Gaussian 09 GINC-KIMIK2065 CBGUSER 000093172 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 343.56029999999976 0 1 AuxInfo=1/0/N:19,18,20,16,14,15,21,11,12,9,13,8,7,6,4,10,3,5,17,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33BrClC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s7;s3s8;s6;s4;s10s11;s1s5;s7;s6;s8;s2s10;s14;s16s18;s15;s17s20;s9;s11;s12;s13;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15057.inp" -scrdir="/scratch/" chk=000093172.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000093172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 79 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 13 17 4 6 9 5 11 7 13 10 15 8 14 9 16 22 12 17 12 23 24 25 26 18 27 20 28 19 29 21 19 30 31 21 32 33 1.9402 1.739 1.4165 1.441 1.4185 1.4059 1.3974 1.4012 1.5069 1.4193 1.4177 1.4066 1.4055 1.408 1.4056 1.0887 1.3965 1.4054 1.3908 1.0837 1.0868 1.0916 1.0914 1.3946 1.0839 1.3977 1.087 1.3951 1.0881 1.3913 1.3909 1.0862 1.086 1.386 1.0861 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 5 4 4 7 3 3 10 5 5 8 7 7 9 3 3 8 6 6 12 4 4 12 10 10 11 1 1 1 5 5 25 7 7 18 6 6 20 8 8 19 2 2 10 14 14 19 16 16 18 15 15 21 17 17 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 9 9 5 11 11 7 13 13 10 15 15 8 14 14 9 16 16 8 22 22 12 17 17 12 23 23 11 24 24 5 25 26 25 26 26 18 27 27 20 28 28 19 29 29 10 21 21 19 30 30 18 31 31 21 32 32 20 33 33 119.1819 116.6397 124.1784 120.6553 119.9377 119.407 121.7032 119.6217 118.6751 119.2201 124.198 116.582 118.9143 121.6379 119.4478 119.1553 119.1769 121.6678 122.9322 119.8351 117.2327 119.9118 120.6462 119.442 120.9354 124.3613 114.6855 120.8132 122.5769 116.6091 109.1166 107.6186 108.1198 114.4241 114.8862 102.2017 120.7026 123.9407 115.343 122.2111 121.1564 116.6325 120.8125 120.4814 118.7061 123.5478 115.43 121.0222 119.9215 120.0737 120.0041 119.9387 119.9958 120.0654 119.9853 119.8936 120.1211 119.5532 121.3814 119.0654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 6 6 9 9 4 4 9 9 4 4 6 6 3 3 11 11 3 3 5 5 4 4 13 13 4 4 4 7 7 7 3 3 15 15 3 3 10 10 5 5 14 14 5 5 8 8 7 7 16 16 7 7 9 9 6 6 17 17 6 6 12 12 4 4 23 23 7 7 27 27 6 6 28 28 8 8 29 29 2 2 10 10 14 14 30 30 15 15 32 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 11 11 11 11 7 7 7 7 13 13 13 13 13 13 10 10 10 10 15 15 15 15 8 8 8 8 14 14 14 14 9 9 9 9 16 16 16 16 12 12 12 12 17 17 17 17 12 12 12 12 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 5 11 5 11 10 15 10 15 8 22 8 22 7 13 7 13 12 23 12 23 8 14 8 14 1 25 26 1 25 26 12 17 12 17 20 28 20 28 9 16 9 16 18 27 18 27 3 22 3 22 19 29 19 29 11 24 11 24 2 21 2 21 10 24 10 24 19 30 19 30 21 32 21 32 18 31 18 31 20 33 20 33 16 31 16 31 17 33 17 33 179.9977 0.0095 -0.0067 -179.9949 -0.0015 179.9907 -179.9967 -0.0045 0.0033 179.9951 179.9986 -0.0096 0.0117 179.9784 180.0 -0.0333 -0.0091 -178.3881 -179.9974 1.6235 -0.0125 179.9922 -179.9795 0.0252 -89.971 149.4162 31.6055 89.9967 -30.6161 -148.4268 -0.0072 179.9968 -179.9999 0.0041 -179.9982 0.0085 -0.0059 -179.9992 0.0088 179.9968 -179.9959 -0.0079 179.9986 -1.4173 0.0034 178.5875 -0.0044 -179.9964 -179.9921 0.0159 0.0105 -179.9725 179.9982 0.0152 0.0079 179.6569 -179.9961 -0.3471 179.9977 -0.0036 0.0017 -179.9996 0.0003 -179.6689 178.5277 -1.1415 -0.0013 179.688 -178.7016 0.9878 0.0071 179.9999 -179.9994 -0.0065 -0.0085 -179.9241 179.9748 0.0592 -179.9967 -0.0063 0.0046 179.995 0.0038 179.9194 -179.6858 0.2298 -0.0062 -179.9968 -179.999 0.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11781 NPrTT= 59457 LenC2= 10433 LenP2D= 34086. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 1.09D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00705 0.01489 0.01625 0.01775 0.01792 0.01823 0.01908 0.01939 0.01955 0.01994 0.02001 0.02006 0.02018 0.02053 0.02064 0.02086 0.02089 0.02102 0.02113 0.02145 0.02155 0.02171 0.02175 0.02188 0.02189 0.02190 0.02201 0.02242 0.05252 0.07028 0.11833 0.13789 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16031 0.16072 0.16206 0.16355 0.21525 0.22002 0.22096 0.22531 0.22590 0.23454 0.23604 0.24380 0.24505 0.24770 0.24864 0.24984 0.25096 0.26548 0.29493 0.31048 0.32538 0.34803 0.34949 0.35001 0.35044 0.35176 0.35207 0.35233 0.35263 0.35271 0.35377 0.35721 0.35774 0.37497 0.38989 0.40234 0.40605 0.40828 0.41887 0.42965 0.43146 0.43458 0.43906 0.44457 0.45005 0.45385 0.45604 0.45742 0.46007 0.46566 0.47230 0.47318 0.53423 0.54666 RFO step: Lambda=-2.10007727D-06. 1 2 3 0.00133683 0.00000110 0.00000000 0.00000195 0.00000174 0.00000174 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.93809 3.46286 2.75186 2.78727 2.66114 2.70390 2.74046 2.71761 2.81900 2.72733 2.69507 2.74481 2.72028 2.68205 2.71817 2.06828 2.73334 2.69664 2.60415 2.06574 2.06677 2.07204 2.07118 2.63470 2.06740 2.64963 2.06517 2.62965 2.07186 2.63889 2.71009 2.06991 2.06925 2.68434 2.06871 2.06572 2.09375 2.06518 2.12426 2.10136 2.06027 2.12145 2.09880 2.09941 2.08451 2.07739 2.13599 2.06980 2.07395 2.15212 2.05704 2.08863 2.08802 2.10654 2.13611 2.10244 2.04454 2.08382 2.06001 2.13931 2.13037 2.08407 2.06794 2.11983 2.06392 2.09940 1.97121 1.78779 1.79114 1.98374 1.99519 1.91459 2.11435 2.09342 2.07479 2.11923 2.09909 2.06487 2.10972 2.06967 2.10378 2.08724 2.04819 2.14775 2.10722 2.09140 2.08452 2.08963 2.10425 2.08925 2.10492 2.09719 2.08108 2.06466 2.10564 2.11288 3.11131 -0.04508 -0.02979 3.09701 0.02443 -3.11715 -3.11768 0.02392 -0.01988 3.13657 3.12222 -0.00451 0.07298 -3.03569 -3.05330 0.12122 0.03108 -3.06687 -3.12548 0.05975 -0.06603 3.06233 3.04292 -0.11190 -1.59720 2.65881 0.44228 1.57705 -0.45013 -2.66666 0.01137 -3.14049 -3.13024 0.00109 3.14140 0.00192 -0.00018 -3.13966 0.01731 -3.12438 -3.11177 0.02973 3.13298 -0.04711 -0.02173 3.08136 0.02602 -3.12996 -3.11548 0.01172 -0.01573 3.13237 3.12577 -0.00932 -0.02654 3.10576 3.12580 -0.02509 3.13942 -0.00145 -0.01278 3.12953 0.00486 -3.12725 3.10320 -0.02891 -0.00079 3.13023 -3.10429 0.02673 -0.00047 -3.14106 3.13905 -0.00155 -0.00722 -3.13797 3.12774 -0.00301 -3.14007 0.00125 0.00082 -3.14105 0.01575 -3.13659 -3.11531 0.01553 0.00017 -3.14115 3.14077 -0.00055 0.00012 -0.00037 -0.00003 -0.00019 -0.00008 0.00010 -0.00029 0.00038 -0.00009 0.00014 -0.00007 0.00009 0.00003 0.00000 -0.00004 0.00003 -0.00012 0.00010 0.00021 0.00004 0.00001 0.00000 0.00009 0.00013 -0.00006 0.00008 0.00006 0.00009 0.00000 0.00013 -0.00014 0.00003 0.00003 -0.00002 0.00001 0.00004 0.00003 0.00006 -0.00009 0.00002 0.00007 -0.00009 -0.00007 -0.00033 0.00040 -0.00001 0.00001 0.00000 -0.00008 0.00017 -0.00009 0.00004 0.00006 -0.00010 0.00003 -0.00007 0.00004 -0.00005 0.00005 0.00000 -0.00005 0.00009 -0.00004 0.00001 0.00011 -0.00013 -0.00005 -0.00001 -0.00004 0.00012 0.00003 -0.00007 0.00002 0.00012 -0.00014 -0.00001 -0.00001 0.00002 -0.00002 0.00009 -0.00007 0.00010 0.00003 -0.00013 0.00001 -0.00004 0.00002 0.00001 -0.00006 0.00005 0.00003 -0.00006 0.00003 0.00006 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00005 0.00002 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00040 -0.00043 -0.00007 0.00006 0.00019 -0.00012 -0.00029 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0.00009 0.00004 -0.00009 -0.00013 -0.00023 -0.00031 -0.00023 -0.00030 0.00012 0.00016 0.00010 0.00014 0.00085 -0.00147 -0.00030 -0.00077 -0.00021 0.00043 -0.00085 0.00062 -0.00051 0.00023 -0.00024 -0.00009 -0.00021 -0.00005 -0.00023 0.00010 -0.00052 0.00011 0.00061 0.00000 0.00000 0.00010 0.00020 0.00037 -0.00017 0.00019 0.00018 0.00026 -0.00004 0.00030 -0.00049 0.00006 0.00007 -0.00016 0.00000 0.00010 0.00015 0.00019 -0.00034 -0.00003 0.00019 -0.00015 -0.00016 -0.00080 0.00097 -0.00002 0.00006 -0.00004 -0.00008 0.00017 -0.00009 0.00009 0.00021 -0.00030 0.00004 -0.00049 0.00045 -0.00016 0.00032 -0.00016 -0.00025 0.00089 -0.00063 0.00009 0.00094 -0.00102 -0.00053 -0.00019 -0.00070 0.00103 0.00057 -0.00045 -0.00002 0.00091 -0.00089 -0.00008 -0.00005 0.00013 -0.00016 0.00071 -0.00055 0.00062 -0.00008 -0.00054 0.00001 -0.00020 0.00019 0.00006 -0.00040 0.00035 0.00005 -0.00039 0.00034 0.00028 -0.00004 -0.00024 -0.00040 0.00000 -0.00046 -0.00006 -0.00008 0.00005 -0.00002 0.00012 0.00076 0.00086 0.00069 0.00079 -0.00043 -0.00063 -0.00085 -0.00105 -0.00002 -0.00023 0.00039 0.00017 0.00101 0.00075 0.00118 0.00092 -0.00114 -0.00124 -0.00204 -0.00132 -0.00142 -0.00222 0.00016 0.00028 0.00003 0.00015 -0.00023 -0.00030 -0.00010 -0.00017 -0.00071 -0.00058 -0.00047 -0.00033 0.00045 0.00045 0.00018 0.00019 -0.00018 -0.00028 -0.00031 -0.00041 0.00018 0.00031 0.00032 0.00044 -0.00017 -0.00016 -0.00030 -0.00029 -0.00019 -0.00007 -0.00007 0.00005 0.00010 0.00008 0.00035 0.00033 0.00013 0.00015 0.00008 0.00010 -0.00004 -0.00001 0.00003 0.00006 0.00013 0.00015 0.00001 0.00003 0.00006 0.00001 -0.00006 -0.00010 -0.00029 -0.00032 -0.00030 -0.00033 0.00012 0.00016 0.00009 0.00013 3.93894 3.46139 2.75156 2.78650 2.66093 2.70433 2.73960 2.71822 2.81849 2.72757 2.69483 2.74471 2.72007 2.68201 2.71794 2.06837 2.73282 2.69675 2.60476 2.06574 2.06676 2.07214 2.07138 2.63507 2.06724 2.64982 2.06536 2.62991 2.07182 2.63919 2.70960 2.06997 2.06932 2.68418 2.06871 2.06582 2.09391 2.06537 2.12391 2.10133 2.06046 2.12131 2.09864 2.09861 2.08548 2.07737 2.13605 2.06977 2.07388 2.15228 2.05695 2.08872 2.08823 2.10624 2.13615 2.10195 2.04499 2.08366 2.06033 2.13915 2.13012 2.08497 2.06731 2.11991 2.06486 2.09838 1.97067 1.78761 1.79044 1.98478 1.99576 1.91414 2.11433 2.09434 2.07389 2.11915 2.09904 2.06500 2.10956 2.07037 2.10323 2.08786 2.04811 2.14721 2.10723 2.09120 2.08471 2.08969 2.10385 2.08960 2.10497 2.09679 2.08142 2.06494 2.10561 2.11264 3.11091 -0.04508 -0.03025 3.09695 0.02435 -3.11710 -3.11770 0.02404 -0.01912 3.13743 3.12292 -0.00372 0.07255 -3.03633 -3.05414 0.12017 0.03106 -3.06711 -3.12510 0.05992 -0.06502 3.06308 3.04410 -0.11099 -1.59834 2.65757 0.44024 1.57573 -0.45155 -2.66888 0.01153 -3.14021 -3.13020 0.00125 3.14117 0.00163 -0.00028 -3.13982 0.01659 -3.12496 -3.11224 0.02939 3.13342 -0.04666 -0.02155 3.08155 0.02585 -3.13024 -3.11579 0.01131 -0.01554 3.13268 3.12609 -0.00888 -0.02671 3.10559 3.12551 -0.02538 3.13923 -0.00152 -0.01285 3.12958 0.00496 -3.12716 3.10355 -0.02857 -0.00066 3.13037 -3.10420 0.02683 -0.00051 -3.14107 3.13907 -0.00149 -0.00710 -3.13782 3.12774 -0.00298 -3.14001 0.00126 0.00076 -3.14115 0.01546 -3.13691 -3.11561 0.01520 0.00028 -3.14099 3.14085 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000402 0.000080 0.005892 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.113164e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 13 17 4 6 9 5 11 7 13 10 15 8 14 9 16 22 12 17 12 23 24 25 26 18 27 20 28 19 29 21 19 30 31 21 32 33 2.0839 1.8325 1.4562 1.475 1.4082 1.4308 1.4502 1.4381 1.4917 1.4432 1.4262 1.4525 1.4395 1.4193 1.4384 1.0945 1.4464 1.427 1.3781 1.0931 1.0937 1.0965 1.096 1.3942 1.094 1.4021 1.0928 1.3916 1.0964 1.3964 1.4341 1.0953 1.095 1.4205 1.0947 1.0931 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 4 4 6 3 3 5 4 4 7 3 3 10 5 5 8 7 7 9 3 3 8 6 6 12 4 4 12 10 10 11 1 1 1 5 5 25 7 7 18 6 6 20 8 8 19 2 2 10 14 14 19 16 16 18 15 15 21 17 17 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 9 9 5 11 11 7 13 13 10 15 15 8 14 14 9 16 16 8 22 22 12 17 17 12 23 23 11 24 24 5 25 26 25 26 26 18 27 27 20 28 28 19 29 29 10 21 21 19 30 30 18 31 31 21 32 32 20 33 33 119.9631 118.326 121.7109 120.399 118.045 121.5504 120.2526 120.2872 119.4337 119.0259 122.383 118.5911 118.8286 123.3073 117.86 119.6697 119.6345 120.6958 122.3903 120.4609 117.1436 119.394 118.0298 122.5734 122.0612 119.4086 118.4843 121.4571 118.254 120.2867 112.942 102.4331 102.6249 113.6601 114.316 109.6977 121.1432 119.9443 118.8766 121.4227 120.2687 118.3085 120.8779 118.5833 120.5378 119.5902 117.3529 123.0569 120.7348 119.8284 119.4341 119.727 120.5648 119.7053 120.6031 120.16 119.2369 118.2964 120.6445 121.0591 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 9 9 4 4 9 9 4 4 6 6 3 3 11 11 3 3 5 5 4 4 13 13 4 4 4 7 7 7 3 3 15 15 3 3 10 10 5 5 14 14 5 5 8 8 7 7 16 16 7 7 9 9 6 6 17 17 6 6 12 12 4 4 23 23 7 7 27 27 6 6 28 28 8 8 29 29 2 2 10 10 14 14 30 30 15 15 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 11 11 11 11 7 7 7 7 13 13 13 13 13 13 10 10 10 10 15 15 15 15 8 8 8 8 14 14 14 14 9 9 9 9 16 16 16 16 12 12 12 12 17 17 17 17 12 12 12 12 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 5 11 5 11 10 15 10 15 8 22 8 22 7 13 7 13 12 23 12 23 8 14 8 14 1 25 26 1 25 26 12 17 12 17 20 28 20 28 9 16 9 16 18 27 18 27 3 22 3 22 19 29 19 29 11 24 11 24 2 21 2 21 10 24 10 24 19 30 19 30 21 32 21 32 18 31 18 31 20 33 20 33 16 31 16 31 17 33 17 178.2647 -2.5828 -1.7066 177.4459 1.3998 -178.5996 -178.6299 1.3707 -1.1391 179.7122 178.8902 -0.2586 4.1813 -173.9324 -174.941 6.9453 1.7808 -175.7189 -179.077 3.4234 -3.7831 175.4586 174.3467 -6.4117 -91.5127 152.3385 25.3406 90.3582 -25.7906 -152.7886 0.6513 -179.9366 -179.3493 0.0627 179.989 0.1102 -0.0103 -179.8891 0.9916 -179.0137 -178.2914 1.7033 179.5064 -2.6993 -1.2452 176.5492 1.491 -179.3336 -178.5037 0.6717 -0.9011 179.4715 179.0935 -0.5338 -1.5205 177.9468 179.0953 -1.4373 179.8756 -0.0832 -0.7322 179.3089 0.2786 -179.178 177.8005 -1.6562 -0.0452 179.3488 -177.8626 1.5314 -0.027 -179.9697 179.8541 -0.0886 -0.4138 -179.7923 179.2062 -0.1723 -179.9128 0.0717 0.0469 -179.9687 0.9026 -179.7136 -178.4938 0.89 0.0095 -179.9748 179.9527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.56029999999976 AuxInfo=1/0/N:19,18,20,16,14,15,21,11,12,9,13,8,7,6,4,10,3,5,17,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33BrClC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s7;s3s8;s6;s4;s10s11;s1s5;s7;s6;s8;s2s10;s14;s16s18;s15;s17s20;s9;s11;s12;s13;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.799556 0.000000 4.796402 5.240806 0.000000 3.591869 5.370747 1.416548 0.000000 2.819549 6.723117 2.452364 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7.452553 6.579453 7.555352 5.232920 2.458510 6.633091 1.391553 8.705218 1.434116 0.000000 8.567880 4.094287 3.827434 5.004425 6.295965 2.466770 6.646980 5.800237 4.381040 2.848714 5.143217 4.295031 7.533898 8.055214 1.402122 6.643892 2.418357 8.640571 8.016897 0.000000 8.594870 2.767578 4.343604 5.212452 6.614299 2.868814 7.236726 6.625108 5.235309 2.482001 4.945931 3.809759 7.663859 8.674221 2.451866 7.646788 1.396440 9.432431 8.978078 1.420491 0.000000 6.625516 6.891771 2.177993 3.463473 3.942556 2.755998 3.457809 2.151660 1.094486 4.186954 4.664962 4.942184 5.430505 4.627607 2.648982 2.665912 5.124300 4.858427 4.053251 3.993535 5.082802 0.000000 3.287459 5.058649 3.483846 2.203371 2.749402 3.967399 4.176407 4.955557 4.654500 3.443789 1.093144 2.128584 2.588130 5.181280 5.392254 6.375153 4.646805 6.512752 7.034103 6.201429 5.902318 5.620910 0.000000 5.573226 2.642628 3.962384 3.465605 4.661229 3.474600 5.932190 6.219322 5.369444 2.187691 2.148346 1.093687 4.951485 7.185845 4.651779 7.633039 2.742998 8.393793 8.597479 4.914080 4.136390 6.019629 2.451182 0.000000 2.555194 8.447951 4.636095 3.431301 2.177245 5.924553 2.696989 4.111109 4.861001 6.205926 3.979940 5.343562 1.096476 2.628179 7.154646 5.068955 7.607342 3.948217 5.012177 8.374116 8.588269 5.924754 3.619193 5.976198 0.000000 2.557840 6.919758 4.139288 2.719201 2.184732 5.115607 3.436934 4.628562 4.870647 5.013823 2.620495 3.912339 1.096022 4.001374 6.485443 5.889849 6.333976 5.382171 6.202104 7.524003 7.472692 5.946245 2.006230 4.366218 1.792665 0.000000 3.313589 9.641351 4.998146 4.205092 2.787341 6.454075 2.200290 3.475166 4.673826 7.099908 5.204363 6.530173 2.631862 1.094023 7.458193 3.929848 8.524041 2.148014 3.442237 8.806193 9.297515 5.600924 5.111137 7.334787 2.032693 3.658291 0.000000 7.775588 5.720549 2.783382 4.228524 5.200868 2.190774 5.132174 4.013081 2.662995 3.464907 4.965549 4.680134 6.626451 6.438349 1.092842 4.625086 3.888786 6.800887 6.015441 2.147915 3.429502 1.966661 6.047522 5.619242 7.302067 6.891817 7.329881 0.000000 7.080308 9.239553 4.105846 4.918527 4.672068 5.083183 3.484284 2.186334 2.699803 6.464081 6.337528 6.968268 5.990807 3.933090 5.047281 1.096384 7.508676 3.445123 2.165385 6.347398 7.491924 2.415185 7.082830 8.060189 6.102125 6.793244 5.026114 4.225496 0.000000 5.604906 11.384132 6.225070 5.933895 4.688460 7.674494 3.458837 3.936080 5.355103 8.646862 7.193438 8.399734 4.999907 2.159368 8.333508 3.429808 10.013535 1.095347 2.190976 9.735214 10.520113 5.933722 7.327553 9.332376 4.415448 6.025330 2.467527 7.884304 4.343884 0.000000 7.157803 11.240841 5.911127 6.222851 5.403977 7.163048 3.966496 3.458125 4.645302 8.417162 7.656299 8.597103 6.298892 3.442741 7.395158 2.164518 9.622306 2.193640 1.095000 8.747897 9.796360 4.755281 8.127504 9.650466 6.015293 7.274785 4.333211 6.669885 2.505456 2.515053 0.000000 9.552430 4.943608 4.709646 5.980191 7.210775 3.456507 7.420272 6.429783 5.031687 3.943426 6.213618 5.389742 8.506482 8.790769 2.169490 7.093813 3.409232 9.247525 8.484587 1.094715 2.176055 4.436295 7.280310 5.991654 9.306896 8.546241 9.609060 2.470421 6.638547 10.335906 9.114601 0.000000 9.580722 2.878788 5.436669 6.275470 7.686761 3.961932 8.329614 7.705019 6.307256 3.468205 5.910237 4.687344 8.695839 9.767193 3.445885 8.694105 2.168207 10.519174 10.037966 2.194302 1.093132 6.094550 6.811693 4.828546 9.632528 8.451795 10.383991 4.332862 8.487932 11.608032 10.833269 2.519214 0.000000 0.3318226 0.1395540 0.1007537 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= 233 233 233 233 233 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 11781 NPrTT= 59457 LenC2= 10404 LenP2D= 33779. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 1.13D-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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1203.28918512322 -1203.38025236829 -0.091067245074 -1203.54967306944 -0.169420701149 -1203.54525545338 0.004417616061 -1203.58373454916 -0.038479095783 -1203.58792456641 -0.004190017245 -1203.58816755076 -0.000242984358 -1203.58827515404 -0.000107603276 -1203.58828643134 -0.000011277305 -1203.58828711706 -0.000000685717 -1203.58828721422 -0.000000097161 -1203.58828723122 -0.000000016995 -1203.58828723167 -0.000000000454 -1203.58828723175 -0.000000000082 -1203.58828723172 0.000000000038 -1203.58828723173 -0.000000000015 -1203.58828723 16 1.191008505057e+03 -5.972697302386e+03 1.998824877534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 198679 IEndB= 198679 NGot= 402653184 MDV= 402530438 LenX= 402530438 LenY= 402470948 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. -3.91884741e-01 9.78049294e-01 5.58213352e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005418926 -0.019300799 -0.027501162 0.021019233 -0.032548962 0.003437293 -0.017694626 0.025222658 -0.002846421 -0.023139881 -0.006564820 0.002115673 -0.003017949 -0.024394403 0.010815715 0.011549825 0.019144026 -0.002393684 -0.004058662 -0.020686717 0.003114450 0.017231004 0.015400948 -0.002507214 0.019412235 0.002246474 -0.000675385 0.013284302 -0.000742540 0.000094885 0.047300460 -0.019797425 0.000253815 -0.033156260 -0.035657379 0.004900104 0.003598948 0.012048483 0.027441467 -0.032184662 0.004350734 -0.000769052 -0.006293192 0.009470813 -0.000931539 -0.018636663 0.017407509 -0.001467034 -0.000279483 0.034731408 -0.004097671 -0.004344532 -0.025540796 0.003160359 0.011649989 0.028131016 -0.003401365 -0.015961018 0.012683168 -0.001173782 0.016664982 -0.005961856 0.000308647 0.001962367 0.004473925 -0.000652454 -0.007831767 -0.003045518 -0.000003460 0.007658606 0.000399372 -0.000302239 -0.007793898 0.004715392 -0.002774912 0.009149701 -0.001398991 -0.002783475 0.003594936 -0.007552829 0.000208962 -0.006064446 0.002470049 -0.000185371 0.003946287 0.004443521 -0.000622618 -0.005870125 -0.002045692 0.000320392 -0.003760969 0.005222369 -0.000569842 0.001962574 0.005190667 -0.000672726 0.005521611 -0.002513803 0.000159645 0.047300460 0.013844046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1203.61722217491 -1203.61724907815 -0.000026903238 -1203.61724682462 0.000002253525 -1203.61724974669 -0.000002922067 -1203.61724982924 -0.000000082555 -1203.61724984426 -0.000000015018 -1203.61724984672 -0.000000002460 -1203.61724984688 -0.000000000160 -1203.61724984692 -0.000000000035 -1203.61724984691 0.000000000003 -1203.61724985 10 1.189593904117e+03 -5.913636439099e+03 1.969993953773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 198679 IEndB= 198679 NGot= 402653184 MDV= 402530438 LenX= 402530438 LenY= 402470948 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709770 -9.976298 -9.958040 -9.940930 -9.940287 -9.937823 -9.937588 -9.937180 -9.934542 -9.932618 -9.928355 -9.927356 -9.924177 -9.923087 -9.921083 -9.921027 -9.920537 -9.920053 -9.920043 -9.918472 -9.188791 -7.014429 -7.000876 -7.000549 -0.829957 -0.814403 -0.784668 -0.767957 -0.751448 -0.740909 -0.715909 -0.699047 -0.693271 -0.666988 -0.663608 -0.624511 -0.598497 -0.586192 -0.566527 -0.550206 -0.528669 -0.512192 -0.487174 -0.480645 -0.463973 -0.449818 -0.434658 -0.420583 -0.417072 -0.407310 -0.399025 -0.396357 -0.386364 -0.385611 -0.376877 -0.372891 -0.367380 -0.360420 -0.352297 -0.344473 -0.334146 -0.325328 -0.321309 -0.308558 -0.301785 -0.299103 -0.283900 -0.274425 -0.269714 -0.248926 -0.244268 -0.238048 -0.235106 -0.213719 -0.195747 -0.112863 -0.082832 -0.066274 -0.053911 -0.038419 -0.023162 -0.007612 0.007777 0.038761 0.040067 0.051216 0.062597 0.077403 0.092315 0.099568 0.103905 0.114609 0.119559 0.123418 0.128119 0.136480 0.138585 0.141077 0.151407 0.154621 0.170137 0.175936 0.192373 0.194735 0.200470 0.205278 0.209280 0.211824 0.213823 0.226928 0.233880 0.246045 0.251725 0.258521 0.264999 0.267062 0.275844 0.284247 0.290933 0.291385 0.297233 0.304044 0.316326 0.319491 0.328180 0.333606 0.334686 0.339992 0.341858 0.349265 0.355502 0.357849 0.360048 0.364956 0.367395 0.369448 0.373271 0.375483 0.379497 0.383724 0.389831 0.397252 0.400405 0.405698 0.407484 0.412678 0.421191 0.425309 0.432551 0.443496 0.454203 0.470470 0.474134 0.480869 0.487502 0.493012 0.497068 0.511931 0.518383 0.520466 0.528971 0.540411 0.554139 0.562846 0.563868 0.580669 0.581295 0.604416 0.614548 0.617830 0.629666 0.631648 0.641241 0.652734 0.680857 0.686786 0.689535 0.697941 0.731753 0.737056 0.771498 0.820747 0.832458 0.865268 0.881510 0.887113 0.897969 0.927152 0.937011 0.951630 0.962892 0.966976 0.977352 0.991750 0.997480 1.006433 1.014370 1.056115 1.076447 1.091437 1.121387 1.125275 1.140718 1.148090 1.175395 1.176795 1.203985 1.222204 1.241410 1.261903 1.277012 1.295172 1.305557 1.358390 1.387147 1.451245 1.455430 1.497814 5.873517 5.908373 5.934957 6.466177 8.862201 22.232600 22.417000 22.472598 22.519548 22.554936 22.561256 22.574191 22.594473 22.623862 22.634747 22.664726 22.684444 22.697447 22.737016 22.755793 22.761263 22.776395 22.788563 22.818977 217.769283 137.016836 15.954940 15.957013 15.953429 15.953004 15.953114 15.953074 15.953587 15.953130 15.952673 15.954304 15.955272 15.952012 15.953865 15.955319 15.953213 15.953709 15.953496 15.955802 15.954014 21.398165 20.479314 20.497493 20.497337 1.597822 1.654994 1.866991 1.739193 1.386560 1.594254 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0.04850 0.04663 0.01878 -0.00406 -0.04566 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 C 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 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21555 0.77013 1.33933 1.23214 1.06789 0.54276 0.46718 0.32394 0.03835 0.02945 0.02269 0.74383 1.22402 0.97480 1.00972 1.09007 0.92376 1.79322 1.79191 1.80236 0.22805 0.22811 0.22783 0.80200 0.78539 0.91301 0.78030 0.75721 0.97657 1.17432 0.81369 0.74693 0.48601 0.91244 0.91738 0.77974 -0.12708 -0.22112 0.21413 1.17435 0.81373 0.75056 0.50382 0.92168 0.91112 0.76874 -0.09158 -0.28062 0.20389 1.17433 0.81376 0.74782 0.42294 0.91526 0.88370 0.79582 -0.03608 -0.12320 0.21700 1.17435 0.81372 0.75001 0.49338 0.90620 0.91737 0.77625 -0.09635 -0.11386 0.21547 1.17435 0.81373 0.75164 0.49850 0.92263 0.91056 0.77092 -0.09101 -0.19532 0.19865 1.17433 0.81375 0.75253 0.44762 0.92803 0.91328 0.77141 -0.12947 -0.37227 0.19904 1.17433 0.81380 0.74673 0.61921 0.92528 0.94238 0.75586 0.30891 0.23509 0.24375 1.17432 0.81378 0.75175 0.44499 0.90034 0.92597 0.79153 -0.32649 -0.19547 0.20504 1.17435 0.81393 0.74954 0.57652 0.92733 0.93752 0.75761 0.10324 0.14112 0.24653 1.17436 0.81394 0.75039 0.57065 0.94864 0.91924 0.74926 0.21349 0.10383 0.23989 1.17441 0.81405 0.71855 0.92252 0.97045 0.86761 0.76178 0.34959 0.15025 0.19548 1.17436 0.81397 0.75177 0.55652 0.91070 0.94690 0.76118 0.04373 0.15730 0.24873 1.17434 0.81400 0.75009 0.54717 0.93218 0.92563 0.76666 0.08330 0.12448 0.24154 1.17438 0.81398 0.75292 0.56135 0.92829 0.92786 0.75760 0.12629 0.17730 0.24822 1.17449 0.81376 0.74146 0.73584 0.85939 0.84075 0.83036 -0.01391 0.09669 0.26041 1.17442 0.81409 0.75534 0.54263 0.94537 0.91006 0.74630 0.15040 -0.02173 0.23983 1.17441 0.81412 0.75392 0.53954 0.93249 0.92125 0.75284 0.05021 0.06605 0.24148 1.17440 0.81409 0.75361 0.53728 0.91798 0.93359 0.75559 -0.00667 0.12933 0.24307 1.17437 0.81406 0.75290 0.53819 0.95181 0.89725 0.77062 0.16476 -0.02297 0.22698 0.51881 0.25075 0.51680 0.23611 0.51154 0.22948 0.51289 0.18946 0.51300 0.19074 0.51686 0.23712 0.51939 0.25398 0.51645 0.23364 0.51557 0.25116 0.51557 0.25012 0.51486 0.24944 0.51138 0.22798 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br Cl C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.049408 -0.052161 0.303548 0.324309 0.188654 0.163460 0.245356 0.501744 -0.765350 0.514247 -0.427695 -0.483693 -0.924699 -0.365167 -0.359373 -0.468169 -0.339238 -0.256711 -0.246316 -0.252284 -0.267971 0.230444 0.247091 0.258985 0.297651 0.296260 0.246014 0.226638 0.249913 0.233276 0.234302 0.235701 0.260640 0.00000 -3.64358343e-01 1.46583155e+00 6.06244064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9261 3.7258 1.5409 4.1368 -129.3886 -129.9989 -144.7774 0.2506 -4.6209 -8.0677 5.3330 4.7227 -10.0558 0.2506 -4.6209 -8.0677 -103.4577 209.7352 27.6611 15.8667 111.0028 13.6664 -9.3757 40.1319 23.7628 12.8934 -7840.7575 -3204.9435 -314.2779 -39.3857 -111.8075 -263.0850 -171.5267 -60.7833 -86.7345 -1831.4130 -1541.4888 -600.5966 -90.2679 -54.9793 -33.8332 0 -1203.6172498 4.756E-9 1.453E-4 3.9649893,3.5112485,-7.4762378,0.1863349,-3.4355356,-5.9981251 C01 [X(C19H12Br1Cl1)] -0.3643583 1.4658315 0.6062441 @ -0.000003341 -0.000060653 -0.000118137 -0.000227721 0.000292200 -0.000019803 0.000089133 0.000014978 0.000004695 0.000418286 -0.000158558 -0.000039044 -0.000148466 -0.000324132 0.000015333 -0.000282262 0.000166898 -0.000000272 -0.000178217 0.000190635 -0.000002668 -0.000068851 0.000001658 -0.000018690 -0.000004688 -0.000008335 0.000028330 -0.000068427 -0.000105517 0.000010205 -0.000516563 0.000100411 0.000021597 0.000334996 0.000286885 -0.000037720 0.000174677 0.000259020 0.000046051 0.000183473 -0.000128430 0.000014244 -0.000067621 -0.000067104 0.000024804 0.000249439 0.000031089 0.000017892 0.000391835 -0.000524779 0.000030689 -0.000035247 0.000234149 -0.000036884 -0.000159014 -0.000210178 0.000036171 0.000163555 -0.000048581 0.000009801 -0.000117167 0.000138478 -0.000005780 0.000061435 0.000013151 -0.000017007 0.000049257 -0.000051485 0.000010989 -0.000079006 -0.000081318 -0.000006984 0.000022138 -0.000085690 0.000024869 0.000049088 -0.000100851 -0.000006071 -0.000096800 0.000099748 -0.000021273 -0.000048088 0.000038760 0.000005690 -0.000072468 0.000022890 0.000002228 -0.000027389 -0.000035606 0.000015676 0.000015980 0.000055592 -0.000009004 -0.000041834 0.000031472 0.000010680 0.000039879 0.000013203 0.000009391 343.56029999999976 AuxInfo=1/0/N:19,18,20,16,14,15,21,11,12,9,13,8,7,6,4,10,3,5,17,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33BrClC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s7;s3s8;s6;s4;s10s11;s1s5;s7;s6;s8;s2s10;s14;s16s18;s15;s17s20;s9;s11;s12;s13;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000093172 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C19H12BrCl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.56029999999976 0 1 AuxInfo=1/0/N:19,18,20,16,14,15,21,11,12,9,13,8,7,6,4,10,3,5,17,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33BrClC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s7;s3s8;s6;s4;s10s11;s1s5;s7;s6;s8;s2s10;s14;s16s18;s15;s17s20;s9;s11;s12;s13;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1184.inp" -scrdir="/scratch/" chk=000093172-Freq.chk nprocshared=8 mem=31GB #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 000093172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 79 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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| 0.000533 0.000147 0.013275 0.003264 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.959395e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.4312930421 243 559 243 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.56029999999976 AuxInfo=1/0/N:19,18,20,16,14,15,21,11,12,9,13,8,7,6,4,10,3,5,17,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33BrClC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s7;s3s8;s6;s4;s10s11;s1s5;s7;s6;s8;s2s10;s14;s16s18;s15;s17s20;s9;s11;s12;s13;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.107891 0.000000 5.090318 5.336991 0.000000 3.806514 5.486322 1.456220 0.000000 2.998618 6.867966 2.505313 1.430842 0.000000 6.171846 4.157254 1.474960 2.538023 3.849269 0.000000 3.787673 7.929673 2.893716 2.487730 1.438095 4.368577 0.000000 5.061569 7.812703 2.477643 2.860779 2.488425 3.831929 1.452489 0.000000 5.572298 6.627334 1.408213 2.459608 2.848677 2.518356 2.482934 1.419282 0.000000 6.186986 2.824313 2.514794 2.902691 4.333388 1.443242 5.214206 4.992046 3.814480 0.000000 3.898951 4.506152 2.491866 1.450187 2.514323 2.875283 3.823780 4.309326 3.770894 2.464053 0.000000 5.147531 3.133108 2.869009 2.474615 3.779620 2.494846 4.961486 5.152386 4.276284 1.446420 1.378055 0.000000 2.083948 7.439122 3.870577 2.534874 1.491749 5.069679 2.530193 3.852686 4.337412 5.239739 2.946424 4.322140 0.000000 3.898612 9.307745 4.331018 3.826066 2.532561 5.805786 1.439510 2.477113 3.778100 6.631367 5.041888 6.274833 2.966498 0.000000 7.474896 4.628477 2.542182 3.857171 5.046067 1.426171 5.280613 4.398300 2.979134 2.467173 4.300588 3.788578 6.369588 6.675136 0.000000 6.110626 9.097573 3.786864 4.299087 3.803103 5.000640 2.498966 1.438396 2.483470 6.276206 5.747173 6.556883 5.026927 2.836761 5.269633 0.000000 7.504226 1.832468 3.808554 4.329480 5.760115 2.460678 6.605103 6.261210 4.978356 1.427002 3.776540 2.520108 6.635331 8.031923 2.796345 7.460780 0.000000 5.164932 10.361719 5.152802 4.954458 3.800101 6.593307 2.468199 2.840919 4.260068 7.599931 6.273449 7.426591 4.359188 1.394224 7.238764 2.443821 8.952196 0.000000 6.161061 10.273256 4.938588 5.153737 4.309010 6.257665 2.871634 2.461685 3.756083 7.452554 6.579454 7.555353 5.232920 2.458510 6.633092 1.391554 8.705219 1.434115 0.000000 8.567880 4.094287 3.827434 5.004426 6.295965 2.466770 6.646980 5.800237 4.381041 2.848714 5.143217 4.295032 7.533898 8.055213 1.402122 6.643892 2.418357 8.640572 8.016898 0.000000 8.594870 2.767578 4.343603 5.212452 6.614298 2.868814 7.236725 6.625107 5.235308 2.482001 4.945931 3.809759 7.663858 8.674220 2.451865 7.646787 1.396440 9.432431 8.978078 1.420490 0.000000 6.625516 6.891771 2.177994 3.463473 3.942556 2.755998 3.457809 2.151660 1.094485 4.186955 4.664963 4.942184 5.430505 4.627606 2.648982 2.665912 5.124300 4.858428 4.053251 3.993536 5.082802 0.000000 3.287459 5.058649 3.483846 2.203371 2.749402 3.967399 4.176407 4.955557 4.654501 3.443789 1.093144 2.128584 2.588130 5.181280 5.392254 6.375153 4.646805 6.512752 7.034104 6.201429 5.902318 5.620910 0.000000 5.573226 2.642629 3.962384 3.465605 4.661228 3.474600 5.932190 6.219321 5.369444 2.187691 2.148346 1.093687 4.951484 7.185845 4.651779 7.633039 2.742999 8.393793 8.597480 4.914081 4.136390 6.019630 2.451181 0.000000 2.555194 8.447951 4.636094 3.431300 2.177245 5.924553 2.696989 4.111108 4.861001 6.205926 3.979939 5.343561 1.096476 2.628179 7.154646 5.068955 7.607341 3.948218 5.012177 8.374116 8.588268 5.924754 3.619193 5.976197 0.000000 2.557840 6.919758 4.139287 2.719200 2.184732 5.115607 3.436934 4.628562 4.870647 5.013823 2.620495 3.912339 1.096022 4.001374 6.485443 5.889848 6.333976 5.382171 6.202104 7.524003 7.472692 5.946245 2.006230 4.366218 1.792664 0.000000 3.313589 9.641351 4.998146 4.205091 2.787342 6.454075 2.200291 3.475166 4.673826 7.099908 5.204363 6.530173 2.631862 1.094024 7.458193 3.929849 8.524041 2.148015 3.442237 8.806194 9.297515 5.600925 5.111137 7.334786 2.032693 3.658291 0.000000 7.775588 5.720549 2.783383 4.228524 5.200868 2.190775 5.132173 4.013081 2.662995 3.464908 4.965549 4.680134 6.626451 6.438348 1.092843 4.625086 3.888786 6.800887 6.015441 2.147916 3.429502 1.966661 6.047523 5.619242 7.302067 6.891817 7.329881 0.000000 7.080308 9.239553 4.105847 4.918527 4.672069 5.083183 3.484285 2.186335 2.699803 6.464081 6.337529 6.968268 5.990808 3.933090 5.047281 1.096384 7.508676 3.445124 2.165385 6.347399 7.491924 2.415185 7.082831 8.060189 6.102126 6.793245 5.026115 4.225496 0.000000 5.604905 11.384132 6.225070 5.933894 4.688460 7.674494 3.458837 3.936080 5.355102 8.646862 7.193438 8.399734 4.999906 2.159368 8.333507 3.429807 10.013535 1.095346 2.190975 9.735214 10.520112 5.933722 7.327553 9.332375 4.415448 6.025329 2.467527 7.884303 4.343884 0.000000 7.157802 11.240842 5.911127 6.222851 5.403977 7.163048 3.966496 3.458126 4.645302 8.417162 7.656300 8.597104 6.298892 3.442741 7.395159 2.164518 9.622306 2.193640 1.094999 8.747898 9.796360 4.755281 8.127504 9.650466 6.015293 7.274785 4.333211 6.669886 2.505457 2.515053 0.000000 9.552430 4.943608 4.709646 5.980192 7.210775 3.456507 7.420273 6.429784 5.031688 3.943426 6.213619 5.389742 8.506482 8.790768 2.169490 7.093814 3.409232 9.247526 8.484587 1.094715 2.176054 4.436295 7.280310 5.991654 9.306895 8.546241 9.609060 2.470421 6.638548 10.335906 9.114602 0.000000 9.580721 2.878788 5.436669 6.275470 7.686761 3.961932 8.329613 7.705019 6.307255 3.468204 5.910237 4.687344 8.695838 9.767192 3.445885 8.694105 2.168207 10.519174 10.037966 2.194301 1.093132 6.094550 6.811693 4.828546 9.632527 8.451795 10.383991 4.332862 8.487931 11.608031 10.833269 2.519213 0.000000 C19H12BrCl 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 0 343.56029999999976 AuxInfo=1/0/N:19,18,20,16,14,15,21,11,12,9,13,8,7,6,4,10,3,5,17,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33BrClC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s7;s3s8;s6;s4;s10s11;s1s5;s7;s6;s8;s2s10;s14;s16s18;s15;s17s20;s9;s11;s12;s13;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3318226 0.1395539 0.1007537 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= 11781 NPrTT= 59457 LenC2= 10404 LenP2D= 33779. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 1.13D-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= 230 230 231 231 231 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1203.36186647371 -1203.42984078942 -0.067974315711 -1203.57171441472 -0.141873625305 -1203.56605474080 0.005659673928 -1203.60878891216 -0.042734171365 -1203.61669483488 -0.007905922719 -1203.61712663831 -0.000431803433 -1203.61723204161 -0.000105403301 -1203.61724375904 -0.000011717427 -1203.61724466459 -0.000000905547 -1203.61724477831 -0.000000113725 -1203.61724479975 -0.000000021434 -1203.61724480012 -0.000000000372 -1203.61724480031 -0.000000000194 -1203.61724480025 0.000000000060 -1203.61724480027 -0.000000000017 -1203.61724480 16 1.189594223249e+03 -5.913637587975e+03 1.969994826884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=446920312. IVT= 199561 IEndB= 199561 NGot= 4160749568 MDV= 3721092527 LenX= 3721092527 LenY= 3721033037 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748991 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=446730851. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 100 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 1.55D+03 1.95D+01. AX will form 100 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.09D+02 2.19D+00. 99 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.75D+00 1.44D-01. 99 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.33D-03 2.57D-03. 84 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 3.92D-07 3.75D-05. 17 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 4.75D-11 4.30D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 8.83D-15 9.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 500 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.690 -22.094 284.245 -6.407 -11.455 104.891 864.352 -36.630 632.858 -24.018 -45.868 181.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2302.900S 2017-06-19T13:46:05.000+02:00 -100.70975 -9.97629 -9.95804 -9.94092 -9.94028 -9.93781 -9.93758 -9.93717 -9.93453 -9.93261 -9.92835 -9.92735 -9.92417 -9.92308 -9.92108 -9.92102 -9.92053 -9.92004 -9.92004 -9.91847 -9.18877 -7.01441 -7.00086 -7.00053 -0.82995 -0.81440 -0.78466 -0.76795 -0.75144 -0.74090 -0.71590 -0.69904 -0.69327 -0.66698 -0.66360 -0.62451 -0.59849 -0.58619 -0.56652 -0.55020 -0.52867 -0.51219 -0.48717 -0.48064 -0.46397 -0.44981 -0.43465 -0.42058 -0.41707 -0.40731 -0.39902 -0.39635 -0.38636 -0.38561 -0.37687 -0.37289 -0.36737 -0.36042 -0.35229 -0.34447 -0.33414 -0.32532 -0.32130 -0.30855 -0.30178 -0.29910 -0.28389 -0.27442 -0.26971 -0.24892 -0.24426 -0.23803 -0.23510 -0.21371 -0.19574 -0.11286 -0.08283 -0.06627 -0.05391 -0.03841 -0.02315 -0.00761 0.00778 0.03875 0.04011 0.05124 0.06260 0.07741 0.09232 0.09958 0.10391 0.11462 0.11957 0.12343 0.12812 0.13649 0.13859 0.14108 0.15140 0.15462 0.17014 0.17595 0.19239 0.19474 0.20049 0.20532 0.20930 0.21185 0.21383 0.22694 0.23390 0.24604 0.25172 0.25853 0.26501 0.26708 0.27585 0.28429 0.29092 0.29139 0.29725 0.30405 0.31633 0.31950 0.32818 0.33360 0.33468 0.34001 0.34185 0.34927 0.35552 0.35786 0.36006 0.36496 0.36741 0.36946 0.37329 0.37550 0.37951 0.38374 0.38984 0.39727 0.40044 0.40573 0.40750 0.41269 0.42123 0.42533 0.43255 0.44353 0.45419 0.47048 0.47416 0.48088 0.48752 0.49302 0.49710 0.51195 0.51839 0.52045 0.52898 0.54044 0.55415 0.56287 0.56389 0.58069 0.58132 0.60444 0.61456 0.61787 0.62968 0.63167 0.64128 0.65275 0.68088 0.68684 0.68955 0.69794 0.73177 0.73709 0.77150 0.82076 0.83247 0.86529 0.88151 0.88710 0.89798 0.92717 0.93701 0.95165 0.96289 0.96698 0.97736 0.99174 0.99747 1.00645 1.01437 1.05614 1.07643 1.09145 1.12140 1.12528 1.14072 1.14817 1.17541 1.17676 1.20402 1.22223 1.24139 1.26192 1.27701 1.29516 1.30558 1.35839 1.38714 1.45126 1.45542 1.49781 5.87354 5.90840 5.93501 6.46619 8.86223 22.23261 22.41701 22.47260 22.51955 22.55494 22.56126 22.57419 22.59448 22.62387 22.63475 22.66473 22.68445 22.69745 22.73702 22.75580 22.76127 22.77640 22.78857 22.81898 217.76931 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br Cl C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.049316 -0.052159 0.303667 0.324505 0.188431 0.163503 0.245494 0.501737 -0.765417 0.514345 -0.427751 -0.483840 -0.924777 -0.365206 -0.359460 -0.468199 -0.339258 -0.256684 -0.246324 -0.252307 -0.267943 0.230462 0.247082 0.259033 0.297642 0.296263 0.246011 0.226642 0.249929 0.233251 0.234306 0.235716 0.260620 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 C C C C C C C C C C C C C C C C C C C -0.049316 -0.052159 0.303667 0.324505 0.188431 0.163503 0.245494 0.501737 -0.534955 0.514345 -0.180669 -0.224807 -0.330872 -0.119195 -0.132818 -0.218270 -0.339258 -0.023433 -0.012018 -0.016591 -0.007323 0.00000 -7.81086473e-02 1.56196226e+00 4.49599746e-01 4.21690297e+02 -2.20939374e+01 2.84244910e+02 -6.40691695e+00 -1.14545757e+01 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