Gaussian 09 GINC-KIMIK2027 CBGUSER 000291155 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.1502999999998 0 1 AuxInfo=1/0/N:15,12,13,9,10,18,19,7,8,16,17,6,11,5,20,4,14,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:37BrSOC3C3CC3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s4;s5s7;s5s8;s2;s6;s11s12;s2;s5;s14;s14;s16;s17;s1s18s19;s6;s6;s7;s8;s9;s10;s11;s11;s12;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20260.inp" -scrdir="/scratch/" chk=000291155.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 000291155 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 79 32 16 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 1 1 1 1 1 78.9183361 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R37 R38 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 11 14 4 6 7 8 9 10 15 12 21 22 9 23 10 24 25 26 13 27 28 13 29 30 16 17 31 32 33 18 34 19 35 20 36 20 37 1.9119 1.8218 1.7597 1.3801 1.4611 1.3972 1.4114 1.3988 1.4107 1.4945 1.4955 1.106 1.1058 1.4011 1.0837 1.3882 1.0873 1.0894 1.0897 1.4866 1.1129 1.1075 1.3364 1.095 1.0937 1.3993 1.3958 1.0993 1.0992 1.0974 1.3984 1.0918 1.3995 1.0918 1.3976 1.0909 1.3966 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 11 4 3 3 7 9 9 10 3 3 3 12 12 21 4 4 9 4 4 10 5 5 7 5 5 8 2 2 2 13 13 27 6 6 13 11 11 12 2 2 16 5 5 5 31 31 32 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 6 7 8 8 10 15 15 12 21 22 21 22 22 9 23 23 10 24 24 7 25 25 8 26 26 13 27 28 27 28 28 13 29 29 12 30 30 16 17 17 31 32 33 32 33 33 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 105.3583 117.819 125.7283 112.5131 121.7586 119.421 120.9635 119.6155 103.2434 108.582 108.5637 112.5479 112.8787 110.6238 118.4272 121.9773 119.5955 118.6803 119.4676 121.8521 120.9832 120.0399 118.9769 120.7296 119.6069 119.6635 109.2027 105.9436 110.878 110.9424 113.4869 106.0987 122.9494 113.8089 123.2414 123.0223 115.1379 121.8395 116.1947 122.4853 121.2491 111.2214 111.2759 112.7113 107.3527 106.996 106.9935 119.4499 120.8784 119.6715 119.4781 121.0791 119.4413 119.0582 120.0538 120.8874 119.0804 119.9623 120.9565 119.1308 119.1882 121.681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 6 6 4 4 4 3 3 8 8 3 3 7 7 10 10 15 15 9 9 15 15 9 9 9 10 10 10 3 3 21 21 22 22 4 4 23 23 4 4 24 24 2 2 27 27 28 28 6 6 29 29 2 2 17 17 2 2 16 16 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 37 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 14 14 4 4 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 13 27 28 16 17 7 8 12 21 22 9 23 9 23 10 24 10 24 7 25 7 25 8 26 8 26 31 32 33 31 32 33 13 29 13 29 13 29 5 25 5 25 5 26 5 26 12 30 12 30 12 30 11 30 11 30 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 1 19 1 19 1 18 1 18 -89.7326 150.7209 36.0368 -140.4859 42.544 0.1634 -179.8651 179.803 60.1517 -60.173 179.9565 -0.0127 -0.0125 -179.9817 -179.9603 0.0422 0.0124 -179.985 0.0002 179.9858 -179.9607 0.0249 -0.0003 -179.9944 179.961 -0.033 119.4411 -120.9184 -0.7209 -60.5197 59.1208 179.3183 175.4063 -4.7801 -67.7102 112.1034 58.3866 -121.7997 0.0061 -179.9796 179.976 -0.0097 -0.0058 179.9883 179.9916 -0.0143 126.4262 -53.7555 -117.1669 62.6514 2.1757 -178.0061 179.89 0.0837 0.0938 -179.7124 -176.8754 3.2713 0.1351 -179.7183 177.2147 -2.3364 0.395 -179.1561 -0.5108 179.7619 179.3443 -0.383 -0.5353 179.7862 179.0233 -0.6553 -179.6191 0.3695 0.1059 -179.9056 -179.8539 0.1575 -0.1786 179.8328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 222 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 37 37 37 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= 12403 NPrTT= 61530 LenC2= 10085 LenP2D= 31173. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 7.09D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00276 0.00834 0.01045 0.01162 0.01317 0.01544 0.01743 0.01889 0.01995 0.02045 0.02051 0.02066 0.02085 0.02087 0.02093 0.02100 0.02109 0.02111 0.02115 0.02122 0.02127 0.02139 0.02151 0.02226 0.02481 0.02731 0.03384 0.05385 0.06670 0.06888 0.07172 0.07207 0.07351 0.10660 0.11485 0.13868 0.14329 0.15047 0.15651 0.15932 0.15967 0.15994 0.16000 0.16001 0.16003 0.16016 0.16027 0.16036 0.16086 0.16132 0.17101 0.17941 0.20293 0.21348 0.21700 0.22048 0.22176 0.22638 0.22986 0.23141 0.24080 0.24396 0.24898 0.24973 0.25047 0.25566 0.26786 0.30822 0.32389 0.32915 0.32964 0.33069 0.33077 0.33763 0.33787 0.33845 0.34028 0.34241 0.34474 0.34492 0.34622 0.34655 0.34707 0.34763 0.34862 0.34982 0.35167 0.35718 0.37510 0.41042 0.41373 0.41787 0.41839 0.44314 0.44528 0.45280 0.45734 0.45959 0.46238 0.46361 0.47462 0.49456 0.51533 0.59706 RFO step: Lambda=-7.38451360D-08. 1 2 3 0.00157869 0.00000419 0.00000000 0.00000068 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 R37 R38 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 A60 A61 A62 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 3.71543 3.65958 3.48542 2.66488 2.80613 2.67409 2.67838 2.67241 2.68876 2.87120 2.83936 2.09842 2.09588 2.67588 2.06746 2.65757 2.06898 2.07268 2.07315 2.82897 2.08490 2.08110 2.57046 2.07529 2.07836 2.67587 2.67521 2.09101 2.09115 2.08579 2.67226 2.06840 2.67281 2.06553 2.66584 2.06666 2.66366 2.06618 1.74717 2.04269 2.17770 2.01395 2.09151 2.05316 2.12198 2.10805 1.86746 1.89482 1.91588 1.94391 1.94076 1.90028 2.08243 2.11936 2.08138 2.09245 2.07237 2.11836 2.12679 2.08261 2.07379 2.12003 2.08453 2.07862 1.93685 1.79046 1.86722 1.97034 1.97357 1.91413 2.15266 2.03035 2.09974 2.16942 2.02842 2.08422 2.07454 2.11555 2.09266 1.94483 1.94512 1.94547 1.86796 1.87846 1.87825 2.10151 2.08989 2.09178 2.09722 2.10442 2.08153 2.07328 2.10209 2.10781 2.07789 2.09421 2.11109 2.07884 2.08069 2.12366 -1.34343 2.83094 0.81694 -1.84291 1.33042 0.06012 -3.08890 3.05835 0.95845 -1.11692 3.13246 -0.00308 -0.00139 -3.13694 -3.13233 0.01194 0.00223 -3.13669 0.00069 3.14087 -3.14100 -0.00082 0.00016 3.14014 -3.14134 -0.00136 2.11052 -2.08730 0.01158 -1.03117 1.05419 -3.13011 2.00046 -1.10957 -2.21447 0.95868 -0.09156 3.08160 -0.00007 -3.14026 3.13560 -0.00459 -0.00161 3.14159 3.13723 -0.00275 1.88200 -1.20805 -2.40226 0.79087 -0.21628 2.97685 -3.09392 -0.00540 0.01491 3.10343 -3.10829 0.02941 0.00199 3.13969 3.12283 -0.02529 0.01330 -3.13481 -0.01285 3.13306 3.13264 -0.00464 -0.01730 3.12777 3.13073 -0.00738 -3.13390 0.00876 0.00337 -3.13716 -3.13426 0.00626 0.00381 -3.13885 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00006 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00007 0.00003 0.00004 0.00004 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00008 0.00001 0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00010 -0.00002 0.00000 0.00000 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0.00073 0.00071 0.00083 0.00080 0.00002 0.00003 0.00004 0.00005 0.00001 -0.00004 0.00002 -0.00003 -0.00108 -0.00096 -0.00097 -0.00084 -0.00094 -0.00082 0.00010 -0.00003 0.00012 -0.00001 -0.00005 -0.00004 -0.00009 -0.00008 0.00010 -0.00002 0.00014 0.00002 0.00000 0.00004 -0.00001 0.00003 -0.00010 -0.00008 0.00002 0.00004 0.00000 0.00005 -0.00004 0.00001 0.00005 0.00001 0.00004 -0.00001 -0.00001 0.00012 -0.00020 0.00004 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00005 0.00001 -0.00005 0.00010 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00007 0.00000 0.00004 0.00001 -0.00012 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00007 0.00016 0.00021 -0.00004 -0.00023 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00002 0.00000 -0.00011 -0.00006 0.00010 0.00003 -0.00028 0.00007 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-0.00037 -0.00033 -0.00030 -0.00030 -0.00048 -0.00011 -0.00029 0.00008 -0.00039 -0.00002 -0.00003 0.00006 -0.00002 0.00006 0.00009 0.00009 -0.00005 -0.00005 -0.00148 -0.00105 -0.00139 -0.00095 -0.00129 -0.00085 0.00049 0.00005 0.00010 -0.00034 0.00040 0.00031 0.00007 -0.00002 -0.00031 -0.00026 0.00002 0.00008 -0.00013 -0.00006 -0.00004 0.00003 -0.00005 -0.00008 -0.00011 -0.00014 -0.00003 0.00009 -0.00009 0.00002 0.00011 0.00000 0.00015 0.00003 3.71546 3.65968 3.48530 2.66493 2.80613 2.67411 2.67837 2.67241 2.68877 2.87123 2.83943 2.09839 2.09588 2.67587 2.06746 2.65755 2.06899 2.07268 2.07315 2.82897 2.08488 2.08112 2.57046 2.07524 2.07838 2.67583 2.67531 2.09101 2.09115 2.08580 2.67227 2.06842 2.67281 2.06555 2.66578 2.06666 2.66371 2.06619 1.74685 2.04265 2.17772 2.01396 2.09148 2.05314 2.12199 2.10805 1.86741 1.89497 1.91593 1.94400 1.94055 1.90026 2.08245 2.11933 2.08139 2.09247 2.07238 2.11834 2.12679 2.08262 2.07378 2.12004 2.08449 2.07865 1.93675 1.79058 1.86710 1.97034 1.97361 1.91418 2.15234 2.03049 2.09992 2.16959 2.02838 2.08407 2.07479 2.11537 2.09258 1.94481 1.94512 1.94543 1.86800 1.87847 1.87828 2.10157 2.08985 2.09176 2.09724 2.10452 2.08141 2.07328 2.10207 2.10782 2.07787 2.09420 2.11111 2.07887 2.08066 2.12366 -1.34368 2.83067 0.81661 -1.84099 1.33268 0.06103 -3.08808 3.05919 0.95913 -1.11633 3.13238 -0.00316 -0.00139 -3.13693 -3.13229 0.01211 0.00219 -3.13660 0.00076 3.14086 -3.14086 -0.00076 0.00005 3.14003 -3.14151 -0.00153 2.11012 -2.08767 0.01121 -1.03151 1.05389 -3.13041 1.99998 -1.10968 -2.21476 0.95877 -0.09195 3.08157 -0.00010 -3.14021 3.13558 -0.00453 -0.00152 -3.14151 3.13719 -0.00280 1.88052 -1.20910 -2.40364 0.78992 -0.21757 2.97599 -3.09343 -0.00536 0.01501 3.10308 -3.10789 0.02972 0.00206 3.13967 3.12252 -0.02554 0.01332 -3.13474 -0.01298 3.13300 3.13260 -0.00461 -0.01736 3.12769 3.13062 -0.00752 -3.13392 0.00885 0.00327 -3.13714 -3.13415 0.00626 0.00396 -3.13882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.005955 0.001579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.547314e-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 R37 R38 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 11 14 4 6 7 8 9 10 15 12 21 22 9 23 10 24 25 26 13 27 28 13 29 30 16 17 31 32 33 18 34 19 35 20 36 20 37 1.9661 1.9366 1.8444 1.4102 1.4849 1.4151 1.4173 1.4142 1.4228 1.5194 1.5025 1.1104 1.1091 1.416 1.0941 1.4063 1.0949 1.0968 1.0971 1.497 1.1033 1.1013 1.3602 1.0982 1.0998 1.416 1.4157 1.1065 1.1066 1.1038 1.4141 1.0946 1.4144 1.093 1.4107 1.0936 1.4095 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 11 4 3 3 7 9 9 10 3 3 3 12 12 21 4 4 9 4 4 10 5 5 7 5 5 8 2 2 2 13 13 27 6 6 13 11 11 12 2 2 16 5 5 5 31 31 32 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 6 7 8 8 10 15 15 12 21 22 21 22 22 9 23 23 10 24 24 7 25 25 8 26 26 13 27 28 27 28 28 13 29 29 12 30 30 16 17 17 31 32 33 32 33 33 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 100.1054 117.0372 124.7733 115.3907 119.8347 117.6372 121.5803 120.7825 106.9974 108.5655 109.7718 111.3781 111.1972 108.878 119.3145 121.4303 119.2542 119.8886 118.7383 121.373 121.8561 119.3245 118.8194 121.4688 119.435 119.0962 110.9732 102.5856 106.9841 112.8921 113.0773 109.6717 123.3383 116.3306 120.3064 124.2983 116.2202 119.4168 118.8626 121.2121 119.9003 111.4305 111.4473 111.4673 107.0263 107.6278 107.6161 120.4075 119.7421 119.85 120.1616 120.5743 119.263 118.7904 120.4408 120.7684 119.0541 119.9892 120.9564 119.1087 119.2146 121.6766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 6 6 4 4 4 3 3 8 8 3 3 7 7 10 10 15 15 9 9 15 15 9 9 9 10 10 10 3 3 21 21 22 22 4 4 23 23 4 4 24 24 2 2 27 27 28 28 6 6 29 29 2 2 17 17 2 2 16 16 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 14 14 4 4 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 13 27 28 16 17 7 8 12 21 22 9 23 9 23 10 24 10 24 7 25 7 25 8 26 8 26 31 32 33 31 32 33 13 29 13 29 13 29 5 25 5 25 5 26 5 26 12 30 12 30 12 30 11 30 11 30 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 1 19 1 19 1 18 1 -76.9727 162.2011 46.8073 -105.591 76.2277 3.4447 -176.9809 175.2307 54.915 -63.9947 179.4768 -0.1764 -0.0799 -179.7332 -179.4694 0.6839 0.1276 -179.7191 0.0397 179.9589 -179.9662 -0.047 0.0089 179.9165 -179.9853 -0.0777 120.9241 -119.5933 0.6637 -59.0819 60.4007 -179.3424 114.6181 -63.5736 -126.8798 54.9286 -5.2459 176.5624 -0.0042 -179.9238 179.6567 -0.2629 -0.0923 -180.0002 179.7502 -0.1577 107.8309 -69.2163 -137.6391 45.3138 -12.3921 170.5608 -177.2683 -0.3095 0.8544 177.8132 -178.0919 1.6851 0.1138 179.8909 178.9249 -1.4488 0.7622 -179.6115 -0.7363 179.5109 179.4869 -0.2659 -0.9914 179.208 179.3774 -0.4231 -179.5591 0.5019 0.1928 -179.7462 -179.5801 0.3589 0.2185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 332.1502999999998 AuxInfo=1/0/N:15,12,13,9,10,18,19,7,8,16,17,6,11,5,20,4,14,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:37BrSOC3C3CC3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s4;s5s7;s5s8;s2;s6;s11s12;s2;s5;s14;s14;s16;s17;s1s18s19;s6;s6;s7;s8;s9;s10;s11;s11;s12;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.433596 0.000000 8.338862 5.988383 0.000000 9.228126 7.251189 1.380115 0.000000 11.257054 9.954674 4.160340 2.786522 0.000000 8.379333 5.007638 1.461099 2.433442 5.093038 0.000000 10.104406 7.785669 2.471631 1.397210 2.436758 2.882207 0.000000 9.417320 8.217328 2.321339 1.411445 2.432791 3.675918 2.453641 0.000000 11.083182 9.163419 3.711088 2.404015 1.398814 4.280868 1.401144 2.807299 0.000000 10.459441 9.518438 3.606339 2.408274 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5.738838 5.853187 4.743531 6.707649 4.477555 6.453263 4.064809 5.226027 4.467628 4.544766 4.349404 0.000000 10.501084 9.686853 4.664392 3.431322 2.173066 4.958526 2.169206 3.910254 1.096815 3.425380 8.820493 6.457867 7.346877 9.428333 2.767761 10.590706 8.320761 10.768429 8.525403 9.795880 4.648019 4.752358 2.479395 5.004930 0.000000 7.604857 9.311170 4.553167 3.433168 2.182245 5.871981 3.919151 2.163739 3.424937 1.097061 9.109088 6.943508 7.929317 8.328033 2.761804 9.188335 6.935751 8.855579 6.470385 7.553622 6.037222 6.147229 5.012987 2.509903 4.337763 0.000000 8.283381 2.428709 5.593041 6.910541 9.697670 4.643977 7.469036 7.918273 8.871837 9.242419 1.103280 3.351746 2.177909 3.799038 11.195900 4.624237 4.563612 5.893323 5.838513 6.386801 5.245268 4.703211 6.994087 7.775946 9.437197 10.054493 0.000000 6.811680 2.491792 4.904484 6.300095 9.153097 4.206903 7.073370 7.157305 8.475030 8.537344 1.101269 2.707270 2.178606 2.907663 10.671912 3.504905 3.627146 4.563954 4.647756 5.026016 4.728641 4.681461 6.769008 6.872558 9.164541 9.268854 1.802230 0.000000 6.236967 4.039447 2.759651 4.076342 6.873081 2.219770 4.868923 4.970506 6.230710 6.303615 2.773090 1.098196 2.136322 3.674245 8.377681 4.510955 3.385958 5.022310 4.020501 4.788332 2.569348 3.128117 4.694319 4.827495 6.964586 7.082011 3.688428 2.501427 0.000000 8.132735 3.184134 3.705373 4.826303 7.456116 2.742338 5.239725 5.928967 6.591395 7.140216 2.214856 2.128235 1.099821 4.084993 8.913821 5.380227 4.044709 6.397332 5.311257 6.345395 3.577704 2.407963 4.777615 6.000286 7.129916 8.020791 2.532678 3.130895 3.107580 0.000000 10.377885 11.162748 6.256160 4.886490 2.182065 7.226258 4.523129 4.213471 3.299399 2.879852 10.819940 8.574281 9.456420 10.508794 1.106517 11.546500 9.163611 11.400103 8.961633 10.164043 7.248173 7.149110 5.413253 4.983083 3.545371 2.815896 11.617235 11.148391 8.951752 9.283534 0.000000 10.194509 11.487108 6.260559 4.887372 2.182329 7.209893 4.518148 4.219670 3.292085 2.888824 10.946639 8.542131 9.608208 10.705750 1.106589 11.636075 9.376100 11.388841 9.048118 10.139624 7.006357 7.353078 5.407334 4.990778 3.533302 2.831095 11.784119 11.114954 8.741562 9.606726 1.779322 0.000000 11.164970 11.441507 6.293412 4.891823 2.180420 6.975960 4.084090 4.647736 2.669850 3.477175 10.804060 8.428488 9.370003 10.935746 1.103752 12.015981 9.672423 11.973524 9.600570 10.819298 6.755493 6.872071 4.749182 5.621605 2.414549 3.832541 11.521550 11.108096 8.822576 9.191684 1.783916 1.783841 0.000000 5.101461 2.926110 6.824523 8.155507 10.850505 6.827699 9.308476 8.474013 10.576973 9.850324 3.970976 5.498906 5.060907 2.177366 12.311471 1.094551 3.441303 2.176810 3.926766 3.426020 7.568164 7.338856 9.349222 7.763269 11.473210 10.253913 4.551335 3.596592 5.119794 5.785196 12.572031 12.662077 12.991821 0.000000 5.094585 2.995950 3.052613 4.199142 6.769978 3.528836 5.366824 4.522115 6.531082 5.857432 3.473561 2.993862 3.020836 2.184712 8.212643 3.445551 1.093034 3.930443 2.169479 3.422142 4.545785 3.846567 5.587052 3.996447 7.451146 6.374177 4.458035 3.819082 3.243255 3.355900 8.393535 8.718899 8.865569 4.349487 0.000000 3.028299 4.997593 7.192698 8.335500 10.739361 7.625584 9.654520 8.277292 10.756738 9.545802 5.850965 6.535321 6.572971 3.448467 12.094535 2.182374 3.931066 1.093628 3.452885 2.182792 8.268789 8.344072 9.941088 7.366009 11.759783 9.715060 6.666719 5.304718 5.905498 7.398079 12.327317 12.251810 12.917572 2.512987 5.024026 0.000000 3.033177 5.025719 3.763625 4.502520 6.564787 4.854768 5.910752 4.113520 6.786711 5.307093 5.496796 4.587978 5.134683 3.442901 7.862115 3.925590 2.177600 3.454109 1.093378 2.183532 5.589995 5.490524 6.490766 3.131148 7.852994 5.450360 6.576173 5.426763 4.334832 5.672818 8.006760 8.089970 8.732270 5.020117 2.495218 4.357237 0.000000 0.2482818 0.1178491 0.0827921 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= 228 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12403 NPrTT= 61530 LenC2= 10511 LenP2D= 32630. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 7.43D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1143.20311977939 -1143.30505683543 -0.101937056034 -1143.52461363855 -0.219556803120 -1143.52596706058 -0.001353422033 -1143.54459428590 -0.018627225316 -1143.54574288601 -0.001148600115 -1143.54576065795 -0.000017771932 -1143.54577660697 -0.000015949025 -1143.54577718573 -0.000000578764 -1143.54577729415 -0.000000108415 -1143.54577730348 -0.000000009333 -1143.54577730567 -0.000000002187 -1143.54577730580 -0.000000000130 -1143.54577730582 -0.000000000018 -1143.54577731 14 1.130821797224e+03 -5.521067268771e+03 1.823151208481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919438. IVT= 198687 IEndB= 198687 NGot= 939524096 MDV= 499867929 LenX= 499867929 LenY= 499808439 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.92144477e-01 -9.03874665e-01 -2.15168420e-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 36 37 35 16 8 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 1 1 1 1 1 -0.002124421 0.019925886 0.000371404 -0.029519806 -0.031051677 -0.017124634 -0.010009219 -0.001321571 0.003632272 -0.000526949 0.007958539 0.010517856 0.006520172 0.000798510 -0.002537853 0.006169495 0.005954653 0.005414888 -0.002856699 -0.003353729 -0.002672094 0.000566862 -0.000533065 -0.001047058 0.001646286 -0.001969794 -0.003388323 0.003460952 0.003257654 0.002191001 0.009299287 -0.010541414 0.021008760 0.011056795 0.002247800 -0.001952297 -0.005680607 -0.007923232 0.004173751 0.000448993 0.003984202 0.002003436 0.010539271 0.002470684 -0.002817814 -0.008953666 0.002770668 -0.000767827 0.010962967 0.004721511 0.001139071 -0.009949405 0.002715987 -0.001155217 0.009413491 0.003523102 0.001483496 -0.000249162 -0.000320611 -0.000128771 -0.000453813 -0.003431815 -0.003512806 -0.001535390 -0.003502085 -0.003948168 -0.004230874 -0.004563675 -0.003486141 -0.003223164 0.000923982 0.002994988 0.002841989 -0.001411535 -0.003368231 0.002927016 0.003085603 0.002355924 -0.001451178 0.003556097 -0.003585623 0.000918152 0.000522286 -0.003637098 -0.002433071 -0.000155614 0.001554270 0.001797733 -0.001183168 -0.003390118 0.001575708 0.004904983 -0.000275168 0.003666952 0.000083583 0.003631392 0.000241814 -0.002709555 -0.003561458 -0.000577004 -0.001999938 0.000554098 0.000136503 -0.000458911 -0.000792960 -0.001470658 0.001368634 0.000229750 0.001054646 0.001657025 -0.000106700 0.031051677 0.006604037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.56460223155 -1143.56465392001 -0.000051688457 -1143.56465088013 0.000003039880 -1143.56465466495 -0.000003784822 -1143.56465474224 -0.000000077294 -1143.56465475649 -0.000000014248 -1143.56465475781 -0.000000001325 -1143.56465475789 -0.000000000077 -1143.56465475789 0.000000000002 -1143.56465476 9 1.129723933986e+03 -5.581268160868e+03 1.854046943785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919438. IVT= 198687 IEndB= 198687 NGot= 939524096 MDV= 499867929 LenX= 499867929 LenY= 499808439 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= 29646 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 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 -88.087131 -18.791360 -9.968586 -9.963502 -9.961704 -9.944949 -9.940463 -9.926904 -9.925290 -9.924892 -9.924570 -9.921828 -9.918991 -9.910199 -9.906006 -9.904915 -9.903766 -9.902668 -9.890624 -7.687733 -5.711178 -5.706650 -5.696363 -0.963771 -0.806449 -0.776514 -0.761771 -0.747653 -0.715118 -0.694683 -0.693819 -0.678200 -0.671308 -0.633100 -0.606439 -0.581343 -0.566213 -0.551190 -0.532509 -0.521546 -0.513178 -0.479959 -0.460003 -0.438350 -0.434079 -0.426461 -0.418545 -0.415524 -0.413037 -0.392500 -0.390512 -0.382725 -0.374512 -0.373045 -0.370040 -0.367045 -0.351303 -0.342349 -0.334480 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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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.21418 0.78321 1.35766 1.00683 1.29516 0.53271 0.24388 0.50053 0.02791 0.01041 0.02004 0.74107 1.22731 0.97833 1.00759 1.07554 0.87294 1.80640 1.78821 1.79994 0.21002 0.21258 0.21131 0.79707 0.56778 0.71079 0.83194 0.29262 0.68276 1.13237 0.85931 0.94616 0.91254 1.05760 1.05910 1.30162 0.29064 0.25278 0.46199 1.17446 0.81405 0.77598 0.30637 0.76997 0.94780 0.81334 -0.01354 -0.13059 0.19196 1.17440 0.81409 0.75584 0.38513 0.89457 0.90855 0.77506 -0.13400 -0.21783 0.20318 1.17440 0.81413 0.74584 0.66602 0.91643 0.72148 0.95835 0.12129 0.07286 0.19062 1.17432 0.81416 0.74710 0.51841 0.90601 0.92663 0.80546 0.00671 0.15552 0.28385 1.17435 0.81410 0.74976 0.54281 0.93278 0.90641 0.78779 0.10613 0.10302 0.24574 1.17441 0.81402 0.75080 0.56151 0.91720 0.92194 0.76687 0.17208 0.09700 0.24865 1.17440 0.81407 0.75241 0.54462 0.90953 0.93348 0.76576 0.02184 0.16993 0.24692 1.17437 0.81416 0.71905 0.82003 0.87376 0.88022 0.87959 0.13524 0.23452 0.22340 1.17444 0.81404 0.75859 0.47909 0.88964 0.80725 0.88909 0.00431 0.18093 0.16072 1.17450 0.81411 0.76179 0.44906 0.88942 0.79894 0.88416 -0.01601 0.20169 0.13906 1.17444 0.81404 0.74109 0.61204 0.91486 0.83444 0.81583 0.03837 0.07209 0.19087 1.17420 0.81433 0.72322 0.73008 0.87657 0.92977 0.92279 0.16030 0.24881 0.22796 1.17443 0.81405 0.75848 0.52622 0.92768 0.88359 0.78831 0.19860 0.00731 0.15912 1.17444 0.81400 0.76156 0.52082 0.91676 0.88099 0.80005 0.08530 0.00847 0.22032 1.17440 0.81411 0.75671 0.51198 0.90478 0.89168 0.81676 0.05946 0.03697 0.20817 1.17440 0.81407 0.75751 0.51438 0.92571 0.88681 0.80025 0.13852 0.02283 0.14094 1.17455 0.81401 0.75113 0.66223 0.93138 0.76459 0.82115 0.05004 0.03419 0.20185 0.51151 0.27494 0.51360 0.27228 0.51734 0.23726 0.51242 0.24975 0.51673 0.25628 0.51589 0.25344 0.50781 0.22208 0.50887 0.21753 0.51293 0.23601 0.51371 0.24681 0.50824 0.26291 0.50816 0.26258 0.51150 0.26584 0.51262 0.22512 0.51044 0.21006 0.51188 0.23512 0.51135 0.23607 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 35 36 37 Br S O 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 H H H H H 0.007483 0.185785 -0.274122 0.350206 0.441000 -0.381419 -0.338153 -0.362890 -0.424477 -0.332958 -0.754335 -0.158101 -0.096720 -0.208065 -0.808040 -0.237786 -0.182720 -0.175022 -0.175424 -0.205134 0.213545 0.214126 0.245395 0.237825 0.226991 0.230669 0.270112 0.273593 0.251058 0.239471 0.228856 0.229257 0.222655 0.262259 0.279496 0.253001 0.252582 0.00000 5.36154320e-01 -1.12382168e+00 2.94511132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3628 -2.8565 0.7486 3.2522 -123.7712 -128.1048 -140.4260 3.9500 -7.8998 -2.7607 6.9961 2.6625 -9.6586 3.9500 -7.8998 -2.7607 221.7075 -123.6232 5.4741 89.1080 -21.6709 24.6594 59.7024 -28.5345 -6.9470 1.2652 -9670.7421 -3809.7032 -623.5547 304.1108 42.7670 511.2158 -293.5650 323.6664 -354.2900 -2301.0711 -1925.0202 -751.6744 -133.1451 95.5586 130.6657 0 -1143.5646548 7.459E-9 2.011E-5 5.2014618,1.9795072,-7.180969,2.9367096,-5.8733192,-2.052505 C01 [X(C17H17Br1O1S1)] 0.5361543 -1.1238217 0.2945111 @ 0.000000697 0.000000199 0.000009310 0.000010513 0.000042681 -0.000012110 -0.000050003 -0.000012946 -0.000015484 0.000003801 0.000005841 0.000003206 0.000003700 -0.000005830 0.000005325 0.000066839 0.000017302 -0.000002020 0.000022550 0.000004611 -0.000014821 0.000020360 -0.000010437 -0.000001581 -0.000008796 0.000002705 0.000002357 -0.000027047 0.000003789 0.000015933 -0.000011675 0.000002014 -0.000022764 -0.000039201 0.000015700 0.000037059 0.000015959 -0.000019474 0.000013460 -0.000085718 -0.000091876 0.000022183 0.000012370 0.000023482 -0.000000817 0.000043193 0.000019253 -0.000009941 0.000021887 0.000022655 0.000005048 0.000014578 0.000009981 -0.000012688 0.000021258 -0.000013460 -0.000012085 -0.000045126 -0.000008069 0.000026772 -0.000007186 -0.000015276 -0.000011360 -0.000007283 -0.000002919 -0.000003666 -0.000003819 -0.000002709 -0.000007193 -0.000005123 0.000006481 0.000008002 0.000000473 -0.000000758 -0.000003054 0.000005291 0.000005054 0.000010524 0.000012497 -0.000003501 -0.000014447 -0.000001615 0.000001900 -0.000002781 0.000006921 -0.000004651 -0.000021084 0.000008237 0.000004677 -0.000016518 -0.000002812 0.000001275 0.000002575 -0.000003451 0.000004063 0.000006522 0.000001061 -0.000004396 0.000005244 -0.000005021 -0.000009052 0.000007571 0.000012863 0.000024878 -0.000009165 -0.000004479 -0.000009822 0.000005967 0.000003309 -0.000003366 0.000006522 332.1502999999998 AuxInfo=1/0/N:15,12,13,9,10,18,19,7,8,16,17,6,11,5,20,4,14,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:37BrSOC3C3CC3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s4;s5s7;s5s8;s2;s6;s11s12;s2;s5;s14;s14;s16;s17;s1s18s19;s6;s6;s7;s8;s9;s10;s11;s11;s12;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000291155 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H17BrOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.1502999999998 0 1 AuxInfo=1/0/N:15,12,13,9,10,18,19,7,8,16,17,6,11,5,20,4,14,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:37BrSOC3C3CC3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s4;s5s7;s5s8;s2;s6;s11s12;s2;s5;s14;s14;s16;s17;s1s18s19;s6;s6;s7;s8;s9;s10;s11;s11;s12;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21346.inp" -scrdir="/scratch/" chk=000291155-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 000291155 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 79 32 16 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 1 1 1 1 1 78.9183361 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000203 0.000045 0.091339 0.028153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.416649e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.9326214658 243 555 243 75 75 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 37 37 37 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 0 0 0 332.1502999999998 AuxInfo=1/0/N:15,12,13,9,10,18,19,7,8,16,17,6,11,5,20,4,14,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:37BrSOC3C3CC3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s4;s5s7;s5s8;s2;s6;s11s12;s2;s5;s14;s14;s16;s17;s1s18s19;s6;s6;s7;s8;s9;s10;s11;s11;s12;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.620167 0.000000 6.487606 5.369350 0.000000 7.222017 6.696974 1.410195 0.000000 9.053244 9.440057 4.262262 2.855411 0.000000 7.437609 5.036415 1.484939 2.469307 5.172198 0.000000 8.621495 7.602586 2.503451 1.415066 2.473619 2.897655 0.000000 6.690796 7.339929 2.389886 1.417338 2.468062 3.744765 2.450888 0.000000 9.425351 8.924521 3.769609 2.443278 1.414179 4.312704 1.416016 2.813483 0.000000 7.712774 8.696687 3.691862 2.443994 1.422832 4.911942 2.822137 1.406323 2.427159 0.000000 7.251130 1.936568 4.697301 6.063593 8.893395 3.922337 6.764318 6.984409 8.166255 8.340594 0.000000 6.866661 3.810366 2.401475 3.717502 6.538000 1.502523 4.372524 4.781041 5.780223 6.086215 2.527101 0.000000 7.374305 2.840201 3.443434 4.735992 7.521013 2.520761 5.323804 5.783395 6.725148 7.084591 1.497029 1.360229 0.000000 4.776418 1.844405 4.830848 6.133270 8.814779 4.949612 7.282587 6.487893 8.530165 7.862202 2.899232 3.806873 3.453188 0.000000 10.214997 10.922233 5.780968 4.374761 1.519372 6.664190 3.870481 3.858201 2.561029 2.558454 10.405345 8.049765 9.021944 10.277557 0.000000 4.246857 2.815724 5.937812 7.223829 9.859879 6.111989 8.434580 7.455253 9.658872 8.817914 3.829808 4.898222 4.640346 1.416010 11.303134 0.000000 4.249263 2.848167 3.773518 4.962044 7.529910 4.249177 6.205875 5.161906 7.366459 6.513588 3.537691 3.457351 3.489712 1.415659 8.964598 2.451065 0.000000 2.924767 4.143336 6.179397 7.340743 9.793793 6.622913 8.652833 7.332398 9.772310 8.630112 5.005513 5.569408 5.606994 2.455964 11.173318 1.414099 2.837459 0.000000 2.925364 4.164193 4.119578 5.108178 7.423246 4.934483 6.477867 4.961178 7.493845 6.237199 4.776298 4.336662 4.685195 2.452890 8.781562 2.832229 1.414392 2.462779 0.000000 1.966122 4.654139 5.371408 6.376114 8.642398 6.092242 7.749167 6.176337 8.758204 7.411243 5.373572 5.309457 5.602216 2.810296 9.967858 2.431304 2.433868 1.410701 1.409549 0.000000 7.991231 5.940655 2.118515 2.704409 5.110095 1.110435 2.784531 4.021492 4.129800 5.035467 4.603276 2.169565 3.289264 5.827310 6.542070 6.883123 5.166515 7.323610 5.717620 6.785101 0.000000 8.240296 5.175019 2.132921 2.788043 5.227139 1.109090 2.881019 4.113867 4.239759 5.145188 4.151701 2.166275 2.654931 5.386983 6.663798 6.667595 4.731189 7.304211 5.574037 6.810263 1.805577 0.000000 9.208102 7.452358 2.798894 2.194074 3.452681 2.592930 1.094050 3.452311 2.171677 3.915932 6.413818 4.083660 4.940045 7.368699 4.732176 8.562471 6.449744 8.931610 6.911170 8.168468 2.309522 2.375974 0.000000 5.642064 6.921247 2.567732 2.167897 3.465370 4.047336 3.434498 1.094857 3.908216 2.186238 6.770959 4.780150 5.738837 5.853186 4.743531 6.707649 4.477554 6.453262 4.064808 5.226026 4.467628 4.544765 4.349403 0.000000 10.501084 9.686853 4.664392 3.431322 2.173066 4.958526 2.169206 3.910254 1.096814 3.425379 8.820493 6.457868 7.346877 9.428333 2.767761 10.590705 8.320760 10.768429 8.525402 9.795880 4.648018 4.752358 2.479394 5.004930 0.000000 7.604857 9.311171 4.553167 3.433169 2.182245 5.871981 3.919151 2.163739 3.424938 1.097062 9.109088 6.943508 7.929317 8.328033 2.761804 9.188335 6.935751 8.855579 6.470384 7.553622 6.037222 6.147230 5.012987 2.509904 4.337763 0.000000 8.283382 2.428710 5.593042 6.910541 9.697670 4.643977 7.469036 7.918274 8.871837 9.242420 1.103280 3.351746 2.177910 3.799038 11.195900 4.624238 4.563612 5.893323 5.838514 6.386801 5.245269 4.703211 6.994088 7.775946 9.437197 10.054493 0.000000 6.811680 2.491793 4.904484 6.300095 9.153096 4.206902 7.073369 7.157305 8.475030 8.537344 1.101269 2.707269 2.178606 2.907663 10.671912 3.504905 3.627146 4.563954 4.647756 5.026016 4.728641 4.681460 6.769008 6.872558 9.164541 9.268854 1.802231 0.000000 6.236968 4.039447 2.759652 4.076342 6.873082 2.219770 4.868923 4.970507 6.230710 6.303616 2.773089 1.098196 2.136321 3.674244 8.377681 4.510954 3.385957 5.022310 4.020500 4.788331 2.569349 3.128117 4.694320 4.827495 6.964586 7.082012 3.688427 2.501426 0.000000 8.132735 3.184134 3.705373 4.826303 7.456116 2.742337 5.239725 5.928968 6.591395 7.140216 2.214856 2.128235 1.099821 4.084994 8.913821 5.380228 4.044709 6.397332 5.311257 6.345395 3.577705 2.407963 4.777616 6.000286 7.129916 8.020792 2.532678 3.130894 3.107580 0.000000 10.377885 11.162748 6.256159 4.886490 2.182065 7.226258 4.523129 4.213471 3.299399 2.879852 10.819939 8.574280 9.456420 10.508794 1.106517 11.546500 9.163610 11.400103 8.961632 10.164042 7.248172 7.149110 5.413252 4.983083 3.545370 2.815896 11.617236 11.148391 8.951752 9.283534 0.000000 10.194509 11.487109 6.260559 4.887373 2.182330 7.209893 4.518148 4.219670 3.292085 2.888824 10.946639 8.542131 9.608208 10.705750 1.106589 11.636075 9.376100 11.388841 9.048117 10.139624 7.006357 7.353078 5.407333 4.990779 3.533302 2.831096 11.784119 11.114954 8.741562 9.606726 1.779322 0.000000 11.164971 11.441507 6.293412 4.891824 2.180420 6.975960 4.084090 4.647736 2.669850 3.477175 10.804060 8.428488 9.370003 10.935747 1.103752 12.015981 9.672423 11.973524 9.600569 10.819298 6.755492 6.872072 4.749181 5.621605 2.414549 3.832541 11.521551 11.108095 8.822577 9.191685 1.783916 1.783841 0.000000 5.101462 2.926110 6.824523 8.155507 10.850505 6.827699 9.308476 8.474014 10.576974 9.850324 3.970976 5.498906 5.060907 2.177366 12.311471 1.094552 3.441303 2.176810 3.926766 3.426020 7.568165 7.338856 9.349222 7.763269 11.473210 10.253913 4.551335 3.596592 5.119794 5.785196 12.572031 12.662077 12.991822 0.000000 5.094585 2.995951 3.052614 4.199142 6.769978 3.528836 5.366825 4.522116 6.531083 5.857433 3.473562 2.993862 3.020836 2.184712 8.212643 3.445550 1.093033 3.930443 2.169478 3.422142 4.545786 3.846568 5.587053 3.996447 7.451146 6.374178 4.458036 3.819083 3.243255 3.355901 8.393535 8.718899 8.865570 4.349487 0.000000 3.028299 4.997592 7.192698 8.335499 10.739361 7.625583 9.654519 8.277292 10.756738 9.545802 5.850965 6.535320 6.572971 3.448467 12.094535 2.182373 3.931066 1.093627 3.452885 2.182791 8.268789 8.344071 9.941087 7.366008 11.759783 9.715060 6.666718 5.304718 5.905498 7.398078 12.327317 12.251810 12.917572 2.512987 5.024026 0.000000 3.033177 5.025719 3.763625 4.502520 6.564788 4.854768 5.910753 4.113520 6.786713 5.307094 5.496796 4.587977 5.134683 3.442901 7.862115 3.925590 2.177600 3.454108 1.093377 2.183531 5.589995 5.490524 6.490766 3.131149 7.852994 5.450360 6.576173 5.426763 4.334832 5.672819 8.006760 8.089971 8.732271 5.020117 2.495218 4.357236 0.000000 C17H17BrOS 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 0 0 0 332.1502999999998 AuxInfo=1/0/N:15,12,13,9,10,18,19,7,8,16,17,6,11,5,20,4,14,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:37BrSOC3C3CC3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s4;s5s7;s5s8;s2;s6;s11s12;s2;s5;s14;s14;s16;s17;s1s18s19;s6;s6;s7;s8;s9;s10;s11;s11;s12;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2482817 0.1178491 0.0827921 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= 12403 NPrTT= 61530 LenC2= 10511 LenP2D= 32630. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 7.43D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 229 229 229 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1143.24957607055 -1143.33311902995 -0.083542959399 -1143.54283599025 -0.209716960306 -1143.54887817124 -0.006042180994 -1143.56321768934 -0.014339518093 -1143.56460911669 -0.001391427355 -1143.56462978763 -0.000020670940 -1143.56463977405 -0.000009986417 -1143.56464054623 -0.000000772176 -1143.56464063969 -0.000000093461 -1143.56464064757 -0.000000007878 -1143.56464064911 -0.000000001545 -1143.56464064922 -0.000000000106 -1143.56464064926 -0.000000000047 -1143.56464065 14 1.129723893544e+03 -5.581267672182e+03 1.854046516523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=446919838. IVT= 199087 IEndB= 199087 NGot= 939524096 MDV= 499867529 LenX= 499867529 LenY= 499808039 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523479 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=446731917. 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 112 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.25D+02 9.03D+00. AX will form 112 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.29D+02 2.03D+00. 111 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 8.95D-01 1.17D-01. 111 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.41D-04 3.50D-03. 79 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.51D-07 4.32D-05. 11 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.14D-11 2.53D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.33D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 538 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.066 17.066 280.977 3.568 1.729 121.337 457.156 26.450 520.897 1.762 -6.509 216.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2996.600S 2018-04-11T15:43:20.000+02:00 -88.08714 -18.79137 -9.96859 -9.96350 -9.96170 -9.94495 -9.94046 -9.92691 -9.92530 -9.92490 -9.92457 -9.92183 -9.91899 -9.91020 -9.90601 -9.90492 -9.90377 -9.90267 -9.89063 -7.68774 -5.71118 -5.70665 -5.69637 -0.96377 -0.80645 -0.77651 -0.76177 -0.74765 -0.71512 -0.69469 -0.69382 -0.67820 -0.67131 -0.63310 -0.60644 -0.58135 -0.56622 -0.55119 -0.53251 -0.52155 -0.51318 -0.47996 -0.46000 -0.43835 -0.43408 -0.42647 -0.41855 -0.41553 -0.41304 -0.39250 -0.39051 -0.38273 -0.37452 -0.37305 -0.37004 -0.36705 -0.35131 -0.34235 -0.33448 -0.32924 -0.32586 -0.32429 -0.31692 -0.30635 -0.29421 -0.28348 -0.27471 -0.26864 -0.25620 -0.24635 -0.23917 -0.22588 -0.22151 -0.20046 -0.18859 -0.06720 -0.05425 -0.04920 -0.04821 -0.03786 -0.02293 0.01532 0.02109 0.03998 0.05131 0.05766 0.06080 0.08296 0.08649 0.08845 0.09929 0.10123 0.10757 0.11247 0.11744 0.11996 0.13378 0.14061 0.14488 0.15024 0.15311 0.15729 0.16204 0.16876 0.17205 0.17969 0.18318 0.18766 0.19652 0.20043 0.20238 0.21765 0.22235 0.23458 0.24792 0.25307 0.26165 0.26398 0.27177 0.27865 0.28382 0.28960 0.29558 0.30534 0.30728 0.31442 0.32034 0.32346 0.33030 0.33494 0.33731 0.34424 0.34706 0.35404 0.35758 0.36060 0.36551 0.36892 0.37720 0.38061 0.38711 0.38849 0.39231 0.39498 0.40146 0.40339 0.41065 0.41849 0.41893 0.42424 0.42882 0.43271 0.43703 0.44476 0.45200 0.46251 0.46862 0.47781 0.48683 0.50168 0.51162 0.51937 0.52494 0.53793 0.55299 0.56757 0.58867 0.59868 0.61055 0.62047 0.62622 0.63350 0.64142 0.65962 0.66244 0.68336 0.71460 0.72642 0.73690 0.75359 0.76851 0.78019 0.81720 0.83806 0.85050 0.87272 0.89320 0.90402 0.92005 0.92615 0.93314 0.93675 0.94987 0.97863 0.98153 0.99655 1.02192 1.02368 1.04864 1.05803 1.06560 1.07797 1.10157 1.10988 1.11711 1.15766 1.16300 1.17783 1.22544 1.24554 1.26748 1.27615 1.30215 1.32234 1.34757 1.35823 1.45234 1.46930 1.80528 5.14548 5.17698 5.22448 7.28897 7.56963 22.27350 22.28910 22.39142 22.50046 22.52956 22.54575 22.55718 22.57464 22.59499 22.61191 22.63213 22.65711 22.66456 22.69986 22.71011 22.76412 22.78568 41.56542 191.70964 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 35 36 37 Br S O 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 H H H H H 0.007457 0.185710 -0.274212 0.350464 0.440950 -0.381475 -0.338309 -0.362900 -0.424493 -0.332941 -0.754302 -0.158102 -0.096712 -0.208011 -0.808055 -0.237687 -0.182783 -0.175025 -0.175412 -0.205115 0.213556 0.214124 0.245424 0.237823 0.227005 0.230684 0.270105 0.273577 0.251070 0.239504 0.228860 0.229273 0.222659 0.262229 0.279496 0.253017 0.252548 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 S O C C C C C C C C C C C C C C C C C 0.007457 0.185710 -0.274212 0.350464 0.440950 0.046205 -0.092884 -0.125077 -0.197488 -0.102257 -0.210620 0.092968 0.142792 -0.208011 -0.127264 0.024542 0.096713 0.077991 0.077135 -0.205115 0.00000 -7.56665038e-01 8.67873285e-01 5.58055890e-01 2.73065593e+02 1.70656411e+01 2.80977491e+02 3.56816593e+00 1.72925550e+00 1.21336794e+02 -8.3860 -2.0510 0.0010 0.0016 0.0016 3.7867 7.3625 11.9196 24.8591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.1160 11.9073 24.7274 32.2697 52.3369 59.0782 68.1032 78.0181 127.0970 137.4993 157.7905 176.5455 182.3406 242.7087 246.9148 272.6807 306.2285 310.7015 328.9318 329.7827 362.3696 410.6184 413.3637 442.2554 456.1531 477.6256 501.5955 507.6449 555.8196 596.8661 618.3286 633.8057 701.4550 703.1893 710.5652 726.1770 805.7874 808.5481 824.5233 827.1903 830.0576 851.9198 878.9129 928.5606 939.6007 956.2485 960.6312 965.6313 970.8169 981.0161 985.6903 986.1561 1005.6815 1047.5540 1052.7351 1070.9534 1081.5634 1101.7095 1111.4147 1121.1779 1161.8724 1177.7650 1183.0371 1208.8591 1210.6409 1218.5104 1223.1925 1282.6482 1294.1501 1304.5632 1305.9318 1352.1983 1359.5041 1372.1295 1375.6987 1400.2777 1413.9003 1437.8249 1449.9573 1471.3035 1473.3762 1477.5640 1501.3506 1566.3287 1568.7034 1585.7862 1625.3107 1679.2825 2949.4335 2973.9291 3012.4776 3031.7640 3050.6813 3081.1978 3095.9396 3116.1665 3121.9079 3122.4294 3124.7200 3150.8937 3157.6756 3161.6807 3164.0155 3173.5990 3184.4972 4.3790 8.4821 4.7212 5.2278 4.5846 1.2108 3.3520 5.1335 3.2337 5.9468 3.6855 2.9642 8.1460 3.8218 5.1280 4.7454 4.0307 4.6798 2.7091 4.2468 4.2590 2.8942 2.9304 4.0517 8.3942 3.8509 3.0932 2.4720 3.2638 5.3255 7.1521 6.8070 4.7615 5.4718 2.9996 4.5733 2.4901 1.8558 1.3848 1.3908 1.2591 2.0804 1.7997 1.3422 4.8473 1.3411 1.3958 1.5559 1.3850 1.2214 1.5828 4.6098 2.6079 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