Gaussian 09 GINC-KIMIK2029 CBGUSER 000138467 EM64L-G09RevD.01 12-Jul-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 159.5487 0 1 AuxInfo=1/0/N:11,10,8,4,6,9,3,7,5,1,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s1s5;s6;s7s8;s4;s10;s4;s4;s6;s8;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16576.inp" -scrdir="/scratch/" chk=000138467.chk nprocshared=4 mem=7GB #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 000138467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 (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 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 11 7 5 18 4 5 6 10 12 13 7 8 14 9 9 15 16 11 17 19 20 1.7253 1.3647 0.9728 1.4933 1.395 1.3948 1.506 1.0982 1.0976 1.395 1.3948 1.0869 1.3949 1.3947 1.0861 1.0871 1.3378 1.0874 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 3 10 10 12 2 2 3 3 3 8 1 1 5 6 6 9 7 7 8 4 4 11 10 10 19 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 5 6 6 10 12 13 12 13 13 3 7 7 8 14 14 5 9 9 9 15 15 8 16 16 11 17 17 19 20 20 108.3628 120.8422 119.1527 120.0051 112.9735 109.5892 110.3121 108.0779 111.0169 104.4938 119.507 120.5023 119.9908 120.0012 120.8378 119.161 121.0778 118.9287 119.9935 119.9999 119.9956 120.0046 120.0097 120.8832 119.1071 124.1691 117.3846 118.4393 120.4518 121.4912 118.0569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 12 12 13 13 2 2 3 3 3 3 14 14 1 1 5 5 6 6 15 15 4 4 17 17 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 3 7 10 12 13 10 12 13 2 7 2 7 8 14 8 14 11 17 11 17 11 17 1 9 1 9 9 15 9 15 8 16 8 16 7 16 7 16 19 20 19 20 -179.9478 0.0553 90.025 -149.4036 -34.8848 -90.0062 30.5651 145.084 -0.0214 179.9755 -179.9899 0.007 -179.9833 0.129 -0.0143 -179.902 -117.6682 63.3164 120.9025 -58.1129 6.858 -172.1574 -0.0016 179.9916 -179.9984 -0.0053 0.0198 -179.9655 179.9095 -0.0759 -179.9958 -0.0087 0.0108 179.9979 -0.0181 179.9945 179.9672 -0.0201 -179.5245 0.5767 -0.5188 179.5825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3681 LenP2D= 12859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.58D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00844 0.01624 0.01697 0.02145 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02160 0.02166 0.02898 0.03286 0.05106 0.06563 0.09936 0.13241 0.13353 0.15791 0.15973 0.16002 0.16006 0.16029 0.16212 0.19142 0.21952 0.22080 0.22326 0.23703 0.24546 0.25025 0.26690 0.27439 0.31869 0.33387 0.33934 0.34230 0.35131 0.35164 0.35258 0.35324 0.35486 0.35728 0.42497 0.42849 0.46390 0.46585 0.47039 0.50125 0.53044 0.56143 0.62353 RFO step: Lambda=-3.07211382D-08. 1 2 3 0.00124582 0.00000145 0.00000000 0.00000097 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.47845 2.63790 1.87917 2.88093 2.68872 2.67294 2.87980 2.09426 2.08500 2.67540 2.67225 2.07166 2.65225 2.67093 2.06794 2.06639 2.56153 2.08034 2.07132 2.07218 1.91886 2.09224 2.12623 2.06433 1.95120 1.89426 1.92318 1.90512 1.90610 1.88261 2.06077 2.14403 2.07836 2.12726 2.06770 2.08821 2.04896 2.09305 2.14117 2.09262 2.10288 2.08768 2.06260 2.10103 2.11954 2.17907 2.01726 2.08682 2.12104 2.11986 2.04224 -3.13471 0.01494 1.52275 -2.65820 -0.60034 -1.58875 0.51348 2.57134 0.04110 -3.10824 -3.12952 0.00432 3.10667 -0.03981 -0.00530 3.13141 -2.10650 1.02640 2.08080 -1.06949 0.02641 -3.12388 -0.00512 3.13370 -3.13857 0.00025 0.00161 3.14007 -3.13504 0.00342 3.13480 -0.00339 -0.00395 3.14104 0.00300 3.14115 -3.13548 0.00267 -3.13774 0.01450 0.01287 -3.11807 -0.00002 0.00011 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00009 0.00002 0.00005 0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00008 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00018 0.00001 0.00007 -0.00008 0.00012 -0.00008 -0.00007 -0.00005 -0.00004 0.00012 -0.00012 0.00001 0.00011 0.00003 -0.00009 0.00006 -0.00003 0.00018 -0.00015 0.00000 0.00001 -0.00002 0.00008 -0.00014 0.00006 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00006 -0.00043 -0.00047 -0.00041 -0.00046 -0.00050 -0.00044 0.00003 -0.00002 0.00006 0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00191 -0.00161 -0.00185 -0.00155 -0.00195 -0.00165 -0.00005 -0.00005 0.00000 0.00000 0.00001 0.00002 0.00004 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00034 0.00026 0.00002 -0.00005 0.00000 0.00013 0.00004 -0.00005 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00009 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00009 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00001 -0.00003 0.00005 0.00004 0.00004 -0.00005 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00019 -0.00027 -0.00024 -0.00018 -0.00026 -0.00023 0.00003 0.00005 0.00003 0.00004 -0.00003 -0.00001 -0.00002 0.00000 -0.00053 -0.00073 -0.00045 -0.00065 -0.00050 -0.00070 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00019 0.00003 0.00001 0.00024 -0.00018 0.00023 0.00006 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00008 0.00001 0.00007 -0.00008 0.00008 -0.00011 -0.00006 -0.00008 0.00001 0.00016 -0.00008 -0.00004 0.00012 0.00001 -0.00006 0.00005 -0.00003 0.00016 -0.00013 0.00001 0.00002 -0.00003 0.00006 -0.00011 0.00005 0.00000 -0.00002 0.00003 0.00002 0.00002 -0.00005 0.00002 0.00005 -0.00062 -0.00074 -0.00065 -0.00064 -0.00077 -0.00067 0.00006 0.00003 0.00008 0.00005 -0.00001 -0.00002 -0.00004 -0.00004 -0.00244 -0.00234 -0.00230 -0.00220 -0.00246 -0.00235 -0.00005 -0.00006 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00014 0.00029 0.00003 0.00018 3.47827 2.63813 1.87923 2.88092 2.68873 2.67295 2.87979 2.09426 2.08500 2.67539 2.67221 2.07168 2.65226 2.67090 2.06794 2.06641 2.56150 2.08035 2.07132 2.07220 1.91878 2.09225 2.12630 2.06426 1.95128 1.89414 1.92312 1.90504 1.90612 1.88277 2.06068 2.14399 2.07849 2.12727 2.06764 2.08826 2.04893 2.09321 2.14105 2.09263 2.10290 2.08765 2.06266 2.10092 2.11960 2.17907 2.01724 2.08685 2.12106 2.11989 2.04219 -3.13469 0.01499 1.52213 -2.65894 -0.60099 -1.58939 0.51272 2.57067 0.04116 -3.10821 -3.12944 0.00438 3.10665 -0.03983 -0.00534 3.13136 -2.10894 1.02406 2.07850 -1.07168 0.02395 -3.12623 -0.00517 3.13364 -3.13859 0.00022 0.00161 3.14008 -3.13504 0.00344 3.13477 -0.00341 -0.00397 3.14103 0.00303 3.14118 -3.13547 0.00267 -3.13760 0.01480 0.01290 -3.11789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000014 0.005619 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.033753e-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 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 11 7 5 18 4 5 6 10 12 13 7 8 14 9 9 15 16 11 17 19 20 1.8407 1.3959 0.9944 1.5245 1.4228 1.4145 1.5239 1.1082 1.1033 1.4158 1.4141 1.0963 1.4035 1.4134 1.0943 1.0935 1.3555 1.1009 1.0961 1.0965 -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 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 5 4 4 5 3 3 3 10 10 12 2 2 3 3 3 8 1 1 5 6 6 9 7 7 8 4 4 11 10 10 19 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 5 6 6 10 12 13 12 13 13 3 7 7 8 14 14 5 9 9 9 15 15 8 16 16 11 17 17 19 20 20 109.9428 119.8767 121.824 118.2776 111.7955 108.5329 110.1903 109.1554 109.2116 107.8657 118.0732 122.8438 119.0814 121.883 118.4705 119.6459 117.3967 119.9229 122.6802 119.8982 120.4864 119.6151 118.1785 120.3804 121.4407 124.8515 115.5807 119.566 121.5264 121.4592 117.0117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 12 12 13 13 2 2 3 3 3 3 14 14 1 1 5 5 6 6 15 15 4 4 17 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 5 5 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 3 7 10 12 13 10 12 13 2 7 2 7 8 14 8 14 11 17 11 17 11 17 1 9 1 9 9 15 9 15 8 16 8 16 7 16 7 16 19 20 19 -179.6057 0.8562 87.2471 -152.3036 -34.3972 -91.0288 29.4205 147.3269 2.3551 -178.089 -179.3083 0.2477 177.9989 -2.2811 -0.3036 179.4164 -120.6935 58.8082 119.2212 -61.277 1.5133 -178.985 -0.2934 179.5479 -179.8271 0.0142 0.0925 179.9125 -179.6244 0.1957 179.611 -0.1941 -0.2264 179.9684 0.1719 179.9748 -179.6498 0.1532 -179.7794 0.8309 0.7373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.5487 AuxInfo=1/0/N:11,10,8,4,6,9,3,7,5,1,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s1s5;s6;s7s8;s4;s10;s4;s4;s6;s8;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.993560 0.000000 4.013960 2.384072 0.000000 5.231561 2.834336 1.493347 0.000000 2.721690 1.364719 1.394995 2.512393 0.000000 4.514970 3.658205 1.394841 2.490997 2.416130 0.000000 1.725340 2.396047 2.416081 3.790711 1.394986 2.789820 0.000000 3.994305 4.154559 2.415923 3.776451 2.789875 1.394810 2.416057 0.000000 2.692780 3.666022 2.789622 4.282862 2.416071 2.415821 1.394944 1.394741 0.000000 5.911932 3.479345 2.500749 1.506013 3.343352 3.320829 4.569087 4.552468 5.064468 0.000000 6.383543 3.719723 3.549080 2.514166 4.033457 4.560729 5.305348 5.716304 6.029033 1.337831 0.000000 6.050180 3.822954 2.129744 1.098196 3.358249 2.615478 4.508313 3.985860 4.756864 2.121450 3.201965 0.000000 5.249193 2.526191 2.138426 1.097625 2.679030 3.334976 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22405 0.97445 1.00972 1.08576 0.93259 1.79556 1.79066 1.80272 0.22753 0.22765 0.22751 0.83578 0.77646 0.92139 0.79916 0.67569 0.96247 1.13223 0.85949 0.94643 0.88558 1.19017 0.99573 1.29981 0.38823 0.19767 0.50804 1.17430 0.81394 0.75709 0.34018 0.90347 0.91641 0.80508 -0.14515 -0.18908 0.19225 1.17417 0.81416 0.72323 0.72348 0.86727 0.95720 0.89798 0.08974 0.22643 0.14539 1.17432 0.81382 0.77174 0.26187 0.91578 0.82639 0.84208 -0.06932 0.02298 0.17186 1.17436 0.81404 0.75369 0.52396 0.92281 0.93172 0.77954 0.13419 0.12804 0.23367 1.17425 0.81393 0.73902 0.65815 0.88635 0.85233 0.89723 0.04850 0.05041 0.27362 1.17435 0.81415 0.75273 0.50286 0.91423 0.93402 0.78759 0.00445 0.12315 0.23146 1.17435 0.81407 0.75291 0.50718 0.94077 0.90210 0.79025 0.15973 -0.03282 0.22096 1.17448 0.81411 0.76439 0.42577 0.81532 0.91166 0.85399 0.12758 0.09064 0.06560 1.17443 0.81427 0.75788 0.56345 0.83599 0.90316 0.88742 0.21703 0.15691 0.26395 0.51472 0.27139 0.51245 0.25166 0.51981 0.23195 0.51956 0.24594 0.51589 0.23166 0.52114 0.24941 0.48715 0.16027 0.51838 0.26567 0.51742 0.25381 0.4630 -0.8661 -0.0377 0.9828 -70.9702 -64.2602 -73.3348 0.1738 -0.2875 1.0935 -1.4485 5.2616 -3.8131 0.1738 -0.2875 1.0935 -28.1816 -34.8498 6.7895 -9.4085 -17.7877 -7.8423 -20.6619 -10.7740 2.3046 3.0144 -1991.5818 -751.3805 -175.5022 -139.9869 31.1997 -80.9362 17.5969 18.9741 8.9212 -446.5572 -344.2203 -177.3762 11.3277 -0.4994 -26.0627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,10,8,4,6,9,3,7,5,1,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s1s5;s6;s7s8;s4;s10;s4;s4;s6;s8;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.054905 0.000000 4.124218 2.417087 0.000000 5.334866 2.841062 1.524520 0.000000 2.791222 1.395917 1.422810 2.551385 0.000000 4.621373 3.701153 1.414461 2.568856 2.435553 0.000000 1.840716 2.469137 2.446821 3.845333 1.415760 2.781054 0.000000 4.124014 4.231562 2.472509 3.875739 2.835904 1.414094 2.416818 0.000000 2.817003 3.759059 2.865818 4.389890 2.473865 2.447419 1.403508 1.413393 0.000000 5.950871 3.449441 2.524229 1.523924 3.345371 3.398781 4.577755 4.631960 5.130615 0.000000 6.432969 3.720491 3.613093 2.553550 4.075721 4.665908 5.355517 5.825794 6.128010 1.355506 0.000000 6.179316 3.846907 2.150899 1.108233 3.406862 2.688258 4.570010 4.084698 4.869816 2.158439 3.249230 0.000000 5.320893 2.497556 2.168549 1.103337 2.705451 3.411853 4.093343 4.603225 4.887612 2.155516 2.662675 1.787674 0.000000 5.717566 4.576821 2.163542 2.761308 3.425138 1.096274 3.877309 2.176026 3.438624 3.481433 4.830191 2.467467 3.724209 0.000000 4.990068 5.325776 3.460600 4.751187 3.930193 2.183420 3.411438 1.094308 2.173441 5.448795 6.700881 4.785189 5.550364 2.511553 0.000000 2.947754 4.639372 3.959170 5.483135 3.458582 3.448099 2.172069 2.192200 1.093487 6.185464 7.154291 5.946708 5.958360 4.354908 2.524618 0.000000 6.320468 4.204973 2.848616 2.232265 3.811331 3.291123 4.832353 4.452698 5.125227 1.100870 2.126482 2.581882 3.117828 3.190829 5.113605 6.127951 0.000000 2.440994 0.994413 3.252586 3.830738 1.970880 4.405076 2.515904 4.677838 3.914515 4.364983 4.521797 4.827313 3.461468 5.367570 5.756676 4.618782 5.072836 0.000000 7.132161 4.604666 4.505600 3.551187 4.940883 5.430527 6.121267 6.530312 6.841055 2.143038 1.096096 4.167983 3.755919 5.535861 7.345756 7.822724 2.471981 5.315778 0.000000 6.386933 3.467903 3.922387 2.816374 4.158728 5.159183 5.504847 6.300245 6.455788 2.142726 1.096549 3.563646 2.467892 5.425808 7.253164 7.480574 3.112604 4.206860 1.869654 0.000000 1.4894266 0.6403458 0.4783635 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3669 LenP2D= 12757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.20D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -882.708363824683 -882.757878314115 -0.049514489433 -882.923259541780 -0.165381227665 -882.936507062497 -0.013247520717 -882.953762120854 -0.017255058357 -882.954450286273 -0.000688165419 -882.954513794645 -0.000063508372 -882.954525413220 -0.000011618575 -882.954526704442 -0.000001291222 -882.954600515598 -0.000073811157 -882.954600655574 -0.000000139975 -882.954600604833 0.000000050741 -882.954600731562 -0.000000126729 -882.954600734501 -0.000000002939 -882.954600734576 -0.000000000075 -882.954600734608 -0.000000000032 -882.954600734599 0.000000000009 -882.954600735 17 8.802867786295e+02 -3.387447305976e+03 9.695357538785e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82144604e-01 -3.40755124e-01 -1.48144450e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.025593510 0.041327479 -0.003510990 -0.024110392 0.009902723 0.007640199 -0.011964670 -0.010764580 0.004543956 -0.011126964 0.001830177 0.010422543 0.004635276 -0.000899545 -0.002363554 0.003653308 -0.005028325 -0.002074984 -0.006302321 -0.040499723 -0.001586910 0.004579997 -0.010872503 -0.002531255 0.010855602 -0.003784173 -0.003123929 0.003771489 -0.003479808 0.003857047 -0.007977619 0.008314261 -0.003699635 0.000643054 -0.007765986 0.002044816 -0.002053955 0.006981465 -0.001340315 -0.005567595 -0.002806770 0.001895828 0.003555992 -0.004777322 -0.001167000 0.005333313 0.002248977 -0.001172504 0.003072474 -0.007732402 -0.004666487 0.009426978 0.018266339 -0.001153673 -0.005695012 0.002512320 -0.005818164 -0.000322465 0.007027396 0.003805011 0.041327479 0.010600519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.966756163244 -882.966770315756 -0.000014152512 -882.966770253364 0.000000062392 -882.966770370666 -0.000000117301 -882.966770378113 -0.000000007447 -882.966770379696 -0.000000001583 -882.966770379749 -0.000000000052 -882.966770379763 -0.000000000015 -882.966770379769 -0.000000000005 -882.966770380 9 8.794946001648e+02 -3.362545149773e+03 9.576134462643e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O 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 -100.721049 -18.801577 -9.983354 -9.972142 -9.927362 -9.925251 -9.916085 -9.915701 -9.905850 -9.905703 -9.889068 -9.199873 -7.025243 -7.012385 -7.011543 -0.983773 -0.813162 -0.774961 -0.725521 -0.684083 -0.673525 -0.619899 -0.569150 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2.975388 2.888739 2.979573 3.042130 2.952538 2.951600 3.092236 2.769629 2.816315 2.665781 2.944789 3.021785 3.027765 2.739912 2.762232 2.754772 2.800774 2.898650 5.093508 16.517145 16.577399 16.516161 34.867926 57.408652 57.393521 57.407580 57.409859 57.404848 57.397632 57.383745 57.396297 57.383942 105.845354 561.941710 8.794946001648D+02 PT682.500S 2017-07-12T14:47:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O C C C C C C C C C H H H H H H H H H -0.012970 -0.403378 0.431507 -0.619039 0.268483 -0.396012 -0.393795 -0.238984 -0.229495 -0.043554 -0.574482 0.213893 0.235894 0.248234 0.234496 0.252454 0.229451 0.352581 0.215950 0.228768 0.00000 -9.92525 -9.91608 -9.91570 -9.90585 -9.90570 -9.88907 -9.19987 -7.02524 -7.01238 -7.01154 -0.98377 -0.81316 -0.77496 -0.72552 -0.68408 -0.67352 -0.61990 -0.56915 -0.54707 -0.50290 -0.49551 -0.45526 -0.43298 -0.41241 -0.39922 -0.39081 -0.37514 -0.36692 -0.35783 -0.33927 -0.32378 -0.31266 -0.30657 -0.30293 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-1.13895 0.13138 0.33995 0.21240 0.65537 0.25514 2.82618 -0.07096 0.93008 -1.81851 1.03429 -0.09323 -0.00145 -0.00195 -0.00252 0.01422 -0.04457 -0.01907 0.01410 0.03030 -0.03648 -0.01583 -0.04016 0.06779 -0.00157 -0.01300 0.00274 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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1.18284 0.97963 1.29520 0.40007 0.20853 0.51130 1.17439 0.81397 0.75597 0.38529 0.88959 0.90128 0.79391 -0.12639 -0.19008 0.19957 1.17423 0.81418 0.72264 0.73075 0.84944 0.95316 0.89127 0.09288 0.23533 0.13993 1.17440 0.81387 0.76923 0.31981 0.90157 0.81142 0.83116 -0.07653 0.03223 0.17767 1.17439 0.81407 0.75265 0.54287 0.91157 0.92411 0.77631 0.12302 0.12785 0.23702 1.17444 0.81393 0.73811 0.69114 0.85742 0.80814 0.88433 0.01394 0.03481 0.26172 1.17438 0.81419 0.75262 0.51774 0.90143 0.92582 0.78633 0.01083 0.12162 0.23230 1.17438 0.81410 0.75366 0.53111 0.93718 0.89122 0.78852 0.15225 -0.01350 0.22402 1.17452 0.81415 0.76371 0.44128 0.80636 0.89727 0.85446 0.13201 0.08739 0.05923 1.17447 0.81431 0.75701 0.57781 0.82713 0.88944 0.88991 0.21728 0.15598 0.25794 0.50993 0.27758 0.50903 0.25603 0.51541 0.24494 0.51475 0.25286 0.51116 0.23357 0.51543 0.26202 0.47398 0.16575 0.51292 0.27404 0.51219 0.26717 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O C C C C C C C C C H H H H H H H H H -0.074631 -0.416746 0.402508 -0.603796 0.245159 -0.383875 -0.277992 -0.237276 -0.252942 -0.030369 -0.561275 0.212496 0.234933 0.239647 0.232382 0.255272 0.222558 0.360272 0.213038 0.220638 0.00000 7.05048659e-02 -4.41933001e-01 -2.17758128e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1792 -1.1233 -0.0553 1.1388 -71.5911 -64.1935 -73.7580 -1.4295 -0.4795 1.1351 -1.7435 5.6540 -3.9104 -1.4295 -0.4795 1.1351 -29.8330 -35.7634 6.9926 -11.2026 -19.7647 -7.8033 -21.7792 -11.2796 3.3531 4.0448 -2038.1418 -788.3094 -185.6810 -155.6130 35.2870 -85.0405 23.7777 28.9064 14.7465 -462.7239 -351.7291 -187.3609 12.9002 1.4289 -26.7679 0 -882.9667704 5.006E-9 2.837E-5 -1.2962839,4.2035999,-2.9073159,-1.0628068,-0.3565179,0.8439417 C01 [X(C9H9Cl1O1)] 0.0705049 -0.441933 -0.0217758 @ -0.000018238 -0.000018658 0.000001975 -0.000074382 0.000079750 0.000026071 -0.000024075 -0.000003769 0.000007270 -0.000030552 0.000011506 0.000037768 0.000085607 -0.000119857 -0.000036257 0.000035872 0.000002508 -0.000007497 0.000020458 0.000038876 -0.000005403 -0.000020617 0.000011186 0.000008417 -0.000025462 -0.000033905 0.000004954 -0.000010671 0.000011479 -0.000013610 0.000006083 -0.000021312 0.000006708 0.000005441 0.000000807 -0.000014280 0.000017826 0.000007370 -0.000013839 -0.000008721 -0.000000117 0.000005895 -0.000001361 -0.000000366 0.000001366 0.000002302 0.000004658 -0.000001524 0.000007407 0.000005283 -0.000000517 0.000028734 0.000011015 -0.000009197 0.000000888 0.000006056 0.000002970 0.000003459 0.000007488 -0.000001270 159.5487 AuxInfo=1/0/N:11,10,8,4,6,9,3,7,5,1,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s1s5;s6;s7s8;s4;s10;s4;s4;s6;s8;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000138467 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.5487 0 1 AuxInfo=1/0/N:11,10,8,4,6,9,3,7,5,1,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s1s5;s6;s7s8;s4;s10;s4;s4;s6;s8;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15446.inp" -scrdir="/scratch/" chk=000138467-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 000138467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 (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| 0.000123 0.000043 0.034787 0.009572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.634443e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 642.4703237648 136 312 136 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,10,8,4,6,9,3,7,5,1,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s1s5;s6;s7s8;s4;s10;s4;s4;s6;s8;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.054905 0.000000 4.124217 2.417086 0.000000 5.334866 2.841062 1.524521 0.000000 2.791222 1.395917 1.422809 2.551385 0.000000 4.621373 3.701153 1.414461 2.568856 2.435553 0.000000 1.840716 2.469137 2.446820 3.845333 1.415760 2.781055 0.000000 4.124014 4.231562 2.472509 3.875739 2.835904 1.414094 2.416819 0.000000 2.817003 3.759059 2.865817 4.389890 2.473865 2.447419 1.403508 1.413393 0.000000 5.950872 3.449441 2.524229 1.523924 3.345371 3.398782 4.577755 4.631961 5.130616 0.000000 6.432970 3.720490 3.613094 2.553550 4.075722 4.665908 5.355517 5.825794 6.128011 1.355506 0.000000 6.179316 3.846906 2.150900 1.108233 3.406862 2.688258 4.570010 4.084699 4.869816 2.158440 3.249230 0.000000 5.320894 2.497556 2.168550 1.103337 2.705451 3.411853 4.093343 4.603225 4.887613 2.155516 2.662675 1.787674 0.000000 5.717567 4.576822 2.163543 2.761309 3.425138 1.096274 3.877309 2.176026 3.438625 3.481434 4.830192 2.467467 3.724210 0.000000 4.990068 5.325776 3.460599 4.751187 3.930192 2.183420 3.411438 1.094308 2.173441 5.448795 6.700881 4.785189 5.550364 2.511553 0.000000 2.947754 4.639373 3.959170 5.483136 3.458583 3.448099 2.172069 2.192200 1.093487 6.185465 7.154292 5.946709 5.958361 4.354908 2.524618 0.000000 6.320468 4.204973 2.848616 2.232265 3.811330 3.291122 4.832353 4.452697 5.125227 1.100870 2.126482 2.581881 3.117828 3.190829 5.113605 6.127951 0.000000 2.440993 0.994414 3.252586 3.830738 1.970879 4.405076 2.515904 4.677837 3.914514 4.364984 4.521798 4.827312 3.461469 5.367571 5.756675 4.618782 5.072836 0.000000 7.132161 4.604665 4.505600 3.551186 4.940882 5.430526 6.121267 6.530311 6.841055 2.143037 1.096096 4.167983 3.755918 5.535861 7.345755 7.822725 2.471982 5.315779 0.000000 6.386933 3.467903 3.922387 2.816373 4.158728 5.159183 5.504847 6.300244 6.455787 2.142725 1.096549 3.563646 2.467892 5.425808 7.253164 7.480574 3.112604 4.206860 1.869654 0.000000 C9H9ClO 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 0 159.5487 AuxInfo=1/0/N:11,10,8,4,6,9,3,7,5,1,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s1s5;s6;s7s8;s4;s10;s4;s4;s6;s8;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.4894267 0.6403458 0.4783635 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= 3916 NPrTT= 19563 LenC2= 3669 LenP2D= 12757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.20D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -882.748695604575 -882.781840897464 -0.033145292889 -882.936155898613 -0.154315001149 -882.947042670254 -0.010886771641 -882.965926806068 -0.018884135814 -882.966622635510 -0.000695829442 -882.966703033486 -0.000080397976 -882.966719241248 -0.000016207762 -882.966721162411 -0.000001921163 -882.966777721178 -0.000056558767 -882.966777850962 -0.000000129785 -882.966777814141 0.000000036821 -882.966777908461 -0.000000094320 -882.966777911869 -0.000000003408 -882.966777912078 -0.000000000210 -882.966777912112 -0.000000000034 -882.966777912122 -0.000000000010 -882.966777912 17 8.794945086574e+02 -3.362544910087e+03 9.576132997529e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 2.71D+02 9.05D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 4.88D+01 1.15D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 3.61D-01 5.74D-02. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 1.94D-04 1.46D-03. 40 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 3.00D-08 2.17D-05. 7 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 2.73D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 7.30D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 289 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.478 5.243 128.286 4.927 2.650 59.282 229.483 8.149 269.099 20.024 10.370 92.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT564.800S 2017-07-12T14:49:50.000+02:00 -100.72106 -18.80158 -9.98335 -9.97214 -9.92736 -9.92525 -9.91609 -9.91571 -9.90585 -9.90571 -9.88907 -9.19988 -7.02525 -7.01239 -7.01155 -0.98378 -0.81316 -0.77496 -0.72552 -0.68409 -0.67353 -0.61990 -0.56915 -0.54707 -0.50290 -0.49551 -0.45526 -0.43298 -0.41242 -0.39922 -0.39081 -0.37514 -0.36692 -0.35784 -0.33927 -0.32378 -0.31266 -0.30657 -0.30293 -0.29201 -0.29027 -0.22875 -0.22231 -0.20555 -0.05132 -0.03866 -0.03555 -0.01574 0.04730 0.08863 0.10114 0.11371 0.12278 0.12861 0.13267 0.14452 0.15928 0.16400 0.17483 0.18042 0.21594 0.22146 0.23663 0.24160 0.25647 0.26320 0.27340 0.29312 0.30232 0.31983 0.32625 0.33893 0.34753 0.35646 0.36882 0.37033 0.37391 0.38134 0.39167 0.39758 0.41861 0.42971 0.45659 0.47226 0.49191 0.49525 0.50904 0.51841 0.53460 0.55410 0.58353 0.59616 0.60529 0.61692 0.66184 0.67246 0.71063 0.74289 0.74553 0.75860 0.78644 0.83907 0.85618 0.88308 0.91178 0.94083 0.97331 0.99953 1.03091 1.06704 1.07676 1.10199 1.13441 1.14767 1.15866 1.19600 1.23198 1.30207 1.38616 1.43643 1.73150 5.85992 5.89616 5.90558 8.80773 22.25626 22.43311 22.53252 22.56241 22.63399 22.65107 22.66904 22.69043 22.76905 41.51780 217.71099 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 Cl O C C C C C C C C C H H H H H H H H H -0.074717 -0.416766 0.402306 -0.603826 0.245283 -0.383847 -0.277735 -0.237325 -0.252980 -0.030379 -0.561256 0.212503 0.234942 0.239640 0.232387 0.255277 0.222551 0.360273 0.213044 0.220623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O C C C C C C C C C -0.074717 -0.056493 0.402306 -0.156381 0.245283 -0.144207 -0.277735 -0.004938 0.002298 0.192172 -0.127589 0.00000 -6.79270025e-03 4.46921955e-01 3.07211340e-02 1.33477601e+02 5.24310285e+00 1.28286110e+02 4.92657972e+00 2.64953740e+00 5.92824959e+01 -0.0027 -0.0016 -0.0013 3.4654 4.6345 8.9107 41.9284 57.8117 95.5588 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.5971 57.7310 95.5553 165.7573 219.7502 230.9903 289.5085 314.9297 365.4460 381.3567 453.5086 474.9142 520.7580 525.5063 542.4833 589.3964 667.3857 730.6309 768.0900 799.3317 843.0683 897.5492 907.5769 925.9889 943.4544 960.0668 999.6271 1054.9330 1091.5795 1117.3076 1165.8614 1205.3193 1215.2952 1227.0971 1283.2932 1295.6646 1309.3166 1391.7449 1422.2844 1432.8444 1457.4264 1472.5966 1583.7823 1606.1891 1656.2590 2985.1385 3066.6354 3084.3749 3100.3753 3131.1789 3156.2567 3177.6853 3199.4401 3495.5510 3.9943 3.4801 3.6176 3.4654 5.9261 4.2878 4.0093 4.0800 9.8464 2.3997 1.0981 2.6375 5.0498 3.6877 3.2203 3.6927 2.7601 3.0887 1.5384 5.5434 3.0187 1.4227 1.6462 2.1230 1.3714 1.3357 1.1338 2.0259 1.9382 2.2352 1.1370 1.4978 1.7815 2.2305 1.2647 1.3931 1.4396 5.8706 1.2279 2.5177 1.3208 2.1735 6.7737 7.1542 4.6949 1.0643 1.0934 1.0710 1.0851 1.0885 1.0914 1.0985 1.1149 1.0648 0.0041 0.0068 0.0195 0.0561 0.1686 0.1348 0.1980 0.2384 0.7748 0.2056 0.1331 0.3505 0.8069 0.6000 0.5584 0.7558 0.7243 0.9714 0.5347 2.0868 1.2641 0.6753 0.7989 1.0725 0.7192 0.7254 0.6675 1.3284 1.3607 1.6441 0.9105 1.2821 1.5502 1.9788 1.2271 1.3779 1.4540 6.6996 1.4635 3.0454 1.6529 2.7770 10.0107 10.8744 7.5880 5.5876 6.0584 6.0032 6.1454 6.2879 6.4059 6.5356 6.7243 7.6654 0.0596 0.1989 0.2968 0.8888 1.3342 0.4132 4.3234 9.3831 3.8866 2.4453 127.1051 1.2967 7.4362 6.5473 2.3407 2.6430 42.4456 34.2827 55.4985 6.0967 21.3061 0.7820 19.9289 7.5506 76.2803 0.9791 15.3600 27.2525 18.7739 40.9745 21.5538 38.4444 44.2472 47.0602 0.4836 1.8262 15.3436 12.5513 18.7149 58.7042 18.5568 19.9718 6.7935 7.1388 19.4997 30.0741 0.8052 19.0711 10.8255 8.7462 9.9294 8.0433 26.9221 54.0841 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.09 0.05 -0.05 0.11 -0.07 -0.06 0.01 -0.09 -0.01 0.02 -0.12 -0.04 0.05 -0.06 -0.02 -0.05 -0.09 0.05 0.03 -0.01 0.00 -0.08 -0.04 0.09 -0.03 0.00 0.06 -0.08 0.13 -0.03 -0.22 0.23 0.10 0.08 -0.20 -0.23 0.05 -0.24 0.11 -0.09 -0.12 0.07 -0.13 -0.04 0.14 -0.05 0.03 0.08 -0.03 0.24 -0.15 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