 11 19 19 11 11 18 18 9 9 28 28 12 12 29 29 13 13 30 30 13 13 31 31 18 18 33 33 19 19 34 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 9 9 11 11 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 14 23 7 15 10 13 9 12 9 12 4 14 23 4 14 23 11 24 11 24 5 15 5 15 16 25 16 25 1 26 27 1 26 27 1 26 27 17 28 17 28 5 13 5 13 18 19 18 19 17 29 17 29 20 30 20 30 21 31 21 31 2 16 2 16 2 15 2 15 22 33 22 33 22 34 22 34 3 21 3 21 3 20 3 -176.4295 -57.1287 63.5767 -0.3813 179.4588 0.7905 -179.5067 -177.73 2.6895 0.8019 -178.7786 -162.1766 77.3283 -42.2032 19.3027 -101.1924 139.2761 -0.4365 178.7919 178.1125 -2.6591 -0.4166 179.7471 179.1907 -0.6457 -179.9634 0.8446 0.4632 -178.7287 65.82 -50.455 -176.9068 -175.5195 68.2055 -58.2463 -55.414 -171.6889 61.8593 -179.551 0.2548 0.295 -179.8992 -0.3912 179.9207 -179.5907 0.7211 -3.7726 176.065 175.9294 -4.233 0.0713 -179.6186 179.2804 -0.4096 -179.9026 0.193 0.2532 -179.6512 179.964 -0.5673 -0.1969 179.2718 -180.0016 0.2581 0.2014 -179.5388 179.8084 -0.4474 -0.4983 179.2459 -0.0926 179.912 179.8093 -0.1861 -0.0176 179.8291 -179.5018 0.3448 179.9563 -0.1325 -0.0483 179.8629 -179.9018 0.1869 0.2511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.99799999999976 AuxInfo=1/0/N:18,19,20,21,16,12,15,10,14,13,22,17,7,6,11,9,8,1,3,2,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2/rA:34BrClClON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;s6;s5s10;s7;s11;s1s8;s9;s12;s2s15s16;s13;s13;s18;s19;s3s20s21;s8;s10;s12;s14;s14;s15;s16;s18;s19;s4;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.568417 0.000000 11.507925 11.548798 0.000000 3.327584 8.146807 8.686522 0.000000 6.966072 5.092813 6.712685 4.929168 0.000000 4.249313 5.961483 8.166302 2.355034 2.830224 0.000000 4.951649 4.526967 8.779887 3.685891 2.468808 1.435900 0.000000 2.878405 6.887878 9.203172 1.436717 4.348055 1.517934 2.556740 0.000000 6.306169 4.008472 8.086725 4.771519 1.389354 2.442832 1.426753 3.842993 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5.078989 4.008678 4.962932 7.234903 6.657410 8.498438 8.011192 8.819707 2.568724 4.249023 2.472771 1.816732 0.000000 8.424829 2.953727 8.736097 7.026993 2.594225 4.636510 3.472793 6.022525 2.174117 4.807457 3.948287 3.937886 4.860836 6.525157 1.092531 3.466396 2.181342 4.684114 6.254118 5.945485 7.256982 7.106458 6.203463 5.877165 5.033060 6.776866 6.061309 0.000000 6.390392 2.903968 12.149351 6.507292 5.324742 4.714449 3.461707 5.105489 3.945066 5.900187 6.140453 2.173120 7.588332 5.268583 3.444269 1.093538 2.186817 8.117535 8.647963 9.520943 9.982314 10.351703 4.631429 6.828833 2.480398 6.089755 4.457621 4.359686 0.000000 9.142913 6.723386 4.974703 6.814008 2.406368 5.031385 4.893426 6.503160 3.702334 4.121080 2.687034 6.157588 2.163860 7.149700 4.220680 6.464842 5.609903 1.093443 3.425571 2.179157 3.919467 3.424482 7.144576 4.737585 7.085342 6.914102 7.193529 3.772205 7.537304 0.000000 6.970168 9.198512 4.944513 4.059580 4.136176 4.034725 5.112903 4.712779 5.089023 2.696625 2.801915 6.480298 2.195270 5.483971 6.436888 7.553743 7.510269 3.445921 1.093975 3.922872 2.152361 3.407757 5.595634 2.033746 6.849781 5.011071 6.180498 6.724875 8.571953 4.342916 0.000000 2.788055 9.033213 9.798013 0.992949 5.978151 3.281079 4.537765 2.008817 5.736867 3.686530 5.120499 4.998625 5.997734 2.625502 7.008299 6.390997 7.256357 7.392222 5.780367 8.393139 7.005902 8.205687 2.395175 3.199713 4.502292 2.883226 3.656943 7.904786 6.964268 7.794706 4.853659 0.000000 11.064577 9.131306 2.926173 8.495616 4.846606 7.155338 7.282604 8.506433 6.194288 5.986356 4.694741 8.611880 3.460199 9.150069 6.732750 8.986446 8.122090 2.180703 3.922966 1.093745 3.448376 2.178561 9.248130 6.243893 9.483552 8.730050 9.349151 6.188630 10.061683 2.526151 5.016489 9.439446 0.000000 9.310159 11.051615 2.920753 6.459668 5.872765 6.456168 7.396337 7.191207 7.079606 5.076133 4.732244 8.808634 3.459035 7.878215 8.274700 9.763867 9.502696 3.919791 2.181958 3.448500 1.093621 2.176653 8.071725 4.511356 9.270170 7.278576 8.555571 8.299551 10.822298 5.013073 2.481712 7.166118 4.347045 0.000000 0.1810630 0.0914263 0.0618306 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= 240 241 241 241 241 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 13366 NPrTT= 66547 LenC2= 11146 LenP2D= 35024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 4.38D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 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= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1716.93751446430 -1717.00620975028 -0.068695285979 -1717.22985434980 -0.223644599523 -1717.22252785875 0.007326491052 -1717.26064306750 -0.038115208753 -1717.26915730796 -0.008514240457 -1717.26927439677 -0.000117088810 -1717.26932086969 -0.000046472924 -1717.26932607609 -0.000005206398 -1717.26932636280 -0.000000286713 -1717.26932643080 -0.000000067997 -1717.26932643841 -0.000000007606 -1717.26932643855 -0.000000000142 -1717.26932643869 -0.000000000143 -1717.26932643860 0.000000000090 -1717.26932644 15 1.702888589252e+03 -7.660537645154e+03 2.428054483169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=593747682. IVT= 226113 IEndB= 226113 NGot= 939524096 MDV= 354768648 LenX= 354768648 LenY= 354700086 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= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.20439531e-01 8.95845584e-01 9.05056890e-02 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 17 17 8 7 6 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 0.013466533 0.017275670 0.003241830 0.022534820 -0.039030533 -0.009573143 -0.045700644 -0.000517870 -0.001112497 -0.015591347 0.009570815 0.009874067 0.006867650 -0.014402154 -0.005430550 0.019084318 0.001213470 0.002035837 0.003278710 0.005573791 0.001384504 -0.000329402 -0.002611937 0.005411582 -0.011055671 -0.011008161 -0.004306367 -0.018521078 -0.000140246 0.001323056 -0.002287611 0.009227198 0.001631226 -0.006896877 0.016257498 0.003862266 0.012963747 -0.000181842 0.000277798 -0.007420144 -0.018633826 -0.015791782 -0.019364398 0.006329353 0.001245526 0.007721674 -0.010199631 -0.002422566 -0.000114124 0.024289079 0.006267940 0.003253393 -0.006226819 -0.005550103 0.002407319 0.006004937 0.003254171 0.001196429 -0.004789944 -0.006205838 -0.001158625 0.004086010 0.006394027 0.021321466 0.000876635 0.001293406 0.000712538 -0.001778759 -0.008734804 0.002768566 -0.001397221 -0.000128786 0.003284798 0.001070031 0.000346431 0.001625284 -0.000600356 0.004995705 0.002077448 0.002296645 0.002680479 -0.000434951 0.000975757 0.000279322 0.002016700 -0.000021780 0.000196611 0.001591534 0.000108366 0.000294547 0.001288540 0.001080726 0.001888511 0.003653702 0.005393421 0.001109943 -0.002056627 -0.000844938 -0.001709392 -0.002183669 0.000756615 0.001677047 0.045700644 0.009833379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1717.28704332176 -1717.28713909262 -0.000095770863 -1717.28713927905 -0.000000186429 -1717.28713944593 -0.000000166876 -1717.28713955457 -0.000000108640 -1717.28713956632 -0.000000011757 -1717.28713956644 -0.000000000117 -1717.28713956646 -0.000000000017 -1717.28713956651 -0.000000000052 -1717.28713957 9 1.701914610097e+03 -7.609620784294e+03 2.403032417945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=593747682. IVT= 226113 IEndB= 226113 NGot= 939524096 MDV= 354768648 LenX= 354768648 LenY= 354700086 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= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 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 O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714614 -100.708314 -18.789046 -14.012658 -9.998479 -9.985080 -9.978249 -9.976145 -9.969162 -9.967487 -9.955122 -9.949112 -9.941142 -9.940784 -9.934133 -9.932114 -9.929272 -9.928994 -9.928490 -9.926978 -9.920145 -9.193609 -9.187335 -7.019414 -7.013035 -7.005687 -7.005200 -6.999482 -6.998969 -0.963123 -0.888660 -0.823404 -0.816268 -0.790163 -0.776339 -0.769416 -0.756903 -0.717793 -0.699379 -0.692540 -0.688784 -0.672179 -0.613648 -0.600529 -0.586950 -0.567447 -0.557194 -0.538303 -0.510237 -0.495031 -0.481395 -0.469029 -0.451425 -0.444446 -0.435168 -0.426349 -0.423848 -0.413301 -0.410021 -0.406476 -0.393731 -0.392947 -0.389471 -0.386370 -0.364077 -0.358300 -0.350734 -0.345612 -0.340929 -0.333162 -0.323786 -0.312491 -0.310677 -0.293665 -0.282516 -0.280004 -0.273530 -0.272596 -0.266091 -0.256055 -0.249643 -0.246569 -0.228999 -0.223731 -0.216769 -0.114064 -0.084995 -0.076030 -0.056410 -0.046682 -0.028497 -0.026037 -0.018321 0.012124 0.019220 0.023529 0.036339 0.052681 0.076859 0.085370 0.090130 0.100779 0.103578 0.112881 0.121230 0.126948 0.129423 0.139157 0.139720 0.142370 0.147863 0.157545 0.158393 0.168119 0.170801 0.182506 0.199613 0.202319 0.214212 0.216470 0.226218 0.240203 0.245078 0.254000 0.257548 0.262052 0.264271 0.266430 0.277959 0.283178 0.288217 0.292287 0.302530 0.309725 0.311524 0.316339 0.321177 0.326544 0.334935 0.339836 0.344176 0.345744 0.355472 0.357688 0.363251 0.366508 0.372428 0.375156 0.384443 0.389686 0.391762 0.395205 0.401866 0.404530 0.409126 0.412881 0.419396 0.424888 0.437004 0.438154 0.443715 0.451340 0.461735 0.468152 0.484803 0.496324 0.504070 0.509985 0.511792 0.523942 0.537645 0.552697 0.562886 0.571501 0.578067 0.594300 0.602307 0.609614 0.623303 0.628176 0.639146 0.660006 0.664965 0.670594 0.684068 0.694460 0.699071 0.709518 0.716041 0.750880 0.759440 0.771264 0.773573 0.787054 0.819152 0.826766 0.842554 0.875581 0.892806 0.901126 0.925532 0.938558 0.951364 0.956327 0.968505 0.983642 0.991634 0.998624 1.004364 1.020356 1.028566 1.042215 1.086646 1.108722 1.112476 1.128335 1.141083 1.154231 1.179239 1.214411 1.222109 1.249914 1.288767 1.297579 1.320209 1.349858 1.430408 1.444465 1.486425 1.507799 1.698610 5.863896 5.869558 5.897962 5.899519 5.902209 5.904797 6.584279 8.799989 8.812799 22.248101 22.383843 22.457948 22.504586 22.518336 22.548116 22.557081 22.583137 22.589928 22.606684 22.678922 22.682997 22.691918 22.714843 22.750385 22.765546 22.787319 31.558140 41.496272 217.701607 217.716230 137.016876 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-0.00115 0.01072 -0.00112 -0.00142 0.00468 -0.00627 0.00284 0.00091 -0.00074 0.00761 -0.21948 0.00896 -0.00268 -0.00203 -0.02551 -0.01251 -0.13868 -0.21040 -0.27567 0.11005 0.04437 0.03497 0.02461 -0.03073 -0.01732 0.01005 -0.61725 0.47216 0.14428 0.05165 0.09536 0.43638 -0.04281 0.39107 -0.41544 -0.01781 0.25956 -0.10974 -0.13826 -0.16352 -0.01721 -0.82086 -0.24095 -0.22167 0.24706 -0.03924 0.16584 -0.13048 -0.14793 1.05547 0.30704 -0.34965 1.27913 -0.06184 -0.23607 0.24856 -0.23053 0.59919 1.23084 0.95342 1.53942 -0.49773 -0.62623 -0.42110 0.08313 0.66999 -0.26681 -0.61795 -0.22974 -0.08425 -0.19199 0.32287 -0.52983 -0.87531 -1.02869 -0.17039 -0.57504 -0.09219 -0.02879 -0.14415 0.19419 0.24463 -0.14239 -0.18327 -0.57421 -0.04771 0.48870 -0.02875 -0.05949 0.69205 0.44202 0.54606 -0.03445 1.76215 -0.37215 1.24123 -1.91314 -0.51699 0.56975 -0.16642 0.42165 -0.29149 -0.14748 -0.19093 -0.02346 0.53101 1.41665 -0.11618 -0.56160 -0.08159 -0.42077 -0.96060 -0.35543 -0.73919 -0.30606 -0.23683 -0.07375 0.30768 -0.09431 0.50877 0.06578 -1.17068 -1.01862 0.34278 0.65648 -0.40399 0.13577 1.24293 1.03597 -1.04286 0.91083 -0.26919 0.54441 -1.56111 0.50685 -0.85255 -0.26639 0.55680 0.89819 -0.42480 -1.74438 -0.09956 -2.76437 -0.11627 -0.41108 -1.11853 1.39033 1.28016 0.05135 -0.00053 -0.00035 -0.00771 0.01521 0.09526 -0.02707 -0.08530 -0.13841 -0.18243 -0.03351 -0.04572 -0.02886 -0.05824 0.02427 0.01126 -0.12398 -0.02102 0.04309 -0.03614 0.02446 -0.00945 -0.00270 -0.01642 -0.02383 0.06935 -0.07654 0.02527 -0.00168 -0.03022 -0.03617 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.21449 0.76953 1.23064 1.10038 1.32234 0.44457 0.32979 0.53349 0.02287 0.02348 0.02152 0.74384 1.22401 0.97469 1.01020 1.08962 0.92713 1.79880 1.78811 1.80054 0.22752 0.22847 0.22794 0.87415 0.73678 0.89025 0.87783 0.68241 0.93923 0.74383 1.22402 0.97463 1.01030 1.08845 0.92830 1.78189 1.80317 1.80246 0.22890 0.22732 0.22778 0.65813 0.92823 0.91472 0.56475 0.96892 0.97584 1.13234 0.85946 0.94285 0.92769 1.13914 1.04794 1.25444 0.41761 0.27170 0.46675 1.15972 0.83027 0.88173 0.77362 0.97764 1.07514 0.87867 0.00309 0.20104 0.27594 1.17438 0.81377 0.75329 0.42020 0.93238 0.87768 0.77654 -0.12984 -0.16813 0.16499 1.17430 0.81375 0.74868 0.48420 0.91841 0.89746 0.80501 -0.16138 -0.12303 0.17172 1.17440 0.81397 0.73665 0.62516 0.86619 0.83648 0.85688 0.11348 0.05917 0.10014 1.17437 0.81377 0.76332 0.41000 0.87073 0.91229 0.79861 0.14265 0.01114 0.18756 1.17431 0.81384 0.74637 0.60204 0.92843 0.92745 0.77754 0.05735 0.18544 0.21366 1.17440 0.81376 0.76720 0.41423 0.92266 0.87061 0.77094 -0.06839 0.09576 0.21105 1.17435 0.81398 0.74994 0.56726 0.91769 0.91589 0.78798 0.05473 0.15913 0.24147 1.17435 0.81382 0.75378 0.46157 0.90026 0.89885 0.80526 -0.11154 -0.19258 0.13186 1.17451 0.81405 0.73212 0.82266 0.88902 0.78336 0.90373 0.27447 0.19166 0.14015 1.17436 0.81394 0.75265 0.55290 0.91619 0.91924 0.78657 -0.02344 0.19506 0.21157 1.17438 0.81404 0.75206 0.54670 0.95009 0.88352 0.78125 0.17563 -0.01425 0.19482 1.17450 0.81395 0.74946 0.67191 0.92221 0.79319 0.81801 -0.03220 -0.01173 0.21611 1.17439 0.81397 0.75560 0.55751 0.92639 0.91118 0.76978 0.06030 0.17658 0.20986 1.17437 0.81399 0.75183 0.56669 0.91881 0.90742 0.78697 0.04739 0.17191 0.22369 1.17438 0.81405 0.75158 0.53936 0.92098 0.90178 0.79597 -0.00184 0.11322 0.20980 1.17437 0.81404 0.75094 0.53339 0.92385 0.89751 0.79829 0.05004 0.08568 0.20063 1.17452 0.81395 0.75291 0.64773 0.75047 0.93423 0.84121 -0.04413 0.03554 0.20527 0.51330 0.23968 0.51062 0.21170 0.51590 0.24580 0.50613 0.18226 0.50940 0.18392 0.50750 0.20182 0.51106 0.22828 0.50913 0.20290 0.51749 0.25209 0.47945 0.15696 0.51141 0.23176 0.51154 0.23211 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Br Cl Cl O N C 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 -0.013098 -0.041512 -0.051650 -0.459915 -0.056851 0.384748 0.270880 -0.182534 -0.084424 -0.426431 0.027780 -0.382403 0.364374 -0.725729 -0.299038 -0.258237 -0.115413 -0.355544 -0.363073 -0.219282 -0.228750 -0.111698 0.247021 0.277679 0.238299 0.311617 0.306676 0.290676 0.260662 0.287972 0.230425 0.363595 0.256824 0.256353 0.00000 8.73189332e-01 8.65360953e-01 1.46169196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2194 2.1995 0.3715 3.1467 -158.7784 -152.2941 -153.8169 2.1574 2.7155 3.2253 -3.8153 2.6691 1.1462 2.1574 2.7155 3.2253 69.9431 -54.7139 51.7637 -75.6832 -5.8850 36.1709 -15.5249 -11.0016 31.3330 -11.9506 -12290.1882 -5322.1521 -602.7026 -398.9148 174.2661 -287.9784 -407.7670 167.4575 -522.4529 -2911.9023 -2083.4837 -945.6937 -105.8202 130.6667 -69.2756 0 -1717.2871396 7.777E-9 3.351E-5 -2.8365808,1.9844034,0.8521775,1.604006,2.0188888,2.3979388 C01 [X(C17H12Br1Cl2N1O1)] 0.8731893 0.865361 0.1461692 @ 0.000016316 0.000021398 0.000014635 0.000009432 -0.000029864 -0.000019839 -0.000068565 0.000001874 -0.000001297 0.000010539 0.000017825 -0.000029325 0.000026690 0.000028110 -0.000006302 -0.000072999 0.000030076 0.000015784 0.000011123 -0.000040915 -0.000004774 0.000019834 -0.000016751 0.000001399 0.000002968 0.000051827 -0.000006906 0.000063164 -0.000009338 -0.000011865 -0.000024858 -0.000007089 0.000053940 -0.000009951 0.000002677 -0.000000676 -0.000028392 -0.000018984 0.000000813 -0.000047712 -0.000040469 -0.000010352 0.000014416 -0.000076025 -0.000026895 0.000044329 -0.000049520 -0.000023496 -0.000055867 0.000114760 0.000043058 0.000021315 0.000022259 -0.000007269 0.000021710 -0.000004878 -0.000012793 -0.000087397 -0.000007126 -0.000006904 -0.000068685 0.000015570 0.000013432 0.000178877 -0.000011594 -0.000000714 0.000003132 0.000011267 0.000004004 -0.000001481 0.000004928 -0.000006673 -0.000006436 0.000000118 0.000001032 0.000009166 0.000006194 0.000010345 0.000009690 0.000005764 0.000002693 0.000014908 0.000004830 -0.000002405 -0.000013030 0.000008385 0.000002239 0.000005263 0.000007291 -0.000001060 -0.000002440 -0.000007487 -0.000001404 -0.000010696 -0.000034183 0.000019226 0.000009420 0.000010245 0.000005134 0.000006214 -0.000011176 -0.000006784 384.99799999999976 AuxInfo=1/0/N:18,19,20,21,16,12,15,10,14,13,22,17,7,6,11,9,8,1,3,2,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2/rA:34BrClClON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;s6;s5s10;s7;s11;s1s8;s9;s12;s2s15s16;s13;s13;s18;s19;s3s20s21;s8;s10;s12;s14;s14;s15;s16;s18;s19;s4;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000237140 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H12BrCl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.99799999999976 0 1 AuxInfo=1/0/N:18,19,20,21,16,12,15,10,14,13,22,17,7,6,11,9,8,1,3,2,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2/rA:34BrClClON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;s6;s5s10;s7;s11;s1s8;s9;s12;s2s15s16;s13;s13;s18;s19;s3s20s21;s8;s10;s12;s14;s14;s15;s16;s18;s19;s4;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3161.inp" -scrdir="/scratch/" chk=000237140-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 000237140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 79 35 35 16 14 12 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 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000067 0.112361 0.029624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.264219e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1787.3866211576 261 595 261 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.99799999999976 AuxInfo=1/0/N:18,19,20,21,16,12,15,10,14,13,22,17,7,6,11,9,8,1,3,2,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2/rA:34BrClClON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;s6;s5s10;s7;s11;s1s8;s9;s12;s2s15s16;s13;s13;s18;s19;s3s20s21;s8;s10;s12;s14;s14;s15;s16;s18;s19;s4;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.852631 0.000000 11.765934 11.680691 0.000000 3.320611 8.350805 8.985560 0.000000 7.067878 5.182957 6.834534 5.016377 0.000000 4.331834 6.092615 8.391460 2.416495 2.858772 0.000000 5.070124 4.652292 8.965087 3.758866 2.491666 1.442230 0.000000 2.948853 7.052585 9.444959 1.461378 4.384495 1.526620 2.584449 0.000000 6.434139 4.120439 8.207217 4.857289 1.381531 2.463535 1.451251 3.883856 0.000000 5.234741 6.829759 7.023828 2.711747 2.438835 1.393524 2.444716 2.528188 2.773819 0.000000 6.565168 6.424527 6.137533 4.139722 1.356528 2.461620 2.829660 3.860065 2.357128 1.438781 0.000000 4.924515 4.094619 10.388789 4.429209 3.767957 2.546758 1.432954 3.047732 2.479693 3.789012 4.258703 0.000000 7.686400 7.598317 4.646696 5.043937 2.426604 3.833500 4.320578 5.086693 3.704328 2.559433 1.491259 5.748174 0.000000 2.038320 7.329681 10.100333 2.474806 5.079496 2.499002 3.247872 1.543188 4.508756 3.418728 4.640637 3.448008 5.831488 0.000000 7.414913 2.784343 9.070115 6.176793 2.402931 3.782971 2.493679 5.076191 1.433509 4.207090 3.648149 2.845540 4.826332 5.570435 0.000000 6.133771 2.791187 11.056086 5.817963 4.232021 3.812493 2.465672 4.444669 2.851800 4.907953 5.063293 1.397313 6.501897 4.732810 2.464773 0.000000 7.266243 1.820767 10.435980 6.546925 3.673337 4.271853 2.831845 5.272242 2.436574 5.050231 4.792329 2.432858 6.089726 5.636672 1.389788 1.425211 0.000000 8.957824 7.605116 4.103218 6.427829 2.800213 4.975649 5.150220 6.345146 4.180582 3.838506 2.514789 6.517351 1.422912 7.030235 4.968500 7.026577 6.337331 0.000000 7.753387 8.921378 4.104072 4.918463 3.743605 4.403667 5.238653 5.351369 4.905752 3.010926 2.552898 6.661512 1.421967 6.100877 6.137833 7.585244 7.335666 2.442813 0.000000 10.094163 8.894144 2.795746 7.460969 4.207354 6.259550 6.537196 7.551113 5.587305 5.024046 3.818669 7.916724 2.467129 8.222021 6.325770 8.431007 7.705938 1.407735 2.829253 0.000000 9.036531 10.052349 2.792174 6.199750 4.891924 5.813712 6.609424 6.733316 6.154159 4.420918 3.845105 8.038677 2.466488 7.439234 7.288217 8.907244 8.553367 2.826208 1.410562 2.460426 0.000000 10.109213 10.020915 1.821851 7.343268 5.055160 6.589938 7.143711 7.696627 6.416999 5.236170 4.315727 8.568455 2.824848 8.379638 7.347744 9.259240 8.694413 2.424600 2.426898 1.409844 1.407936 0.000000 3.045385 6.846563 10.292383 2.115468 4.902518 2.172878 2.779255 1.109925 4.179205 3.349595 4.572615 2.791456 5.872499 2.175450 5.189362 4.133663 5.147859 7.075740 6.212437 8.323598 7.599803 8.531147 0.000000 5.120114 7.907982 6.810221 2.280438 3.425668 2.132782 3.424590 2.687145 3.864312 1.090562 2.213295 4.671937 2.813174 3.547094 5.297505 5.882466 6.117631 4.222095 2.710489 5.200577 4.062191 5.114577 3.605818 0.000000 4.116640 4.936919 11.074997 4.128636 4.680488 2.820136 2.201487 2.726799 3.481292 4.197723 4.953619 1.095504 6.435307 3.006779 3.940629 2.145892 3.419555 7.344026 7.187221 8.722248 8.591788 9.255136 2.201629 4.902927 0.000000 2.557767 7.886542 9.510996 2.684369 5.096685 2.826683 3.738366 2.197141 4.779470 3.330740 4.493411 4.218893 5.492871 1.100239 5.925561 5.461115 6.183668 6.695168 5.633341 7.788880 6.892784 7.854385 3.097816 3.282691 3.965733 0.000000 2.554691 6.551149 10.574238 3.446779 5.027315 2.773498 3.011975 2.220605 4.239922 3.865625 4.874412 2.891002 6.174447 1.099243 5.078989 4.008678 4.962932 7.234903 6.657410 8.498438 8.011192 8.819706 2.568725 4.249023 2.472771 1.816733 0.000000 8.424829 2.953728 8.736097 7.026994 2.594225 4.636510 3.472793 6.022526 2.174118 4.807458 3.948287 3.937886 4.860836 6.525158 1.092532 3.466397 2.181342 4.684114 6.254118 5.945485 7.256982 7.106458 6.203464 5.877166 5.033061 6.776866 6.061309 0.000000 6.390392 2.903968 12.149351 6.507292 5.324742 4.714449 3.461708 5.105489 3.945066 5.900187 6.140453 2.173120 7.588333 5.268583 3.444269 1.093538 2.186818 8.117535 8.647964 9.520943 9.982314 10.351703 4.631430 6.828833 2.480398 6.089755 4.457621 4.359687 0.000000 9.142912 6.723387 4.974702 6.814008 2.406368 5.031385 4.893426 6.503160 3.702333 4.121080 2.687034 6.157588 2.163860 7.149700 4.220680 6.464843 5.609903 1.093442 3.425571 2.179156 3.919467 3.424482 7.144576 4.737585 7.085341 6.914102 7.193529 3.772205 7.537305 0.000000 6.970168 9.198512 4.944512 4.059581 4.136175 4.034726 5.112903 4.712780 5.089023 2.696625 2.801915 6.480298 2.195270 5.483972 6.436888 7.553743 7.510269 3.445920 1.093975 3.922871 2.152361 3.407757 5.595634 2.033747 6.849781 5.011071 6.180499 6.724875 8.571953 4.342916 0.000000 2.788054 9.033213 9.798013 0.992949 5.978151 3.281079 4.537766 2.008818 5.736867 3.686529 5.120499 4.998626 5.997734 2.625502 7.008300 6.390998 7.256357 7.392222 5.780368 8.393138 7.005902 8.205687 2.395175 3.199712 4.502292 2.883226 3.656943 7.904786 6.964269 7.794705 4.853659 0.000000 11.064577 9.131306 2.926172 8.495616 4.846606 7.155338 7.282604 8.506433 6.194288 5.986357 4.694741 8.611881 3.460199 9.150070 6.732750 8.986447 8.122091 2.180704 3.922966 1.093745 3.448376 2.178561 9.248131 6.243894 9.483552 8.730050 9.349151 6.188630 10.061684 2.526151 5.016489 9.439447 0.000000 9.310159 11.051616 2.920753 6.459668 5.872765 6.456168 7.396337 7.191208 7.079606 5.076132 4.732245 8.808634 3.459035 7.878215 8.274701 9.763868 9.502697 3.919791 2.181958 3.448500 1.093622 2.176654 8.071726 4.511357 9.270170 7.278575 8.555571 8.299552 10.822299 5.013073 2.481712 7.166118 4.347046 0.000000 C17H12BrCl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.99799999999976 AuxInfo=1/0/N:18,19,20,21,16,12,15,10,14,13,22,17,7,6,11,9,8,1,3,2,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2/rA:34BrClClON2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s4s6;s5s7;s6;s5s10;s7;s11;s1s8;s9;s12;s2s15s16;s13;s13;s18;s19;s3s20s21;s8;s10;s12;s14;s14;s15;s16;s18;s19;s4;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1810630 0.0914263 0.0618306 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= 13366 NPrTT= 66547 LenC2= 11146 LenP2D= 35024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 4.38D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 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= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1716.98452298116 -1717.03419651185 -0.049673530692 -1717.24338498961 -0.209188477764 -1717.22763711101 0.015747878603 -1717.27580174982 -0.048164638809 -1717.28692536100 -0.011123611183 -1717.28709600056 -0.000170639558 -1717.28715515819 -0.000059157633 -1717.28716527865 -0.000010120453 -1717.28716553399 -0.000000255345 -1717.28716567483 -0.000000140839 -1717.28716568162 -0.000000006793 -1717.28716568201 -0.000000000389 -1717.28716568205 -0.000000000039 -1717.28716568204 0.000000000010 -1717.28716568 15 1.701914519479e+03 -7.609620541207e+03 2.403032234888e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=593748106. IVT= 226537 IEndB= 226537 NGot= 939524096 MDV= 354768224 LenX= 354768224 LenY= 354699662 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= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523491 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=593532024. 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= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.05D+03 1.65D+01. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.74D+02 2.21D+00. 102 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.03D+00 1.50D-01. 102 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.13D-03 4.77D-03. 92 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.69D-07 4.61D-05. 19 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.72D-11 4.48D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 8.09D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 524 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.472 -45.685 297.806 -10.989 -17.047 98.837 717.993 -99.511 585.271 -31.220 -52.772 157.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3394.300S 2018-01-10T10:42:11.000+01:00 -100.71461 -100.70832 -18.78905 -14.01267 -9.99848 -9.98508 -9.97825 -9.97615 -9.96917 -9.96749 -9.95513 -9.94911 -9.94114 -9.94078 -9.93413 -9.93211 -9.92929 -9.92899 -9.92849 -9.92697 -9.92014 -9.19360 -9.18734 -7.01941 -7.01304 -7.00568 -7.00519 -6.99949 -6.99898 -0.96313 -0.88867 -0.82340 -0.81627 -0.79016 -0.77634 -0.76942 -0.75690 -0.71779 -0.69938 -0.69254 -0.68879 -0.67218 -0.61365 -0.60053 -0.58695 -0.56745 -0.55719 -0.53830 -0.51024 -0.49503 -0.48140 -0.46903 -0.45143 -0.44445 -0.43517 -0.42635 -0.42385 -0.41330 -0.41002 -0.40648 -0.39373 -0.39295 -0.38947 -0.38637 -0.36408 -0.35830 -0.35073 -0.34561 -0.34093 -0.33316 -0.32379 -0.31249 -0.31068 -0.29367 -0.28252 -0.28000 -0.27353 -0.27259 -0.26609 -0.25606 -0.24965 -0.24657 -0.22900 -0.22374 -0.21677 -0.11407 -0.08500 -0.07603 -0.05641 -0.04668 -0.02850 -0.02603 -0.01832 0.01214 0.01924 0.02356 0.03633 0.05269 0.07686 0.08537 0.09013 0.10078 0.10358 0.11288 0.12124 0.12695 0.12942 0.13916 0.13971 0.14237 0.14786 0.15755 0.15840 0.16811 0.17081 0.18252 0.19962 0.20233 0.21421 0.21649 0.22622 0.24021 0.24507 0.25400 0.25756 0.26204 0.26427 0.26643 0.27795 0.28318 0.28822 0.29229 0.30253 0.30971 0.31153 0.31634 0.32118 0.32655 0.33494 0.33983 0.34417 0.34574 0.35547 0.35767 0.36325 0.36649 0.37242 0.37516 0.38445 0.38968 0.39177 0.39521 0.40187 0.40452 0.40913 0.41287 0.41939 0.42489 0.43701 0.43816 0.44372 0.45134 0.46174 0.46814 0.48480 0.49632 0.50406 0.50998 0.51178 0.52394 0.53763 0.55268 0.56289 0.57151 0.57806 0.59429 0.60231 0.60960 0.62331 0.62816 0.63913 0.66000 0.66494 0.67059 0.68409 0.69444 0.69909 0.70950 0.71603 0.75089 0.75943 0.77125 0.77357 0.78706 0.81917 0.82677 0.84254 0.87557 0.89280 0.90113 0.92553 0.93856 0.95136 0.95633 0.96850 0.98364 0.99166 0.99866 1.00437 1.02036 1.02854 1.04223 1.08661 1.10872 1.11248 1.12833 1.14109 1.15424 1.17926 1.21440 1.22211 1.24991 1.28873 1.29758 1.32023 1.34982 1.43040 1.44445 1.48640 1.50777 1.69861 5.86390 5.86957 5.89794 5.89952 5.90223 5.90480 6.58427 8.80000 8.81280 22.24810 22.38385 22.45794 22.50459 22.51833 22.54812 22.55708 22.58314 22.58993 22.60668 22.67892 22.68300 22.69192 22.71484 22.75038 22.76555 22.78731 31.55813 41.49627 217.70161 217.71623 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Br Cl Cl O N C 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 -0.013106 -0.041559 -0.051646 -0.459856 -0.056942 0.384764 0.270792 -0.182661 -0.084345 -0.426480 0.027784 -0.382313 0.364502 -0.725725 -0.299142 -0.258257 -0.115295 -0.355559 -0.363137 -0.219298 -0.228720 -0.111733 0.247037 0.277730 0.238296 0.311627 0.306689 0.290703 0.260663 0.288002 0.230429 0.363593 0.256831 0.256333 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 21 22 Br Cl Cl O N C C C C C C C C C C C C C C C C C -0.013106 -0.041559 -0.051646 -0.096263 -0.056942 0.384764 0.270792 0.064376 -0.084345 -0.148749 0.027784 -0.144018 0.364502 -0.107409 -0.008440 0.002406 -0.115295 -0.067557 -0.132708 0.037533 0.027613 -0.111733 0.00000 -1.07381670e+00 -6.15965384e-01 1.51205052e-02 4.01471826e+02 -4.56853303e+01 2.97805717e+02 -1.09891320e+01 -1.70467391e+01 9.88374232e+01 -4.6851 -0.0008 0.0021 0.0022 2.0698 2.4192 9.7494 24.2131 36.8119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3397 24.1843 36.8056 56.6386 62.7749 72.7979 103.2761 122.1602 148.7722 157.6211 194.3242 200.3641 229.8669 251.1897 261.5612 285.5360 305.9991 335.2925 363.8267 378.2422 402.5311 406.9915 434.4679 443.9582 463.5454 488.5364 522.2066 553.2823 570.3451 589.1661 604.5968 626.8922 640.9265 665.5769 674.6494 716.5376 730.4438 760.8754 777.1915 820.7518 827.1802 830.3090 852.1320 885.6599 887.6026 897.1224 925.9583 956.0969 958.8664 963.5763 995.9046 997.2166 1017.6274 1051.9624 1058.2630 1070.9983 1075.1136 1111.2154 1137.5897 1152.9686 1182.7450 1197.9996 1214.4129 1228.1912 1251.9470 1259.1343 1296.1311 1298.7833 1311.3784 1354.7756 1359.5012 1382.3011 1384.5451 1398.8311 1411.0855 1425.5952 1432.2550 1481.9074 1504.8533 1534.5496 1578.3630 1591.1544 1597.4649 1609.5792 2971.6363 3065.2915 3137.0237 3151.5427 3157.1629 3159.0883 3173.0930 3174.0478 3178.0964 3182.3817 3194.6763 3530.1555 3.7444 14.7291 15.1077 6.3264 10.1781 6.4186 7.2741 5.1345 7.0142 10.2253 5.4888 7.3679 10.4642 5.9665 6.1610 6.6670 6.8971 6.0754 5.7939 1.2366 3.2079 2.8986 4.8354 5.5630 3.1613 3.2340 5.7572 5.4995 5.2357 4.5092 8.6684 7.0502 6.7512 4.8639 4.5067 5.8929 3.3558 4.6808 2.2542 1.9202 1.6586 1.7633 1.4892 5.3579 5.7786 1.4995 1.6048 1.4232 1.3580 2.0281 1.9635 2.1518 3.1717 5.2207 2.2127 3.5456 2.3442 1.3682 1.2670 1.4877 1.1959 1.2782 1.2595 1.3924 2.5388 1.4796 1.6363 1.3486 1.9568 3.9681 2.5270 2.7532 3.5399 4.1905 3.8205 1.2889 2.4038 2.7612 3.8386 9.4727 7.9032 6.7692 6.4630 7.0356 1.0837 1.0563 1.0888 1.0883 1.1112 1.0887 1.0963 1.0958 1.0972 1.0934 1.0904 1.0655 0.0002 0.0051 0.0121 0.0120 0.0236 0.0200 0.0457 0.0451 0.0915 0.1497 0.1221 0.1743 0.3258 0.2218 0.2483 0.3203 0.3805 0.4024 0.4519 0.1042 0.3062 0.2829 0.5378 0.6460 0.4002 0.4548 0.9250 0.9919 1.0035 0.9222 1.8669 1.6324 1.6340 1.2695 1.2086 1.7826 1.0549 1.5966 0.8022 0.7621 0.6687 0.7162 0.6371 2.4762 2.6823 0.7111 0.8107 0.7665 0.7356 1.1095 1.1474 1.2607 1.9352 3.4039 1.4600 2.3962 1.5965 0.9954 0.9660 1.1652 0.9857 1.0808 1.0944 1.2375 2.3445 1.3821 1.6196 1.3403 1.9827 4.2911 2.7517 3.0995 3.9981 4.8311 4.4821 1.5434 2.9053 3.5726 5.1217 13.1427 11.6003 10.0974 9.7174 10.7393 5.6385 5.8474 6.3130 6.3683 6.5259 6.4013 6.5037 6.5045 6.5293 6.5245 6.5566 7.8233 0.0006 0.0904 0.3263 0.6763 0.0301 1.1711 1.7261 0.7081 1.9370 2.6253 1.3494 3.8813 1.2027 0.1419 4.6960 1.4208 5.0008 0.7516 7.2101 129.1727 38.5845 0.3114 15.9346 13.8584 8.8323 27.0887 56.3271 15.7286 7.3524 2.5107 10.3918 3.5842 4.1631 16.8861 16.1822 11.6167 12.0751 12.3192 9.6222 11.2519 9.5271 16.0199 61.5917 76.9188 19.2186 20.3566 19.8578 2.9062 1.0535 20.2621 31.2745 31.9113 8.5967 42.1301 1.4271 28.2875 80.4754 11.9113 26.8438 21.2370 10.2863 38.3753 20.7773 9.7056 8.4437 12.7093 11.3136 14.2413 13.1799 79.3245 21.4403 45.0509 3.2140 12.1638 22.4095 34.5245 40.5920 76.2410 46.4622 41.5956 24.1936 198.2767 41.1535 42.1743 22.8855 6.1273 15.1338 7.3265 1.8418 0.3748 6.6994 3.8901 4.8483 0.8572 0.4459 16.0651 35 17 17 8 7 6 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 -0.01 0.00 0.03 0.01 0.00 -0.02 0.01 0.01 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.03 0.05 0.22 -0.02 -0.05 -0.25 0.03 0.05 0.23 -0.02 -0.05 -0.24 0.00 0.00 0.00 0.00 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