Gaussian 09 GINC-KIMIK2080 CBGUSER 000261776 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 396.4295999999998 0 1 AuxInfo=1/0/N:21,19,16,15,7,20,10,18,11,8,9,17,12,13,14,1,4,2,3,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30BrClClClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s2s8;s3s9;s6s12;s10;s11;s1s13s14;s4s15;s16s18;s5s6;s20;s7;s7;s15;s16;s19;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23942.inp" -scrdir="/scratch/" chk=000261776.chk nprocshared=4 mem=3GB #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 000261776 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 79 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 18 19 20 21 21 21 17 12 13 18 20 14 20 27 8 10 22 23 9 12 11 13 11 15 16 14 17 17 18 24 19 25 19 26 21 28 29 30 1.894 1.7047 1.7111 1.7264 1.2098 1.4227 1.423 1.0238 1.5051 1.508 1.1111 1.1095 1.4306 1.3858 1.4695 1.3932 1.4344 1.3836 1.3888 1.4143 1.4033 1.4083 1.4052 1.0884 1.4066 1.089 1.3921 1.0904 1.5006 1.0983 1.104 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 20 8 8 8 10 10 22 7 7 9 8 8 11 7 7 11 9 9 10 2 2 8 3 3 9 6 6 12 10 10 18 11 11 19 1 1 13 4 4 15 16 16 18 5 5 6 20 20 20 28 28 29 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 27 27 10 22 23 22 23 23 9 12 12 11 13 13 11 15 15 10 16 16 8 14 14 9 17 17 12 17 17 18 24 24 19 25 25 13 14 14 15 19 19 18 26 26 6 21 21 28 29 30 29 30 30 122.988 116.9557 120.0369 102.7349 111.5247 111.9896 112.3489 112.574 105.8455 110.8296 127.7331 121.4344 107.9095 119.3477 132.7427 110.4802 128.1923 121.3275 108.0452 131.8373 120.1175 119.9924 120.9712 119.0312 120.3917 120.3571 119.2507 122.8273 117.6798 119.483 117.0608 121.9861 120.9531 118.9872 121.8666 119.1462 123.9747 114.5889 121.4279 118.2428 118.9165 122.8407 119.6662 119.8509 120.4829 121.5526 125.1537 113.2838 112.6632 109.701 112.4851 106.8722 108.0622 106.7363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 27 27 14 14 27 27 10 10 22 22 23 23 8 8 22 22 23 23 7 7 12 12 7 7 9 9 8 8 13 13 8 8 11 11 7 7 15 15 7 7 11 11 9 9 10 10 2 2 8 8 3 3 9 9 6 6 12 12 10 10 24 24 11 11 25 25 4 4 15 15 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 14 14 14 14 20 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 12 17 12 17 5 21 5 21 9 12 9 12 9 12 11 15 11 15 11 15 11 13 11 13 2 14 2 14 10 16 10 16 3 17 3 17 9 16 9 16 18 24 18 24 19 25 19 25 6 17 6 17 1 14 1 14 1 13 1 13 4 19 4 19 18 26 18 26 16 26 16 26 28 29 30 28 29 30 -49.9644 131.1833 131.6431 -47.2092 -3.8646 177.2276 174.4802 -4.4276 0.2421 -179.1384 -120.3018 60.3178 121.2861 -58.0944 -0.2195 179.8356 119.7554 -60.1895 -120.8625 59.1926 -0.1798 179.9091 179.246 -0.6651 1.863 -178.9582 -177.4583 1.7204 0.0342 179.9882 179.9288 -0.1173 179.5554 -0.7004 -0.3294 179.4147 0.1232 -179.8371 -179.9275 0.1122 179.9088 -0.0124 -0.0308 -179.952 179.9365 -0.122 -0.1141 179.8274 -1.0747 177.7578 179.7549 -1.4126 1.8562 -179.2611 -177.888 0.9947 -2.06 178.959 179.0479 0.0668 179.9569 -0.0463 -0.121 179.8758 0.0396 179.994 -179.9036 0.0508 -179.9603 0.0856 0.0428 -179.9113 120.9833 2.0628 -116.5734 -60.1551 -179.0755 62.2883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 180 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 30 30 30 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= 12090 NPrTT= 59446 LenC2= 10082 LenP2D= 31520. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 1.34D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00478 0.00938 0.01351 0.01497 0.01518 0.01560 0.01663 0.01693 0.01798 0.01826 0.02010 0.02035 0.02065 0.02101 0.02108 0.02119 0.02129 0.02138 0.02174 0.02198 0.03157 0.04430 0.04902 0.06963 0.07060 0.07575 0.08526 0.09291 0.14949 0.15176 0.15776 0.16007 0.16009 0.16218 0.16317 0.17043 0.18550 0.21357 0.22493 0.22813 0.23591 0.24103 0.24737 0.24939 0.24988 0.25000 0.25015 0.25037 0.25865 0.27681 0.27831 0.30207 0.30892 0.31982 0.32275 0.32497 0.32645 0.33273 0.33650 0.33823 0.33897 0.34536 0.34768 0.34927 0.34990 0.35016 0.35973 0.36775 0.39029 0.40637 0.41715 0.41867 0.43177 0.43747 0.44214 0.44953 0.45946 0.46496 0.47049 0.49288 0.53572 0.54371 0.92439 RFO step: Lambda=-3.72561877D-08. 1 2 0.00062708 0.00000052 0.00000062 0.00000041 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 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 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 3.68620 3.42177 3.42788 3.44537 2.37766 2.68248 2.66627 1.93286 2.86343 2.86890 2.09189 2.09184 2.70301 2.63829 2.79540 2.66943 2.70387 2.65344 2.67442 2.68660 2.67319 2.69811 2.66578 2.06696 2.67057 2.06234 2.66538 2.06649 2.88070 2.08895 2.08022 2.08707 2.16315 2.04709 2.05204 1.79156 1.94295 1.94880 1.96436 1.96440 1.85442 1.92950 2.24364 2.10976 1.88885 2.07142 2.32278 1.93029 2.23604 2.11685 1.88456 2.30679 2.09183 2.06655 2.09998 2.11574 2.09474 2.09292 2.09549 2.12529 2.10567 2.05206 2.05193 2.12446 2.10680 2.08201 2.11612 2.08505 2.10246 2.06049 2.12019 2.07193 2.07320 2.13805 2.08569 2.10246 2.09503 2.13824 2.15455 1.99016 1.90524 1.90005 1.97803 1.88192 1.88837 1.90793 -1.05749 2.10367 2.30814 -0.81389 0.00278 3.12223 2.91975 -0.24398 -0.00559 -3.12091 -2.11099 1.05687 2.10277 -1.01256 0.00274 -3.13887 2.09334 -1.04827 -2.09485 1.04673 0.00639 -3.11972 3.12406 -0.00206 0.06687 -3.12043 -3.04607 0.04981 -0.00449 3.13641 3.11851 -0.02378 3.11782 -0.03206 -0.00364 3.12966 0.00091 -3.14009 -3.14067 0.00151 3.14151 0.00047 -0.00010 -3.14114 3.14112 -0.00202 -0.00123 3.13882 -0.08854 3.03406 3.09963 -0.06095 0.02087 -3.13016 -3.11243 0.01972 -0.00161 -3.13398 -3.12444 0.02638 3.14126 -0.00162 -0.00088 3.13942 -0.00043 3.14081 -3.14050 0.00074 -3.14098 0.00097 0.00191 -3.13933 1.45873 -0.59143 -2.71857 -1.66048 2.57254 0.44540 -0.00001 0.00001 0.00003 -0.00001 -0.00006 0.00002 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 0.00023 0.00024 0.00018 0.00027 0.00027 0.00021 -0.00015 0.00006 0.00012 -0.00002 -0.00009 0.00006 0.00016 -0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00010 -0.00006 0.00001 -0.00010 -0.00003 0.00002 0.00002 0.00005 0.00006 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00009 0.00002 0.00001 -0.00001 -0.00010 0.00009 0.00006 0.00002 0.00006 -0.00005 0.00005 -0.00005 -0.00004 0.00000 0.00007 -0.00007 -0.00004 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00002 -0.00004 0.00006 0.00004 -0.00015 0.00011 -0.00010 0.00008 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00009 -0.00011 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00002 0.00007 -0.00005 -0.00014 0.00012 0.00017 -0.00011 -0.00003 -0.00002 -0.00058 -0.00064 -0.00084 -0.00090 -0.00019 -0.00073 0.00007 -0.00047 0.00004 -0.00005 -0.00007 -0.00015 -0.00003 -0.00011 0.00004 0.00002 0.00015 0.00013 0.00011 0.00009 -0.00010 -0.00008 -0.00002 0.00000 -0.00009 0.00005 -0.00018 -0.00004 0.00013 0.00007 0.00010 0.00004 -0.00008 0.00001 -0.00005 0.00004 -0.00011 -0.00005 -0.00008 -0.00003 0.00005 0.00004 0.00002 0.00001 0.00008 0.00006 0.00002 -0.00001 0.00015 0.00021 0.00001 0.00007 0.00001 0.00011 -0.00007 0.00002 0.00009 -0.00001 0.00003 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00149 -0.00134 -0.00152 -0.00094 -0.00080 -0.00097 3.68605 3.42184 3.42799 3.44535 2.37757 2.68255 2.66642 1.93284 2.86339 2.86887 2.09189 2.09185 2.70311 2.63823 2.79542 2.66933 2.70384 2.65345 2.67444 2.68664 2.67325 2.69809 2.66576 2.06695 2.67055 2.06234 2.66539 2.06649 2.88062 2.08896 2.08022 2.08705 2.16305 2.04718 2.05210 1.79158 1.94301 1.94876 1.96441 1.96435 1.85438 1.92949 2.24371 2.10969 1.88880 2.07140 2.32284 1.93029 2.23604 2.11685 1.88459 2.30675 2.09185 2.06653 2.09995 2.11580 2.09478 2.09277 2.09560 2.12519 2.10575 2.05208 2.05192 2.12445 2.10681 2.08201 2.11609 2.08509 2.10248 2.06058 2.12008 2.07194 2.07318 2.13806 2.08568 2.10250 2.09501 2.13822 2.15462 1.99011 1.90510 1.90017 1.97821 1.88181 1.88834 1.90791 -1.05807 2.10303 2.30729 -0.81479 0.00259 3.12149 2.91983 -0.24445 -0.00555 -3.12096 -2.11105 1.05672 2.10274 -1.01267 0.00278 -3.13885 2.09349 -1.04814 -2.09474 1.04681 0.00629 -3.11980 3.12403 -0.00206 0.06678 -3.12038 -3.04625 0.04978 -0.00436 3.13648 3.11861 -0.02374 3.11774 -0.03206 -0.00369 3.12970 0.00080 -3.14015 -3.14075 0.00148 3.14155 0.00051 -0.00008 -3.14112 3.14121 -0.00196 -0.00121 3.13881 -0.08838 3.03427 3.09964 -0.06089 0.02089 -3.13004 -3.11251 0.01975 -0.00152 -3.13399 -3.12440 0.02631 3.14127 -0.00162 -0.00087 3.13943 -0.00042 3.14081 -3.14047 0.00076 -3.14100 0.00096 0.00189 -3.13934 1.45724 -0.59278 -2.72009 -1.66143 2.57174 0.44443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.003507 0.000627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.463000e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 18 19 20 21 21 21 17 12 13 18 20 14 20 27 8 10 22 23 9 12 11 13 11 15 16 14 17 17 18 24 19 25 19 26 21 28 29 30 1.9507 1.8107 1.814 1.8232 1.2582 1.4195 1.4109 1.0228 1.5153 1.5182 1.107 1.107 1.4304 1.3961 1.4793 1.4126 1.4308 1.4041 1.4152 1.4217 1.4146 1.4278 1.4107 1.0938 1.4132 1.0913 1.4105 1.0935 1.5244 1.1054 1.1008 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 20 8 8 8 10 10 22 7 7 9 8 8 11 7 7 11 9 9 10 2 2 8 3 3 9 6 6 12 10 10 18 11 11 19 1 1 13 4 4 15 16 16 18 5 5 6 20 20 20 28 28 29 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 27 27 10 22 23 22 23 23 9 12 12 11 13 13 11 15 15 10 16 16 8 14 14 9 17 17 12 17 17 18 24 24 19 25 25 13 14 14 15 19 19 18 26 26 6 21 21 28 29 30 29 30 30 123.9396 117.2895 117.5734 102.6491 111.3231 111.6583 112.5494 112.5518 106.2504 110.552 128.551 120.8801 108.2229 118.6836 133.0857 110.5973 128.1159 121.2868 107.9774 132.1693 119.8533 118.4045 120.3201 121.2232 120.0196 119.9157 120.063 121.7704 120.6463 117.5743 117.5669 121.7225 120.7106 119.2906 121.2449 119.4644 120.4623 118.0576 121.4779 118.713 118.7858 122.5012 119.5011 120.4623 120.0366 122.5123 123.4467 114.028 109.1623 108.8648 113.333 107.826 108.1958 109.3163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 27 27 14 14 27 27 10 10 22 22 23 23 8 8 22 22 23 23 7 7 12 12 7 7 9 9 8 8 13 13 8 8 11 11 7 7 15 15 7 7 11 11 9 9 10 10 2 2 8 8 3 3 9 9 6 6 12 12 10 10 24 24 11 11 25 25 4 4 15 15 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 14 14 14 14 20 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 12 17 12 17 5 21 5 21 9 12 9 12 9 12 11 15 11 15 11 15 11 13 11 13 2 14 2 14 10 16 10 16 3 17 3 17 9 16 9 16 18 24 18 24 19 25 19 25 6 17 6 17 1 14 1 14 1 13 1 13 4 19 4 19 18 26 18 26 16 26 16 26 28 29 30 28 29 -60.5895 120.5315 132.2465 -46.6325 0.1591 178.8904 167.2895 -13.9792 -0.32 -178.8152 -120.9508 60.554 120.4796 -58.0156 0.157 -179.8438 119.9394 -60.0613 -120.0262 59.973 0.3663 -178.7468 178.9952 -0.1179 3.8312 -178.7876 -174.527 2.8542 -0.2574 179.7031 178.6773 -1.3623 178.6382 -1.8372 -0.2084 179.3163 0.0522 -179.914 -179.9471 0.0867 179.995 0.027 -0.0058 -179.9738 179.9731 -0.1158 -0.0703 179.8409 -5.0729 173.8391 177.5957 -3.4923 1.196 -179.3448 -178.3292 1.13 -0.0921 -179.5639 -179.017 1.5112 179.9812 -0.0929 -0.0505 179.8754 -0.0245 179.9553 -179.9372 0.0426 -179.9648 0.0553 0.1093 -179.8705 83.579 -33.8866 -155.7625 -95.1387 147.3956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 396.4295999999998 AuxInfo=1/0/N:21,19,16,15,7,20,10,18,11,8,9,17,12,13,14,1,4,2,3,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30BrClClClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s2s8;s3s9;s6s12;s10;s11;s1s13s14;s4s15;s16s18;s5s6;s20;s7;s7;s15;s16;s19;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.487757 0.000000 3.328189 6.251075 0.000000 10.007540 8.460253 7.278811 0.000000 4.679215 2.806997 6.494505 10.270192 0.000000 2.895004 3.074434 5.122162 10.004552 2.300040 0.000000 6.165816 3.172225 5.102811 5.293983 5.202491 5.082084 0.000000 4.669138 2.681074 4.021925 6.309986 4.238098 3.736687 1.505064 0.000000 4.199442 4.021799 2.698304 5.938268 5.100316 4.239412 2.417238 1.430583 0.000000 6.536672 4.618770 4.666866 3.963634 6.404889 6.078805 1.508031 2.353727 2.350018 0.000000 5.539287 5.000551 3.280271 4.495074 6.356834 5.684826 2.417676 2.344970 1.469486 1.434353 0.000000 4.133843 1.704702 4.547330 7.678412 3.041935 2.491153 2.595840 1.385773 2.456569 3.714953 3.666956 0.000000 2.920117 4.540312 1.711124 7.090290 4.992352 3.725998 3.726232 2.437422 1.393152 3.724694 2.622821 2.836302 0.000000 2.791174 2.718003 4.023323 8.608253 2.836308 1.422709 3.853365 2.413036 2.818469 4.712987 4.262323 1.414277 2.452259 0.000000 7.867512 5.768128 5.711042 2.692764 7.659827 7.449208 2.601642 3.714128 3.668509 1.383567 2.456674 5.047551 5.000562 6.093259 0.000000 6.173420 6.382117 3.276835 4.002037 7.593801 6.817717 3.728666 3.712495 2.609773 2.446516 1.388848 4.989711 3.341437 5.406991 2.850667 0.000000 1.894032 4.016065 2.706321 8.336787 3.980873 2.422612 4.273148 2.780110 2.412587 4.699251 3.843061 2.438068 1.403274 1.408341 6.056560 4.718119 0.000000 8.289185 6.986695 5.660209 1.726432 8.695961 8.320604 3.830176 4.670635 4.214486 2.378581 2.768709 6.053355 5.370125 6.913987 1.405162 2.419715 6.610458 0.000000 7.577071 7.265191 4.640755 2.691261 8.689899 8.074779 4.283834 4.694682 3.835807 2.790257 2.408512 6.053676 4.722420 6.652895 2.456463 1.406616 6.077373 1.392136 0.000000 4.004088 3.095208 6.278390 10.708905 1.209790 1.422993 5.609714 4.453015 5.183660 6.767970 6.563811 3.130236 4.841441 2.500709 8.092078 7.765577 3.615608 9.073454 8.955635 0.000000 4.699136 4.284684 7.430765 12.169783 2.409590 2.442344 7.030158 5.879927 6.578766 8.215330 7.989225 4.524784 6.110339 3.794562 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2.928275 4.301859 4.539437 2.187024 3.470879 5.543885 5.935291 6.756549 1.093788 3.958307 6.892833 2.182284 3.460333 8.571952 10.007685 3.054346 3.053675 0.000000 5.802800 7.053711 2.643388 4.960246 7.855245 6.993441 4.614823 4.301904 2.978863 3.461440 2.190026 5.436626 3.261151 5.623482 3.955896 1.091346 4.670002 3.425866 2.169205 7.958443 9.355090 5.328691 5.330835 5.049490 0.000000 8.264202 8.447716 5.146747 2.909589 9.689330 9.082373 5.416726 5.778256 4.807266 3.912211 3.437211 7.123087 5.544932 7.666422 3.455414 2.181726 6.948720 2.174699 1.093541 9.956522 11.417978 5.979622 5.981056 4.350672 2.504426 0.000000 2.857847 3.896207 5.425935 10.810142 3.222024 1.022826 5.859992 4.477319 4.843260 6.797129 6.309100 3.273869 4.133452 2.095839 8.191366 7.390975 2.765225 9.018259 8.692994 2.091148 2.566342 6.243006 6.069252 8.744496 7.377660 9.566813 0.000000 5.732449 4.235675 8.265476 12.604442 2.933844 3.008697 7.232614 6.217577 7.085123 8.530664 8.456826 4.827172 6.756703 4.310358 9.833125 9.728206 5.476260 10.918718 10.893923 2.156854 1.105423 7.205278 7.299224 10.107708 9.923783 11.875403 3.119694 0.000000 5.421364 5.148151 8.125549 12.956864 2.645006 3.321690 7.766773 6.637175 7.300698 8.930760 8.694817 5.332665 6.797442 4.582302 10.256998 9.865845 5.493114 11.238427 11.085782 2.149588 1.100803 7.654723 8.071653 10.625472 9.947722 12.008744 3.501520 1.782905 0.000000 4.480357 5.039014 7.432327 12.766063 3.335100 2.600659 7.602986 6.332405 6.865389 8.698288 8.327800 4.998460 6.194148 4.009137 10.076985 9.453174 4.794900 10.994758 10.739983 2.208444 1.104429 7.745564 7.800286 10.529961 9.451976 11.634239 2.260651 1.790025 1.798842 0.000000 0.3261360 0.1077219 0.0828691 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= 234 234 234 234 236 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 12090 NPrTT= 59446 LenC2= 10026 LenP2D= 31256. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 1.57D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 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= 232 233 234 234 234 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2098.97472493142 -2098.85798947503 0.116735456385 -2099.17056193408 -0.312572459046 -2099.10868923785 0.061872696231 -2099.32508213321 -0.216392895356 -2099.34591714413 -0.020835010922 -2099.34760023603 -0.001683091903 -2099.34797733099 -0.000377094957 -2099.34800579999 -0.000028469002 -2099.34801451190 -0.000008711911 -2099.34801517514 -0.000000663242 -2099.34801523393 -0.000000058788 -2099.34801524357 -0.000000009635 -2099.34801524421 -0.000000000646 -2099.34801524435 -0.000000000141 -2099.34801524434 0.000000000016 -2099.34801524436 -0.000000000028 -2099.34801524 17 2.084373505243e+03 -8.806553362192e+03 2.693989233578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 213673 IEndB= 213673 NGot= 402653184 MDV= 402520414 LenX= 402520414 LenY= 402455964 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. Fock matrices will be formed incrementally for 20 cycles. 7.52743808e-01 9.41069028e-02 -1.02809917e+00 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 35 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006607843 0.027758651 -0.001044160 0.010913768 -0.049081643 -0.007730342 -0.015875648 0.047177909 -0.000407619 -0.043896657 -0.012565240 0.004235583 -0.023345583 -0.031780374 0.059412719 -0.002460820 -0.015841224 -0.000715487 0.000300502 -0.007006060 0.000764585 -0.006531497 0.005470835 0.001778651 -0.003292462 -0.018324766 0.001135284 0.010381821 0.004794814 -0.001159745 0.011045230 -0.011988360 -0.000411435 -0.008822511 0.035227627 0.001597045 0.015286680 -0.022775373 -0.001242031 0.014420307 -0.002899222 -0.000395889 -0.002255505 -0.001657634 0.000279547 -0.009536044 0.013698955 0.000336454 -0.003703617 -0.010244664 -0.000232619 0.020852426 0.000506258 -0.001920672 0.001979278 0.011736058 -0.000546055 0.016083366 0.039278835 -0.052328322 0.018002977 -0.006877699 0.001902152 -0.000084909 0.001132981 -0.001661562 0.000072863 0.000808671 0.000891772 -0.001427218 -0.003422136 0.000238854 0.000364008 0.001111069 -0.000096924 -0.002458068 0.000705935 0.000192034 0.002130495 -0.001027737 0.002916674 -0.001365982 -0.000062492 -0.005172842 -0.003038827 0.000735039 0.000270740 -0.000346216 0.005410986 -0.000886392 0.059412719 0.015811532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2099.37371159219 -2099.37372182592 -0.000010233728 -2099.37372176242 0.000000063500 -2099.37372186731 -0.000000104887 -2099.37372188010 -0.000000012793 -2099.37372188296 -0.000000002860 -2099.37372188332 -0.000000000365 -2099.37372188333 -0.000000000005 -2099.37372188335 -0.000000000022 -2099.37372188 9 2.083153579078e+03 -8.734004204122e+03 2.658328656547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 213673 IEndB= 213673 NGot= 402653184 MDV= 402520414 LenX= 402520414 LenY= 402455964 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 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 -100.728468 -100.721465 -100.710923 -18.747345 -14.053723 -10.019601 -9.998136 -9.995521 -9.993141 -9.991352 -9.979829 -9.956765 -9.951829 -9.941672 -9.941309 -9.934847 -9.932723 -9.931237 -9.929984 -9.913650 -9.207479 -9.200358 -9.189940 -7.033498 -7.026415 -7.019468 -7.018887 -7.015687 -7.012322 -7.011780 -7.002032 -7.001579 -0.964130 -0.885693 -0.850987 -0.825591 -0.816035 -0.796648 -0.782221 -0.761060 -0.739201 -0.713596 -0.693255 -0.685893 -0.660450 -0.649643 -0.601649 -0.569918 -0.565938 -0.543759 -0.533188 -0.504999 -0.489465 -0.473876 -0.443214 -0.432944 -0.429976 -0.428699 -0.421005 -0.415245 -0.409675 -0.399241 -0.394009 -0.383417 -0.377172 -0.365858 -0.360253 -0.358642 -0.354533 -0.342090 -0.336461 -0.332492 -0.328088 -0.313709 -0.300795 -0.298253 -0.284649 -0.282108 -0.276614 -0.273480 -0.263921 -0.247882 -0.241980 -0.232306 -0.216549 -0.212262 -0.093911 -0.085823 -0.073384 -0.058122 -0.043217 -0.031827 -0.025098 -0.022178 -0.012015 0.015551 0.040805 0.045332 0.050048 0.084822 0.089437 0.091798 0.102137 0.108258 0.118390 0.129347 0.138768 0.142486 0.145247 0.154073 0.154769 0.162973 0.176438 0.183365 0.188937 0.198068 0.206998 0.208533 0.221062 0.237286 0.242172 0.243896 0.250417 0.260000 0.264582 0.274606 0.280712 0.285292 0.289647 0.300160 0.305459 0.307598 0.311670 0.321523 0.329752 0.338195 0.343756 0.349823 0.355376 0.356937 0.362439 0.373297 0.376260 0.384194 0.387173 0.389356 0.394602 0.401410 0.408242 0.415860 0.422062 0.432186 0.434328 0.450815 0.452602 0.461656 0.470851 0.482743 0.492090 0.505408 0.512230 0.516781 0.520086 0.526473 0.538097 0.554421 0.562225 0.584800 0.591458 0.602516 0.616092 0.622714 0.641239 0.649884 0.655094 0.676256 0.687140 0.691911 0.698437 0.705940 0.714767 0.736608 0.770142 0.781155 0.791606 0.795692 0.815221 0.817822 0.834022 0.844577 0.875126 0.889227 0.902327 0.921959 0.929813 0.943177 0.954543 0.961048 0.993735 1.010107 1.022115 1.040375 1.049549 1.066033 1.070923 1.089495 1.101846 1.122263 1.149667 1.157233 1.187982 1.206573 1.223279 1.252410 1.285629 1.319889 1.406146 1.433131 1.484341 1.685182 5.860590 5.867973 5.881380 5.898960 5.901085 5.904034 5.906954 5.941474 5.944496 7.896788 8.811385 8.889062 8.922304 22.231478 22.401428 22.407897 22.510382 22.536938 22.565678 22.586955 22.596211 22.627171 22.652570 22.689522 22.704809 22.716337 22.776610 22.807838 31.495135 41.545550 217.710486 217.773521 217.817735 137.016770 137.016803 137.016873 29.117158 22.044853 15.958939 15.955112 15.956109 15.955776 15.954107 15.956491 15.952218 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-0.00043 0.00576 -0.00761 -0.02300 -0.00610 0.00244 -0.09246 -0.01643 -0.02982 0.01607 -0.03996 -0.04356 0.00256 -0.01111 -0.00923 -0.01582 -0.00674 -0.12629 -0.02173 -0.00698 0.01352 0.01146 -0.01048 -0.00106 -0.00278 -0.00779 0.00995 -0.00515 -0.00575 -0.00545 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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 1.21536 0.78947 1.19067 1.10058 1.35723 0.37659 0.29589 0.54466 0.01930 0.01922 0.02109 0.74384 1.22400 0.97508 1.00918 1.09403 0.92353 1.80152 1.78364 1.80208 0.22701 0.22881 0.22752 0.91196 0.68002 0.91304 0.89406 0.59821 0.95118 0.74384 1.22400 0.97508 1.00917 1.09474 0.92333 1.80079 1.78411 1.80236 0.22701 0.22863 0.22760 0.90304 0.68758 0.91555 0.88611 0.59545 0.96378 0.74383 1.22402 0.97467 1.01019 1.08900 0.92729 1.78362 1.80169 1.80219 0.22878 0.22732 0.22789 0.67999 0.91063 0.91030 0.59866 0.93658 0.97514 1.13253 0.85916 0.97639 0.85955 1.27701 1.05242 1.04573 0.39531 0.35559 0.26529 1.15915 0.83110 0.82105 0.74781 0.94644 1.12188 1.05029 0.13758 0.40184 0.27762 1.17419 0.81413 0.72139 0.68830 0.85138 0.91568 0.94266 0.18892 0.14677 0.25689 1.17434 0.81371 0.75316 0.38134 0.91421 0.89921 0.78490 -0.19309 -0.16510 0.19927 1.17432 0.81370 0.75120 0.45309 0.91181 0.90208 0.80011 -0.04189 -0.38694 0.20329 1.17438 0.81374 0.75435 0.43277 0.91645 0.90352 0.76385 -0.08777 -0.16961 0.20581 1.17433 0.81376 0.75203 0.45457 0.89317 0.92174 0.79738 -0.08970 -0.13465 0.22029 1.17440 0.81373 0.72822 0.83968 0.93091 0.77660 0.85055 0.29631 0.01187 0.25047 1.17440 0.81383 0.72880 0.77896 0.90928 0.78660 0.86110 0.14502 -0.07089 0.24015 1.17430 0.81403 0.75541 0.27825 0.83266 0.90706 0.84789 -0.07389 -0.54976 0.17186 1.17432 0.81399 0.74588 0.57426 0.90800 0.94351 0.78551 0.03464 0.19623 0.22329 1.17437 0.81400 0.75278 0.55477 0.90526 0.95666 0.75246 0.02922 0.19075 0.23070 1.17446 0.81388 0.73046 0.77802 0.86234 0.82315 0.85349 0.16705 0.04689 0.28714 1.17451 0.81396 0.75179 0.64569 0.76526 0.94075 0.82150 -0.03611 -0.01902 0.24818 1.17438 0.81408 0.75286 0.52548 0.93377 0.90844 0.77458 0.09513 0.01749 0.23102 1.17461 0.81416 0.79659 0.24890 0.89734 0.75291 0.80601 0.06598 0.13022 0.08532 1.17419 0.81432 0.72637 0.71549 0.86582 0.93166 0.94227 0.15036 0.21315 0.23733 0.50185 0.22428 0.50252 0.22877 0.51124 0.21734 0.51197 0.21668 0.51098 0.23020 0.48955 0.19154 0.50243 0.23985 0.50401 0.23357 0.50960 0.27169 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 Br Cl Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H 0.069942 0.011281 0.007818 -0.051777 -0.218988 -0.494751 -0.700306 0.438033 0.419228 0.292497 0.197076 -0.672755 -0.367249 0.842193 -0.399609 -0.360984 -0.536880 -0.106508 -0.227234 0.227979 -0.770953 0.273872 0.268717 0.271417 0.271356 0.258823 0.318913 0.257722 0.262420 0.218709 0.00000 7.36246892e-01 1.22482894e-01 -1.14281781e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8714 0.3113 -2.9048 3.4694 -141.3257 -147.7709 -156.3746 2.5870 -11.4991 3.2028 7.1647 0.7195 -7.8842 2.5870 -11.4991 3.2028 223.9098 -78.7480 30.0713 -27.4483 17.8141 -37.5929 0.3023 -20.2126 9.1569 6.5214 -10140.0519 -2996.5051 -375.4185 -309.6650 62.4164 -134.1644 97.8686 192.7711 95.1937 -2154.5552 -1887.7172 -595.1846 73.7583 38.6501 -21.6689 0 -2099.3737219 4.799E-9 2.313E-5 5.3268007,0.5349157,-5.8617164,1.9233673,-8.5492857,2.3811683 C01 [X(C15H9Br1Cl3N1O1)] 0.7362469 0.1224829 -1.1428178 @ -0.000014730 -0.000000159 0.000004830 -0.000000248 -0.000013132 -0.000005396 0.000001828 0.000030708 0.000002100 0.000005800 0.000003861 -0.000001531 0.000014149 0.000006160 -0.000064542 -0.000011325 0.000008766 -0.000048602 -0.000000748 0.000015442 0.000012839 0.000020335 -0.000041345 -0.000011849 0.000010678 0.000055352 0.000002945 0.000005643 0.000005007 -0.000003423 -0.000001101 -0.000018148 -0.000002995 -0.000036435 0.000010018 -0.000001534 -0.000017120 -0.000070854 0.000008906 -0.000005319 0.000007606 -0.000008320 -0.000008467 0.000002898 0.000000421 -0.000010589 0.000005048 0.000002411 0.000028825 0.000026609 0.000006559 -0.000002261 -0.000009979 -0.000000328 0.000007812 0.000007347 0.000000895 0.000040035 -0.000011160 0.000142834 -0.000032222 0.000019926 -0.000009198 -0.000000776 -0.000005216 -0.000006285 -0.000000274 0.000001468 -0.000006882 0.000000364 0.000002462 -0.000002746 0.000002365 -0.000003183 0.000003147 -0.000000911 -0.000001973 0.000002346 -0.000002738 -0.000001681 0.000002768 0.000000060 -0.000012167 -0.000005611 -0.000003493 -0.000008958 -0.000011550 0.000010863 -0.000010723 -0.000002207 396.4295999999998 AuxInfo=1/0/N:21,19,16,15,7,20,10,18,11,8,9,17,12,13,14,1,4,2,3,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30BrClClClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s2s8;s3s9;s6s12;s10;s11;s1s13s14;s4s15;s16s18;s5s6;s20;s7;s7;s15;s16;s19;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000261776 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H9BrCl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.4295999999998 0 1 AuxInfo=1/0/N:21,19,16,15,7,20,10,18,11,8,9,17,12,13,14,1,4,2,3,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30BrClClClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s2s8;s3s9;s6s12;s10;s11;s1s13s14;s4s15;s16s18;s5s6;s20;s7;s7;s15;s16;s19;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24834.inp" -scrdir="/scratch/" chk=000261776-Freq.chk nprocshared=4 mem=3GB #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 000261776 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 79 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000195 0.000046 0.031062 0.008724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.070533e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1893.1482297440 253 571 253 86 86 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 30 30 30 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 0 396.4295999999998 AuxInfo=1/0/N:21,19,16,15,7,20,10,18,11,8,9,17,12,13,14,1,4,2,3,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30BrClClClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s2s8;s3s9;s6s12;s10;s11;s1s13s14;s4s15;s16s18;s5s6;s20;s7;s7;s15;s16;s19;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.704089 0.000000 3.310155 6.443813 0.000000 10.171408 8.634270 7.453553 0.000000 4.757783 3.166542 6.521895 10.433780 0.000000 3.109355 3.106081 5.270377 10.175637 2.341390 0.000000 6.261692 3.228963 5.208079 5.418490 5.323446 5.103391 0.000000 4.758635 2.762786 4.125785 6.449950 4.324871 3.758879 1.515259 0.000000 4.255655 4.109279 2.801749 6.075909 5.120854 4.287210 2.421514 1.430371 0.000000 6.603304 4.690825 4.754346 4.087707 6.478439 6.118117 1.518155 2.368181 2.354145 0.000000 5.585749 5.087086 3.366485 4.623327 6.383641 5.739558 2.424957 2.357439 1.479262 1.430825 0.000000 4.231977 1.810723 4.638888 7.830204 3.180348 2.482200 2.623351 1.396125 2.458658 3.742563 3.685937 0.000000 2.933253 4.631753 1.813953 7.248693 4.967596 3.774343 3.746442 2.445613 1.412604 3.748586 2.653010 2.825233 0.000000 2.909228 2.810527 4.144451 8.795460 2.882088 1.419509 3.903019 2.455227 2.867886 4.770822 4.322365 1.421686 2.479699 0.000000 7.946765 5.847239 5.804263 2.790221 7.751905 7.506985 2.628308 3.748771 3.693633 1.404139 2.470948 5.096672 5.045453 6.171414 0.000000 6.208873 6.496078 3.342951 4.111339 7.613878 6.904784 3.760379 3.751184 2.646123 2.462953 1.415240 5.032909 3.394418 5.491150 2.864637 0.000000 1.950653 4.118095 2.801956 8.510406 3.966460 2.473818 4.311969 2.808231 2.449200 4.741643 3.888299 2.437003 1.414591 1.427781 6.119512 4.784230 0.000000 8.359416 7.082368 5.750012 1.823211 8.764907 8.399386 3.865512 4.716368 4.255533 2.407269 2.800172 6.110204 5.431809 7.005820 1.410671 2.439194 6.687298 0.000000 7.620643 7.377153 4.706826 2.791071 8.726383 8.163211 4.323694 4.741088 3.877104 2.818887 2.440705 6.107099 4.781262 6.743941 2.473371 1.413207 6.150122 1.410456 0.000000 4.108904 3.283842 6.336982 10.874483 1.258206 1.410927 5.679448 4.500750 5.204102 6.820775 6.594757 3.190340 4.828524 2.498428 8.165591 7.807416 3.599227 9.143261 9.009644 0.000000 4.871154 4.400440 7.546412 12.357726 2.453804 2.462941 7.101940 5.942056 6.636503 8.285744 8.054536 4.584596 6.149390 3.818390 9.631055 9.253401 4.817429 10.625010 10.479997 1.524402 0.000000 6.795723 3.224991 5.930975 5.697692 5.099823 5.372872 1.106980 2.177448 3.183375 2.195250 3.192004 2.986754 4.437514 4.306365 3.005137 4.456889 4.873591 4.301837 4.902750 5.679977 7.105750 0.000000 6.799733 3.135982 5.910951 5.697055 5.771141 5.389118 1.106953 2.181617 3.183599 2.195260 3.192570 2.977642 4.428361 4.314193 3.004660 4.458104 4.872936 4.301641 4.903675 6.006338 7.319091 1.771031 0.000000 8.779492 5.973459 6.833565 2.920420 8.093158 8.016048 2.928276 4.301860 4.539438 2.187025 3.470880 5.543886 5.935291 6.756550 1.093789 3.958308 6.892834 2.182284 3.460333 8.571952 10.007685 3.054346 3.053675 0.000000 5.802800 7.053711 2.643389 4.960245 7.855245 6.993441 4.614824 4.301904 2.978863 3.461440 2.190026 5.436627 3.261151 5.623483 3.955896 1.091346 4.670003 3.425865 2.169205 7.958443 9.355091 5.328691 5.330835 5.049490 0.000000 8.264203 8.447716 5.146748 2.909588 9.689330 9.082374 5.416727 5.778256 4.807266 3.912211 3.437211 7.123087 5.544932 7.666423 3.455414 2.181727 6.948721 2.174699 1.093541 9.956522 11.417978 5.979622 5.981056 4.350673 2.504426 0.000000 2.857847 3.896206 5.425935 10.810141 3.222023 1.022826 5.859991 4.477319 4.843260 6.797128 6.309100 3.273869 4.133452 2.095838 8.191366 7.390975 2.765225 9.018258 8.692994 2.091147 2.566342 6.243006 6.069252 8.744497 7.377660 9.566813 0.000000 5.732449 4.235675 8.265476 12.604441 2.933843 3.008696 7.232614 6.217577 7.085123 8.530664 8.456826 4.827171 6.756703 4.310357 9.833124 9.728206 5.476260 10.918718 10.893923 2.156854 1.105422 7.205278 7.299224 10.107708 9.923783 11.875403 3.119693 0.000000 5.421363 5.148150 8.125548 12.956863 2.645005 3.321689 7.766772 6.637175 7.300698 8.930760 8.694816 5.332664 6.797442 4.582301 10.256998 9.865845 5.493113 11.238427 11.085782 2.149588 1.100802 7.654723 8.071653 10.625472 9.947722 12.008744 3.501519 1.782904 0.000000 4.480357 5.039013 7.432326 12.766062 3.335099 2.600659 7.602986 6.332405 6.865389 8.698288 8.327800 4.998460 6.194148 4.009136 10.076984 9.453174 4.794900 10.994758 10.739983 2.208443 1.104429 7.745564 7.800285 10.529961 9.451976 11.634239 2.260651 1.790024 1.798842 0.000000 C15H9BrCl3NO 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 0 396.4295999999998 AuxInfo=1/0/N:21,19,16,15,7,20,10,18,11,8,9,17,12,13,14,1,4,2,3,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30BrClClClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s2s8;s3s9;s6s12;s10;s11;s1s13s14;s4s15;s16s18;s5s6;s20;s7;s7;s15;s16;s19;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3261360 0.1077219 0.0828691 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= 12090 NPrTT= 59446 LenC2= 10026 LenP2D= 31256. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 1.57D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 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= 234 234 234 234 234 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2099.02285512577 -2098.43781242455 0.585042701228 -2099.00412354156 -0.566311117016 -2099.26137294119 -0.257249399632 -2099.34047776722 -0.079104826028 -2099.36973339727 -0.029255630045 -2099.37305880533 -0.003325408068 -2099.37370582882 -0.000647023488 -2099.37376125766 -0.000055428841 -2099.37377618046 -0.000014922793 -2099.37377798678 -0.000001806323 -2099.37377844613 -0.000000459356 -2099.37377851718 -0.000000071049 -2099.37377852684 -0.000000009661 -2099.37377852748 -0.000000000635 -2099.37377852750 -0.000000000021 -2099.37377852756 -0.000000000059 -2099.37377852757 -0.000000000014 -2099.37377853 18 2.083153138748e+03 -8.734002977223e+03 2.658327830203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 214081 IEndB= 214081 NGot= 402653184 MDV= 402520006 LenX= 402520006 LenY= 402455556 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652627 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.54D-14 1.08D-09 XBig12= 8.47D+02 2.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.54D-14 1.08D-09 XBig12= 1.36D+02 1.69D+00. 90 vectors produced by pass 2 Test12= 1.54D-14 1.08D-09 XBig12= 1.26D+00 1.69D-01. 90 vectors produced by pass 3 Test12= 1.54D-14 1.08D-09 XBig12= 1.76D-03 3.40D-03. 86 vectors produced by pass 4 Test12= 1.54D-14 1.08D-09 XBig12= 4.86D-07 6.21D-05. 24 vectors produced by pass 5 Test12= 1.54D-14 1.08D-09 XBig12= 1.49D-10 8.82D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.08D-09 XBig12= 3.54D-14 1.27D-08. 1 vectors produced by pass 7 Test12= 1.54D-14 1.08D-09 XBig12= 2.33D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 474 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.594 -3.557 240.028 -5.472 3.527 98.041 624.749 2.558 501.019 -21.105 4.635 171.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3657.400S Thu Mar 8 08:57:32 2018 -100.72848 -100.72147 -100.71095 -18.74734 -14.05372 -10.01960 -9.99814 -9.99553 -9.99314 -9.99136 -9.97983 -9.95677 -9.95183 -9.94167 -9.94131 -9.93485 -9.93273 -9.93124 -9.92999 -9.91365 -9.20749 -9.20037 -9.18997 -7.03351 -7.02642 -7.01948 -7.01890 -7.01571 -7.01233 -7.01179 -7.00206 -7.00161 -0.96413 -0.88569 -0.85099 -0.82559 -0.81604 -0.79665 -0.78222 -0.76106 -0.73920 -0.71360 -0.69326 -0.68590 -0.66045 -0.64965 -0.60165 -0.56992 -0.56594 -0.54376 -0.53319 -0.50500 -0.48946 -0.47388 -0.44322 -0.43294 -0.42998 -0.42870 -0.42101 -0.41525 -0.40967 -0.39925 -0.39401 -0.38342 -0.37718 -0.36586 -0.36026 -0.35865 -0.35453 -0.34209 -0.33647 -0.33249 -0.32809 -0.31371 -0.30080 -0.29826 -0.28466 -0.28211 -0.27661 -0.27349 -0.26393 -0.24789 -0.24198 -0.23231 -0.21655 -0.21226 -0.09391 -0.08582 -0.07338 -0.05812 -0.04322 -0.03183 -0.02510 -0.02218 -0.01200 0.01555 0.04092 0.04535 0.05006 0.08483 0.08945 0.09180 0.10215 0.10827 0.11838 0.12934 0.13876 0.14249 0.14525 0.15407 0.15477 0.16298 0.17643 0.18337 0.18892 0.19807 0.20700 0.20853 0.22104 0.23729 0.24218 0.24392 0.25041 0.26001 0.26458 0.27461 0.28072 0.28530 0.28964 0.30014 0.30549 0.30762 0.31167 0.32151 0.32979 0.33819 0.34377 0.34981 0.35538 0.35695 0.36243 0.37330 0.37627 0.38419 0.38722 0.38937 0.39460 0.40139 0.40822 0.41585 0.42210 0.43217 0.43435 0.45083 0.45259 0.46163 0.47081 0.48275 0.49209 0.50540 0.51224 0.51677 0.52008 0.52646 0.53809 0.55444 0.56224 0.58479 0.59147 0.60251 0.61608 0.62271 0.64120 0.64987 0.65509 0.67621 0.68709 0.69191 0.69841 0.70594 0.71477 0.73657 0.77014 0.78114 0.79162 0.79565 0.81522 0.81783 0.83399 0.84457 0.87512 0.88925 0.90233 0.92196 0.92983 0.94319 0.95454 0.96106 0.99372 1.01011 1.02210 1.04037 1.04957 1.06604 1.07096 1.08950 1.10184 1.12221 1.14965 1.15720 1.18797 1.20659 1.22327 1.25244 1.28565 1.31992 1.40616 1.43314 1.48436 1.68516 5.86057 5.86794 5.88139 5.89893 5.90106 5.90401 5.90694 5.94146 5.94447 7.89676 8.81133 8.88906 8.92229 22.23147 22.40143 22.40789 22.51038 22.53693 22.56568 22.58695 22.59622 22.62717 22.65257 22.68952 22.70481 22.71633 22.77661 22.80783 31.49514 41.54555 217.71046 217.77351 217.81772 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 Br Cl Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H 0.070083 0.011280 0.007757 -0.051853 -0.219032 -0.494758 -0.700219 0.437862 0.419372 0.292561 0.196861 -0.672879 -0.367092 0.842332 -0.399631 -0.360886 -0.537093 -0.106421 -0.227246 0.228099 -0.771007 0.273858 0.268715 0.271409 0.271315 0.258812 0.318921 0.257734 0.262427 0.218720 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 Br Cl Cl Cl O N C C C C C C C C C C C C C C C 0.070083 0.011280 0.007757 -0.051853 -0.219032 -0.175837 -0.157647 0.437862 0.419372 0.292561 0.196861 -0.672879 -0.367092 0.842332 -0.128222 -0.089571 -0.537093 -0.106421 0.031566 0.228099 -0.032126 0.00000 8.00021647e-01 9.90900839e-02 -1.10169849e+00 3.77594274e+02 -3.55716526e+00 2.40028052e+02 -5.47180010e+00 3.52659965e+00 9.80405835e+01 -2.4364 -0.0012 0.0010 0.0016 2.1036 5.9827 31.5194 46.6219 56.5911 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5073 46.6206 56.5787 65.8598 71.6032 78.4369 84.6191 100.4688 125.4823 160.8852 174.2497 192.6083 210.1512 223.2030 229.6051 265.8024 283.7703 299.1575 314.6684 327.2783 354.4558 388.9788 398.5619 432.7168 484.6808 515.0576 517.4436 528.9598 572.1230 581.2650 597.7746 612.0996 633.2941 666.0333 677.8198 716.2827 727.6601 769.8152 784.5614 830.0031 858.2367 871.5411 874.4260 923.8156 948.9410 963.4937 975.6838 1020.6471 1036.4346 1048.2342 1069.5251 1119.2552 1135.1113 1178.4050 1199.3998 1219.8193 1221.3674 1272.3107 1298.4244 1312.8538 1362.8346 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