Gaussian 09 GINC-KIMIK2123 CBGUSER 000026352 EM64L-G09RevD.01 28-Apr-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 326.5022999999998 0 1 AuxInfo=1/0/N:19,20,15,12,16,14,11,10,13,17,18,3,2,1,6,8,7,9,4,5/E:(1,2)(10,11)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2/rA:29ClClClOONN2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;;;s6;s1s10;s10;s6s7s8;s2s12;s11;s3s14s15;s4s8s9;s5s7s9;s4;s5;s6;s12;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32253.inp" -scrdir="/scratch/" chk=000026352.chk nprocshared=8 mem=31GB #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 000026352 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 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 14 15 15 19 19 19 20 20 20 11 14 16 17 19 18 20 10 13 21 13 18 13 17 17 18 11 12 15 14 22 16 16 23 24 25 26 27 28 29 1.7277 1.7289 1.729 1.3754 1.4202 1.3752 1.4204 1.4134 1.4064 1.0155 1.3453 1.3427 1.3453 1.3428 1.3429 1.3427 1.3949 1.3949 1.3948 1.3949 1.0852 1.3949 1.3948 1.0882 1.0952 1.0953 1.0942 1.0951 1.0942 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 10 10 13 13 13 17 6 6 11 1 1 10 10 10 14 6 6 7 2 2 12 11 11 16 3 3 14 4 4 8 5 5 7 4 4 4 24 24 25 5 5 5 27 27 28 4 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 13 21 21 18 17 18 11 12 12 10 15 15 14 22 22 7 8 8 12 16 16 16 23 23 14 15 15 8 9 9 7 9 9 24 25 26 25 26 26 27 28 29 28 29 29 116.5588 116.5568 132.5328 114.1161 112.8607 113.5778 113.576 113.3644 121.3191 118.6893 119.9915 121.478 118.5158 120.0062 120.0013 121.7427 118.1709 116.895 116.8933 126.2117 117.823 122.1738 120.0032 120.004 119.9365 120.0594 122.1555 117.8508 119.9937 116.6881 116.679 126.6328 116.6902 116.6724 126.6373 111.0878 111.0962 107.9385 110.8578 107.8502 107.8529 111.0158 107.9252 111.2071 107.8262 110.8776 107.8274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 17 20 20 18 18 18 13 13 21 21 10 10 21 21 18 18 13 13 17 17 13 13 18 18 17 17 6 6 12 12 6 6 11 11 1 1 10 10 10 10 22 22 2 2 12 12 11 11 23 23 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 19 19 19 18 18 20 20 20 10 10 10 10 13 13 13 13 13 13 18 18 13 13 17 17 17 17 18 18 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 8 9 24 25 26 7 9 27 28 29 11 12 11 12 7 8 7 8 6 8 5 9 6 7 4 9 4 8 5 7 1 15 1 15 14 22 14 22 16 23 16 23 2 16 2 16 3 15 3 15 3 14 3 14 -0.0126 -179.8932 61.965 -61.9381 -179.9905 0.0006 179.9066 -63.0323 179.0016 60.9245 -150.0682 29.9567 21.1571 -158.818 0.0361 -179.9549 -171.273 8.736 -179.9944 -0.0043 179.9047 0.0095 -179.9989 0.0109 -179.8914 -0.0243 179.8956 0.0285 -179.9156 -0.0203 0.0277 -179.9746 -179.9976 0.0002 179.9746 3.3909 -0.0008 -176.5845 179.9887 0.0108 -0.0091 -179.987 179.9624 0.0104 -3.3332 176.7148 -0.0001 -179.9691 179.9498 -0.0193 -179.9517 0.0187 0.0262 179.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 174 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 29 29 29 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= 11325 NPrTT= 56389 LenC2= 9303 LenP2D= 28934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.40D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00593 0.01041 0.01424 0.01533 0.01654 0.01960 0.02013 0.02019 0.02143 0.02156 0.02157 0.02157 0.02157 0.02158 0.02175 0.02267 0.02325 0.02397 0.02437 0.02466 0.03111 0.06082 0.10025 0.10254 0.10863 0.10877 0.14244 0.15924 0.15997 0.16000 0.16002 0.16008 0.16023 0.16087 0.16198 0.21344 0.22800 0.23552 0.24391 0.24517 0.24986 0.25000 0.25000 0.25000 0.25000 0.25000 0.25090 0.25193 0.25525 0.27041 0.30751 0.31829 0.32624 0.34205 0.34213 0.34228 0.34243 0.34331 0.34673 0.35073 0.35215 0.37964 0.39668 0.42408 0.42479 0.42731 0.44217 0.45103 0.45936 0.46376 0.46490 0.49419 0.50008 0.50673 0.51673 0.52030 0.54670 0.55861 0.56375 0.57823 0.60089 RFO step: Lambda=-2.32956405D-07. 1 2 3 0.00120692 0.00000160 0.00000000 0.00000176 0.00000141 0.00000141 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 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 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 3.45386 3.42038 3.41255 2.58539 2.79951 2.58544 2.79929 2.65749 2.61531 1.93948 2.58142 2.59062 2.59825 2.57730 2.57886 2.56505 2.69220 2.68398 2.64853 2.65407 2.06219 2.66530 2.66646 2.06476 2.08375 2.08364 2.07644 2.08461 2.07631 2.08448 2.04718 2.05317 2.27687 2.03244 1.97387 1.99500 1.99535 1.97975 2.07851 2.15745 2.04723 2.08261 2.06462 2.13595 2.10361 2.05868 2.12089 2.11378 1.98965 2.17975 2.05676 2.11161 2.11482 2.08284 2.10288 2.09746 2.12964 2.07164 2.08191 2.07748 1.99811 2.20759 2.06901 2.00525 2.20893 1.92836 1.92877 1.81471 1.90860 1.94093 1.94123 1.92987 1.81477 1.93099 1.93562 1.91474 1.93621 0.00143 -3.13953 1.06100 -1.05373 -3.13823 0.00129 -3.13979 -1.07632 3.12839 1.04866 -3.13890 0.00373 0.00500 -3.13555 0.00675 -3.13692 -3.13709 0.00242 3.13855 -0.00072 -3.13978 0.00123 -3.13984 -0.00042 -3.13955 0.00132 3.14000 -0.00091 3.14055 -0.00048 0.00075 -3.13962 3.14137 0.00101 3.13979 -0.00122 -0.00078 3.14139 -3.14088 0.00080 -0.00051 3.14118 3.14137 0.00008 -0.00083 3.14107 0.00060 -3.14083 -3.14130 0.00045 3.14151 -0.00024 -0.00017 3.14127 0.00001 0.00008 0.00012 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00006 0.00003 0.00004 0.00005 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00005 0.00002 0.00005 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00003 0.00004 0.00004 -0.00004 -0.00001 0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00011 0.00015 0.00003 0.00006 0.00004 0.00006 0.00004 -0.00005 -0.00001 0.00007 0.00003 0.00007 0.00007 0.00003 0.00009 0.00009 -0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00018 0.00017 -0.00016 0.00011 0.00003 -0.00001 0.00002 0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00005 -0.00007 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00004 0.00000 -0.00004 0.00006 -0.00005 -0.00001 0.00001 0.00000 0.00004 -0.00010 0.00004 0.00003 0.00000 0.00004 -0.00001 0.00001 -0.00012 0.00009 0.00004 -0.00003 -0.00009 0.00004 -0.00002 -0.00020 -0.00029 -0.00018 -0.00022 -0.00035 0.00097 0.00138 0.00056 0.00097 -0.00120 -0.00078 -0.00080 -0.00038 0.00001 -0.00045 0.00014 0.00024 -0.00006 0.00037 -0.00016 -0.00007 -0.00003 -0.00012 0.00012 0.00003 0.00015 0.00042 -0.00023 0.00003 -0.00031 -0.00101 0.00010 -0.00061 0.00013 0.00022 -0.00013 -0.00005 -0.00021 -0.00014 0.00053 0.00059 -0.00003 0.00011 -0.00010 0.00004 0.00023 0.00010 0.00015 0.00001 -0.00006 0.00028 0.00044 -0.00012 -0.00019 -0.00011 -0.00020 0.00000 0.00000 -0.00002 0.00018 -0.00001 0.00016 0.00006 0.00005 0.00007 0.00010 -0.00009 0.00002 -0.00002 0.00003 -0.00001 -0.00005 -0.00002 0.00004 0.00004 -0.00009 0.00006 -0.00011 0.00006 0.00003 -0.00003 0.00022 -0.00020 -0.00002 -0.00002 -0.00007 -0.00021 -0.00035 0.00030 0.00005 -0.00001 0.00011 -0.00010 0.00001 -0.00009 0.00008 0.00017 -0.00009 -0.00007 0.00002 -0.00001 -0.00001 0.00005 -0.00005 0.00001 -0.00007 0.00006 0.00001 -0.00015 -0.00006 0.00021 -0.00011 -0.00006 0.00017 0.00005 0.00009 -0.00005 -0.00024 0.00008 0.00009 0.00014 -0.00007 0.00004 0.00010 -0.00026 0.00005 0.00038 -0.00056 -0.00006 0.00015 0.00004 -0.00050 -0.00096 0.00289 0.00274 0.00269 -0.00007 -0.00043 0.00014 -0.00022 0.00004 0.00225 -0.00017 0.00204 0.00140 -0.00107 -0.00021 0.00031 -0.00141 0.00090 -0.00100 0.00006 0.00032 -0.00070 0.00100 0.00050 -0.00018 -0.00055 0.00016 -0.00021 0.00025 0.00020 -0.00010 -0.00015 -0.00006 -0.00019 0.00030 0.00017 0.00036 0.00032 0.00041 0.00037 -0.00001 -0.00027 0.00003 -0.00023 -0.00032 -0.00007 -0.00020 0.00005 0.00001 0.00039 0.00059 -0.00009 -0.00014 -0.00007 -0.00013 0.00004 -0.00005 -0.00002 0.00025 0.00002 0.00023 0.00013 0.00008 0.00016 0.00019 -0.00010 0.00002 -0.00004 0.00003 0.00004 -0.00009 0.00000 0.00005 0.00005 -0.00008 0.00007 -0.00010 0.00007 0.00021 0.00014 0.00007 -0.00009 0.00001 -0.00003 -0.00006 -0.00017 -0.00033 0.00030 0.00003 0.00001 0.00009 -0.00010 0.00002 -0.00004 0.00002 0.00015 -0.00009 -0.00006 0.00006 -0.00004 -0.00002 0.00004 -0.00004 0.00000 -0.00010 0.00008 0.00002 -0.00011 -0.00006 0.00016 -0.00005 -0.00011 0.00016 0.00006 0.00009 -0.00002 -0.00034 0.00012 0.00012 0.00014 -0.00003 0.00004 0.00011 -0.00038 0.00015 0.00042 -0.00060 -0.00014 0.00019 0.00002 -0.00070 -0.00124 0.00270 0.00252 0.00234 0.00090 0.00095 0.00070 0.00076 -0.00116 0.00147 -0.00097 0.00166 0.00142 -0.00151 -0.00007 0.00055 -0.00147 0.00127 -0.00116 0.00000 0.00029 -0.00082 0.00112 0.00053 -0.00003 -0.00012 -0.00008 -0.00017 -0.00005 -0.00081 0.00000 -0.00076 0.00007 0.00003 0.00016 0.00012 0.00015 0.00018 0.00093 0.00097 -0.00004 -0.00016 -0.00007 -0.00019 -0.00009 0.00002 -0.00006 0.00006 3.45387 3.42078 3.41315 2.58530 2.79937 2.58537 2.79915 2.65753 2.61526 1.93946 2.58167 2.59064 2.59848 2.57743 2.57894 2.56521 2.69239 2.68388 2.64854 2.65403 2.06222 2.66534 2.66637 2.06476 2.08379 2.08370 2.07637 2.08469 2.07622 2.08455 2.04738 2.05332 2.27694 2.03235 1.97389 1.99497 1.99529 1.97958 2.07817 2.15775 2.04726 2.08261 2.06472 2.13585 2.10363 2.05865 2.12090 2.11393 1.98956 2.17969 2.05682 2.11157 2.11480 2.08288 2.10284 2.09746 2.12953 2.07172 2.08194 2.07737 1.99806 2.20776 2.06896 2.00514 2.20909 1.92842 1.92886 1.81469 1.90825 1.94105 1.94135 1.93001 1.81475 1.93102 1.93573 1.91436 1.93636 0.00185 -3.14013 1.06085 -1.05354 -3.13822 0.00058 -3.14103 -1.07361 3.13091 1.05100 -3.13800 0.00468 0.00571 -3.13480 0.00559 -3.13545 -3.13806 0.00408 3.13997 -0.00224 -3.13984 0.00177 -3.14132 0.00085 -3.14071 0.00132 3.14029 -0.00173 -3.14152 0.00005 0.00072 -3.13974 3.14129 0.00083 3.13974 -0.00203 -0.00078 3.14064 -3.14081 0.00083 -0.00034 3.14130 3.14152 0.00026 0.00011 -3.14115 0.00057 -3.14099 -3.14138 0.00025 3.14141 -0.00021 -0.00023 3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000023 0.005616 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.649744e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 14 15 15 19 19 19 20 20 20 11 14 16 17 19 18 20 10 13 21 13 18 13 17 17 18 11 12 15 14 22 16 16 23 24 25 26 27 28 29 1.8277 1.81 1.8058 1.3681 1.4814 1.3682 1.4813 1.4063 1.384 1.0263 1.366 1.3709 1.3749 1.3639 1.3647 1.3574 1.4247 1.4203 1.4015 1.4045 1.0913 1.4104 1.411 1.0926 1.1027 1.1026 1.0988 1.1031 1.0987 1.1031 -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|-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 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 17 18 10 10 13 13 13 17 6 6 11 1 1 10 10 10 14 6 6 7 2 2 12 11 11 16 3 3 14 4 4 8 5 5 7 4 4 4 24 24 25 5 5 5 27 27 28 4 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 13 21 21 18 17 18 11 12 12 10 15 15 14 22 22 7 8 8 12 16 16 16 23 23 14 15 15 8 9 9 7 9 9 24 25 26 25 26 26 27 28 29 28 29 29 117.2946 117.6381 130.4551 116.4501 113.0946 114.3051 114.3251 113.4313 119.0897 123.6127 117.2976 119.3246 118.2943 122.3811 120.5282 117.9539 121.518 121.1105 113.9987 124.8907 117.8437 120.9861 121.1702 119.338 120.4863 120.1756 122.0191 118.696 119.2849 119.0309 114.4834 126.4858 118.5457 114.8922 126.5621 110.487 110.5104 103.9751 109.3545 111.2073 111.2243 110.5736 103.9789 110.6375 110.9027 109.7068 110.9368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 19 19 17 17 17 20 20 18 18 18 13 13 21 21 10 10 21 21 18 18 13 13 17 17 13 13 18 18 17 17 6 6 12 12 6 6 11 11 1 1 10 10 10 10 22 22 2 2 12 12 11 11 23 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 17 17 19 19 19 18 18 20 20 20 10 10 10 10 13 13 13 13 13 13 18 18 13 13 17 17 17 17 18 18 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 8 9 24 25 26 7 9 27 28 29 11 12 11 12 7 8 7 8 6 8 5 9 6 7 4 9 4 8 5 7 1 15 1 15 14 22 14 22 16 23 16 23 2 16 2 16 3 15 3 15 3 14 3 0.0819 -179.8818 60.7907 -60.3743 -179.8076 0.0738 -179.8965 -61.6683 179.2435 60.0835 -179.8457 0.2136 0.2867 -179.654 0.3868 -179.7325 -179.7421 0.1387 179.8258 -0.0414 -179.8961 0.0703 -179.8997 -0.0242 -179.8832 0.0758 179.9086 -0.052 -180.06 -0.0275 0.0429 -179.8867 179.9873 0.0577 179.8968 -0.0698 -0.0449 179.9885 -179.9593 0.0457 -0.0289 179.9761 179.9871 0.0046 -0.0474 -180.0299 0.0346 -179.9564 -179.9834 0.0256 179.9951 -0.0136 -0.0099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 326.5022999999998 AuxInfo=1/0/N:19,20,15,12,16,14,11,10,13,17,18,3,2,1,6,8,7,9,4,5/E:(1,2)(10,11)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2/rA:29ClClClOONN2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;;;s6;s1s10;s10;s6s7s8;s2s12;s11;s3s14s15;s4s8s9;s5s7s9;s4;s5;s6;s12;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.245319 0.000000 5.353100 3.235676 0.000000 7.045254 8.856509 10.460929 0.000000 7.430727 5.855357 8.293491 4.626178 0.000000 3.043323 5.090293 5.931416 4.658225 4.658091 0.000000 5.186872 4.931981 6.797018 4.056475 2.313666 2.345143 0.000000 4.899799 6.872103 8.202623 2.313813 4.056329 2.345129 2.399606 0.000000 6.909370 7.178301 9.195468 2.313803 2.313449 4.093064 2.399515 2.399639 0.000000 2.728959 3.987131 4.518095 6.020074 5.157876 1.413360 2.974656 3.721129 5.154803 0.000000 1.727674 4.517726 3.987378 7.042779 6.440078 2.448010 4.275265 4.742561 6.388227 1.394861 0.000000 4.019460 2.680700 4.026653 6.558677 4.710259 2.415786 2.908637 4.389063 5.264999 1.394856 2.415862 0.000000 4.324845 5.561973 6.954807 3.507684 3.507525 1.406437 1.345302 1.345311 2.686627 2.581319 3.765314 3.094752 0.000000 4.516907 1.728905 2.738995 7.946681 5.713201 3.697240 4.183447 5.772828 6.565485 2.416027 2.789591 1.394914 4.472810 0.000000 2.689098 4.026553 2.681065 8.350624 7.206102 3.718324 5.226697 6.045883 7.496249 2.416008 1.394817 2.789649 4.960394 2.415838 0.000000 3.992537 2.739162 1.728984 8.746917 6.892832 4.202978 5.189457 6.478460 7.572482 2.789864 2.415930 2.416050 5.245990 1.394856 1.394802 0.000000 6.183450 7.510440 9.181683 1.375403 3.503287 3.538136 2.681074 1.342770 1.342893 4.823414 5.940543 5.254865 2.248982 6.632199 7.187589 7.484005 0.000000 6.398687 5.915047 8.036457 3.503460 1.375238 3.538123 1.342733 2.681091 1.342737 4.311677 5.599001 4.184396 2.248967 5.402414 6.559336 6.476416 2.244211 0.000000 6.725308 9.445651 10.713513 1.420221 5.863803 4.782370 4.860510 2.614445 3.596093 6.195694 7.028731 6.967116 3.959424 8.349252 8.400658 8.984760 2.378137 4.621429 0.000000 7.325929 4.737535 7.300779 5.863972 1.420395 4.782239 2.614347 4.860466 3.595921 4.879664 6.092064 4.127746 3.959319 4.854716 6.606260 6.072079 4.621412 2.378121 6.996681 0.000000 2.587706 5.942497 6.418836 4.652141 5.495318 1.015503 3.215620 2.429274 4.584130 2.049805 2.595864 3.272740 2.029540 4.444827 3.972878 4.721606 3.757869 4.274674 4.472717 5.739871 0.000000 4.899297 2.774779 4.872107 6.107036 3.894987 2.663963 2.363092 4.130368 4.610894 2.171633 3.410098 1.085194 2.861018 2.133711 3.873458 3.386188 4.781164 3.482312 6.680281 3.341405 3.622413 0.000000 2.821885 4.894989 2.809586 9.184795 8.230758 4.599626 6.236153 6.892500 8.456453 3.401761 2.155140 3.877850 5.889018 3.402465 1.088201 2.156433 8.077810 7.562535 9.130639 7.631489 4.687715 4.961551 0.000000 6.476444 9.141209 10.391074 2.082263 6.105864 4.525987 4.886632 2.605738 3.950339 5.911661 6.743116 6.674996 3.876778 8.042645 8.099196 8.672137 2.697633 4.822824 1.095214 7.143401 4.155901 6.394494 8.832325 0.000000 6.085527 9.415926 10.396755 2.082405 6.108357 4.526798 4.888195 2.605649 3.951387 5.913095 6.583342 6.840150 3.877700 8.184442 7.970986 8.681015 2.697589 4.824379 1.095267 7.146551 4.093949 6.707624 8.618199 1.803691 0.000000 7.711101 10.511287 11.805411 2.042468 6.666962 5.874030 5.878463 3.696548 4.355869 7.287367 8.096535 8.054637 5.038735 9.439032 9.474731 10.076845 3.284238 5.506839 1.094239 7.881211 5.531408 7.740284 10.182459 1.769620 1.769693 0.000000 7.127512 3.958968 6.752498 6.111909 2.081413 4.542769 2.619828 4.898201 3.954286 4.502920 5.759798 3.551599 3.891073 4.225069 6.197756 5.545308 4.830373 2.704191 7.151400 1.095052 5.534137 2.629524 7.259218 7.129978 7.359938 8.077426 0.000000 8.361309 5.238802 7.928967 6.666857 2.042398 5.873729 3.696243 5.878176 4.355410 5.913309 7.087886 5.069345 5.038419 5.630372 7.499359 6.853587 5.506550 3.283952 7.880940 1.094170 6.833160 4.279535 8.507333 8.072491 8.071919 8.706156 1.769163 0.000000 6.740404 4.527432 6.728051 6.103690 2.083922 4.511085 2.592691 4.877824 3.948043 4.467891 5.535329 3.815062 3.864543 4.452629 5.992548 5.522976 4.817922 2.692033 7.139724 1.095289 5.457327 3.283688 6.961318 7.340694 7.121224 8.068619 1.803791 1.769369 0.000000 0.3945174 0.1450881 0.1095500 -14.06268 -14.02524 -14.02244 -14.01773 -10.04643 -10.04544 -10.04188 -9.98984 -9.98948 -9.98715 -9.98679 -9.95077 -9.95053 -9.94644 -9.93659 -9.22160 -9.20822 -9.20705 -7.04697 -7.03388 -7.03334 -7.03302 -7.03275 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7.307005 4.126556 6.742889 8.692122 0.000000 6.107301 9.573295 10.559852 2.134261 6.171358 4.574024 4.995374 2.685772 4.012917 5.953289 6.654571 6.923345 3.991772 8.264876 8.044891 8.770795 2.743917 4.912743 1.102617 7.305507 4.115383 6.744872 8.684046 1.799313 0.000000 7.625482 10.795078 12.006102 2.046525 6.641652 5.942306 5.950731 3.780765 4.344375 7.348575 8.140159 8.217385 5.148883 9.598914 9.535871 10.202437 3.293113 5.531349 1.098806 7.956710 5.564987 7.905274 10.206419 1.816550 1.816689 0.000000 7.432445 4.276415 7.196027 6.180635 2.135339 4.721216 2.704907 5.010883 4.019611 4.692718 6.022965 3.765297 4.001960 4.535260 6.543055 5.906936 4.927251 2.759668 7.316690 1.103130 5.697985 2.723229 7.626467 7.309359 7.527703 8.176763 0.000000 8.889232 5.406170 8.534841 6.641498 2.046428 6.056918 3.781062 5.949996 4.343364 6.146734 7.509049 5.216300 5.140550 5.932005 8.032487 7.337096 5.536038 3.295642 7.956349 1.098739 7.010166 4.136372 9.122922 8.168965 8.165061 8.687699 1.813559 0.000000 7.400878 4.276577 7.180921 6.171199 2.136084 4.695396 2.684930 4.992616 4.012511 4.667250 5.995018 3.747131 3.980416 4.520882 6.517855 5.887889 4.914989 2.749635 7.304790 1.103059 5.671442 2.711833 7.599920 7.515221 7.295667 8.166224 1.803961 1.813872 0.000000 0.3764566 0.1417823 0.1031321 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 11325 NPrTT= 56389 LenC2= 9232 LenP2D= 28571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.62D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 225 225 226 227 229 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2172.59311693105 -2172.64186749885 -0.048750567807 -2172.90162934573 -0.259761846875 -2172.90156116531 0.000068180421 -2172.91421412919 -0.012652963879 -2172.91538463440 -0.001170505218 -2172.91544042764 -0.000055793233 -2172.91545215574 -0.000011728105 -2172.91546331826 -0.000011162521 -2172.91546362975 -0.000000311490 -2172.91546349171 0.000000138040 -2172.91546400197 -0.000000510257 -2172.91546401606 -0.000000014090 -2172.91546401658 -0.000000000522 -2172.91546401672 -0.000000000143 -2172.91546401666 0.000000000065 -2172.91546402 16 2.166826371930e+03 -8.907607757415e+03 2.678726785850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654926. IVT= 197688 IEndB= 197688 NGot= 4160749568 MDV= 3728268975 LenX= 3728268975 LenY= 3728209970 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.75063397e-01 1.13086446e+00 -1.33629180e-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 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.012998280 0.038707929 0.010886352 0.011122691 -0.034898132 -0.010414423 0.036933279 -0.010944645 0.001982943 -0.003186690 -0.034541128 0.006598070 -0.033302058 0.011642225 -0.002101922 -0.013867420 0.012759524 0.002044932 0.009284543 -0.005101275 -0.000653069 0.007415732 0.017361197 -0.002419758 -0.016072389 -0.010478754 0.001623345 -0.036168075 -0.014839987 -0.002415012 0.017451317 -0.019482623 -0.004339701 0.010102075 -0.010552102 -0.007174754 0.048426316 0.011687800 -0.003436213 -0.012005166 0.017785031 0.005343920 0.000917490 0.006471560 0.000618156 -0.012923153 0.008261960 0.001449548 -0.021320151 0.010244815 -0.001882399 -0.001051510 -0.023558942 0.004644563 -0.005399043 0.029064244 -0.005596324 0.024124408 -0.016809918 0.004127829 -0.005256576 0.008843213 -0.000655962 -0.005377175 0.000749516 0.002628390 0.002575293 0.001856034 0.001096102 0.006148560 0.003163844 -0.002682113 0.006063521 0.003926971 0.001466773 -0.006786432 -0.004608293 0.000807082 0.006195807 0.002988653 -0.003205844 -0.006871901 -0.004098743 0.000544431 0.005824989 0.004400024 0.001115061 0.048426316 0.014233100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2172.94148690158 -2172.94152338460 -0.000036483024 -2172.94152255570 0.000000828903 -2172.94152381654 -0.000001260842 -2172.94152384101 -0.000000024472 -2172.94152385564 -0.000000014631 -2172.94152385623 -0.000000000586 -2172.94152385637 -0.000000000147 -2172.94152385632 0.000000000053 -2172.94152386 9 2.165610601035e+03 -8.836725706335e+03 2.644110436356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654926. IVT= 197688 IEndB= 197688 NGot= 4160749568 MDV= 3728268975 LenX= 3728268975 LenY= 3728209970 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.739413 -100.725442 -100.724726 -18.821856 -18.820158 -14.074029 -14.028454 -14.026404 -14.017874 -10.048567 -10.046989 -10.045056 -10.001135 -9.999717 -9.997448 -9.996302 -9.962150 -9.959693 -9.955831 -9.941717 -9.218304 -9.204321 -9.203625 -7.043999 -7.030557 -7.030390 -7.029988 -7.029785 -7.016177 -7.015646 -7.015554 -7.014973 -1.024673 -1.009989 -0.959990 -0.910336 -0.858789 -0.841791 -0.839698 -0.819112 -0.795871 -0.771105 -0.713250 -0.692275 -0.689327 -0.665796 -0.639102 -0.600050 -0.589570 -0.568869 -0.542014 -0.528164 -0.501880 -0.490317 -0.465482 -0.460013 -0.459006 -0.453093 -0.429510 -0.429305 -0.419132 -0.418035 -0.403819 -0.398081 -0.392034 -0.385278 -0.369921 -0.365629 -0.344855 -0.343913 -0.335433 -0.318072 -0.313967 -0.312144 -0.307541 -0.303722 -0.297216 -0.279322 -0.275679 -0.255654 -0.250992 -0.247961 -0.244951 -0.232602 -0.217426 -0.089812 -0.077208 -0.069230 -0.067089 -0.044258 -0.041502 0.002966 0.024750 0.039350 0.053124 0.064915 0.070342 0.077451 0.085828 0.109015 0.132929 0.137431 0.143550 0.147798 0.159302 0.162045 0.165793 0.169178 0.173887 0.189775 0.192788 0.196763 0.205534 0.215206 0.221930 0.227887 0.234340 0.238465 0.253946 0.255795 0.267002 0.278430 0.285861 0.290890 0.294943 0.296783 0.302368 0.315307 0.324892 0.332027 0.337846 0.350514 0.353672 0.356668 0.359770 0.364399 0.368159 0.369398 0.375060 0.379453 0.389989 0.405090 0.410445 0.421199 0.425009 0.462473 0.471979 0.484093 0.487848 0.499116 0.522577 0.536692 0.540889 0.549753 0.567950 0.577746 0.586780 0.609254 0.624029 0.630900 0.634426 0.654507 0.666424 0.675416 0.688966 0.696913 0.699263 0.701182 0.710366 0.725914 0.730885 0.738967 0.749567 0.763665 0.788361 0.805089 0.814584 0.839022 0.844607 0.849380 0.855711 0.867803 0.877468 0.908705 0.914490 0.940564 0.972109 1.000808 1.019912 1.038975 1.041791 1.053258 1.056048 1.078253 1.088037 1.116190 1.137812 1.148439 1.170786 1.181297 1.209275 1.289783 1.309039 1.322803 1.390644 1.407400 1.471192 1.503065 1.705831 1.716555 5.836996 5.838140 5.846487 5.873922 5.875395 5.881859 5.896732 5.905008 5.943560 8.727774 8.833390 8.893341 22.219697 22.388069 22.415529 22.416062 22.496043 22.499149 22.509106 22.557375 22.619211 22.658024 22.756908 31.447348 31.481334 31.518912 31.536238 41.504797 41.505162 217.621971 217.740838 217.808396 137.016854 137.016866 137.016857 29.115809 29.115840 22.044236 22.044762 22.044902 22.044761 15.956842 15.956988 15.957297 15.956274 15.955199 15.955629 15.955771 15.958254 15.958285 15.954055 15.952675 21.398331 21.398307 21.398292 20.479485 20.478667 20.497025 20.498242 20.478734 20.497975 20.498214 20.497864 20.498155 2.296337 2.525909 2.044941 1.979846 1.935591 2.205805 2.170360 2.525429 2.763294 2.452768 2.005101 1.764962 2.287256 1.720447 1.929294 1.766023 1.687869 1.907498 1.803054 1.718073 1.677431 1.757736 1.801817 1.981256 1.227348 1.622910 1.572880 1.272291 1.193912 1.915298 1.343105 1.132442 1.460415 2.028691 1.327213 1.863180 1.667267 1.444645 2.002692 1.814896 2.246243 2.236088 2.376423 2.098688 2.311369 2.547470 2.034268 2.029433 2.089957 1.956438 1.881188 1.963404 1.839605 1.817342 1.674838 2.087837 2.657853 1.973659 2.830841 2.933509 2.214282 2.013898 2.337569 1.646194 2.040991 1.260660 1.522125 1.996244 1.550775 2.271013 1.928000 1.747477 1.486737 1.154242 1.094723 1.536925 1.774132 1.471080 1.620072 1.147610 2.058623 2.228519 1.131267 2.062822 2.358659 1.259839 1.235241 1.578284 1.807844 1.610448 1.682385 2.201359 1.530721 1.351836 1.596933 1.469779 2.049579 1.976192 1.760157 1.932709 1.448466 2.510249 1.959301 1.448958 1.575426 1.719604 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PT2354.300S 2017-04-28T21:44:00.000+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 21 22 23 24 25 26 27 28 29 Cl Cl Cl O O N N N N C C C C C C C C C C C H H H H H H H H H 0.020808 0.035180 0.040342 -0.181600 -0.181526 -0.445276 -0.121116 -0.111681 0.034819 0.707847 -0.469069 -0.238043 0.043161 -0.154025 -0.181000 -0.151946 0.023670 0.051221 -0.523846 -0.520326 0.327007 0.297480 0.281630 0.234334 0.234000 0.240833 0.226297 0.242087 0.238739 0.00000 -14.07403 -14.02845 -14.02640 -14.01787 -10.04857 -10.04699 -10.04506 -10.00114 -9.99972 -9.99745 -9.99630 -9.96215 -9.95969 -9.95583 -9.94172 -9.21830 -9.20432 -9.20363 -7.04400 -7.03056 -7.03039 -7.02999 -7.02979 -7.01618 -7.01565 -7.01555 -7.01497 -1.02467 -1.00999 -0.95999 -0.91034 -0.85879 -0.84179 -0.83970 -0.81911 -0.79587 -0.77111 -0.71325 -0.69227 -0.68933 -0.66580 -0.63910 -0.60005 -0.58957 -0.56887 -0.54201 -0.52816 -0.50188 -0.49032 -0.46548 -0.46001 -0.45901 -0.45309 -0.42951 -0.42931 -0.41913 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-0.35380 -0.35133 -0.08045 -0.04069 0.57530 0.00648 -1.38482 -0.19586 -0.25312 -0.13792 0.33004 0.01472 -0.20525 0.03245 0.15688 -1.10807 1.51917 0.05518 -1.05257 0.55156 0.45465 0.04070 -0.27414 0.00223 -0.21629 -0.08292 -0.08137 -0.19812 0.00108 -0.19231 -0.16353 0.04326 -0.06642 -0.36058 0.43716 -0.00092 0.01541 0.00543 0.00448 -0.00128 0.00185 0.00496 -0.00012 -0.01885 -0.01639 -0.00856 -0.00965 -0.00964 -0.00608 -0.05243 0.02304 -0.05469 -0.12889 0.11341 0.01581 -0.00589 0.00297 0.01687 0.00298 -0.00730 0.02183 0.01208 0.05741 -0.01498 -0.00335 -0.00156 0.00202 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97490 1.00976 1.08997 0.93468 1.80132 1.78321 1.80279 0.22716 0.22882 0.22771 0.90729 0.67465 0.91955 0.92216 0.59120 0.97449 0.74384 1.22400 0.97487 1.00979 1.09313 0.92291 1.80239 1.78247 1.80244 0.22709 0.22890 0.22773 0.92175 0.66534 0.91512 0.92182 0.57261 0.96871 0.74384 1.22400 0.97486 1.00986 1.09394 0.92152 1.78160 1.80305 1.80261 0.22891 0.22697 0.22768 0.65506 0.93084 0.91776 0.54990 0.93334 0.96798 1.13237 0.85931 0.95528 0.87580 1.12434 1.02864 1.27246 0.31149 0.18565 0.45461 1.13237 0.85931 0.95542 0.87430 1.13525 1.01829 1.27233 0.30272 0.19429 0.45432 1.15906 0.83119 0.82105 0.73554 0.95974 1.01031 1.17249 0.07309 0.19665 0.45406 1.15962 0.83044 0.87527 0.72926 1.07414 0.95573 0.94324 0.23068 0.02895 0.34832 1.15965 0.83041 0.87649 0.73854 0.90186 1.12160 0.93995 -0.06555 0.30687 0.34030 1.15971 0.83032 0.88881 0.73611 1.07107 0.95484 0.91857 0.16876 -0.02758 0.29252 1.17433 0.81407 0.76351 0.26679 0.82725 0.93299 0.82842 -0.10257 -0.33629 0.18832 1.17442 0.81390 0.73448 0.75202 0.93330 0.74653 0.87260 0.18398 -0.05755 0.26679 1.17430 0.81397 0.75134 0.53844 0.92950 0.92457 0.78647 -0.04032 0.12281 0.22225 1.17438 0.81432 0.78471 0.21349 0.87144 0.88078 0.79395 0.04429 0.13871 0.18172 1.17443 0.81391 0.73763 0.70373 0.93487 0.77573 0.84113 -0.05186 -0.07922 0.24626 1.17435 0.81406 0.75264 0.50913 0.91819 0.92185 0.78734 0.05273 0.07123 0.21167 1.17441 0.81398 0.73823 0.68031 0.77428 0.92553 0.85829 -0.06627 -0.01000 0.24625 1.17440 0.81426 0.78766 0.24934 0.83575 0.88708 0.79433 0.11487 0.12198 0.18827 1.17440 0.81424 0.78961 0.23389 0.89970 0.82495 0.79297 0.20532 0.00415 0.18622 1.17438 0.81429 0.75371 0.67414 0.98752 0.66151 0.97848 0.20490 0.05631 0.19781 1.17437 0.81429 0.75302 0.67965 0.75244 0.89694 0.97821 0.08678 0.17687 0.19424 0.48009 0.17632 0.49797 0.15694 0.50581 0.21003 0.51020 0.25045 0.51018 0.25029 0.51261 0.24707 0.51024 0.25117 0.51217 0.24410 0.51016 0.25096 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 Cl Cl Cl O O N N N N C C C C C C C C C C C H H H H H H H H H -0.037491 -0.004911 0.006275 -0.199934 -0.198601 -0.413174 -0.175656 -0.150125 0.006854 0.643192 -0.420465 -0.223337 0.102199 -0.096604 -0.213190 -0.135002 0.032046 0.074539 -0.503037 -0.506828 0.343594 0.345091 0.284155 0.239354 0.239525 0.240318 0.238598 0.243735 0.238883 0.00000 3.76456899e-01 1.04883720e+00 -6.41613980e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9569 2.6659 -0.1631 2.8371 -156.1075 -123.2341 -136.4574 -11.3446 0.4795 -1.2518 -17.5078 15.3655 2.1423 -11.3446 0.4795 -1.2518 -201.7966 -44.1490 -5.5542 -96.6196 111.5528 -9.3596 -85.4153 -9.4395 -0.7327 3.5602 -9195.5681 -3014.6405 -170.3830 -228.8744 -79.7358 -21.2927 85.4205 -96.0301 108.7324 -1915.3788 -1516.7689 -578.3815 21.5490 -24.5506 13.9944 0 -2172.9415239 6.817E-9 4.617E-5 -13.0166564,11.4238971,1.5927593,-8.4344289,0.3565217,-0.9306809 C01 [X(C11H9Cl3N4O2)] 0.3764569 1.0488372 -0.0641614 @ -0.000007020 0.000007045 -0.000001749 0.000015968 -0.000075532 0.000001813 0.000112823 -0.000025615 0.000001370 0.000037836 0.000034724 0.000022216 0.000034886 0.000018617 0.000054223 0.000015978 -0.000001536 -0.000094339 -0.000008950 -0.000068698 -0.000075016 -0.000029006 0.000070426 -0.000033474 -0.000067638 -0.000028291 0.000024561 -0.000024505 -0.000054137 0.000034783 0.000014965 0.000010547 -0.000008548 0.000039388 0.000002733 -0.000038261 0.000020440 0.000025273 0.000210017 0.000001490 0.000117778 -0.000026683 0.000023781 -0.000009659 -0.000003330 -0.000167487 0.000015224 0.000002868 -0.000009449 -0.000016666 -0.000102986 0.000040279 -0.000002617 0.000016888 -0.000068117 -0.000015525 0.000010632 -0.000050736 -0.000050096 -0.000036390 0.000016659 -0.000006471 0.000005660 -0.000011290 0.000008926 0.000025347 -0.000010188 -0.000005155 0.000000846 0.000012190 0.000002973 0.000013436 0.000013097 0.000005859 -0.000008170 0.000025429 -0.000007949 0.000005925 0.000021462 0.000016167 0.000012640 0.000005744 0.000029851 -0.000014909 0.000001971 0.000001801 0.000000628 326.5022999999998 AuxInfo=1/0/N:19,20,15,12,16,14,11,10,13,17,18,3,2,1,6,8,7,9,4,5/E:(1,2)(10,11)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2/rA:29ClClClOONN2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;;;s6;s1s10;s10;s6s7s8;s2s12;s11;s3s14s15;s4s8s9;s5s7s9;s4;s5;s6;s12;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000026352 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H9Cl3N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.5022999999998 0 1 AuxInfo=1/0/N:19,20,15,12,16,14,11,10,13,17,18,3,2,1,6,8,7,9,4,5/E:(1,2)(10,11)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2/rA:29ClClClOONN2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;;;s6;s1s10;s10;s6s7s8;s2s12;s11;s3s14s15;s4s8s9;s5s7s9;s4;s5;s6;s12;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-819.inp" -scrdir="/scratch/" chk=000026352-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 000026352 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 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000240 0.000054 0.052920 0.012573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.507967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1854.0631297698 242 552 242 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 326.5022999999998 AuxInfo=1/0/N:19,20,15,12,16,14,11,10,13,17,18,3,2,1,6,8,7,9,4,5/E:(1,2)(10,11)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2/rA:29ClClClOONN2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;;;s6;s1s10;s10;s6s7s8;s2s12;s11;s3s14s15;s4s8s9;s5s7s9;s4;s5;s6;s12;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.424940 0.000000 5.536468 3.299782 0.000000 7.002595 9.057680 10.640682 0.000000 7.750280 5.987781 8.688906 4.595292 0.000000 3.025539 5.249071 6.066188 4.667398 4.744143 0.000000 5.395928 5.000988 7.029140 4.088354 2.354523 2.394792 0.000000 4.825682 7.031167 8.328633 2.354325 4.087251 2.313794 2.430059 0.000000 7.040547 7.341130 9.457345 2.298176 2.297314 4.128254 2.436957 2.436360 0.000000 2.814365 4.099126 4.661598 6.022405 5.261531 1.406285 3.003904 3.683150 5.187878 0.000000 1.827705 4.597250 4.082026 7.066623 6.686157 2.440360 4.415362 4.718705 6.505198 1.424653 0.000000 4.120970 2.761017 4.128712 6.643553 4.775533 2.491238 2.903124 4.439586 5.328651 1.420302 2.429577 0.000000 4.361278 5.656256 7.081544 3.567578 3.560764 1.383963 1.366029 1.374934 2.746085 2.533504 3.776554 3.093243 0.000000 4.615230 1.809988 2.819787 8.047825 5.885232 3.761624 4.246642 5.828465 6.683417 2.452825 2.787653 1.404474 4.493286 0.000000 2.780868 4.115520 2.774723 8.405240 7.527790 3.740825 5.405197 6.050983 7.661439 2.476414 1.401542 2.827706 4.998324 2.434595 0.000000 4.101120 2.809607 1.805845 8.843594 7.184457 4.261187 5.339157 6.524880 7.741925 2.855989 2.427600 2.452015 5.292525 1.410418 1.411031 0.000000 6.187739 7.693250 9.374598 1.368126 3.513705 3.540275 2.720858 1.363850 1.364672 4.821934 5.979716 5.324775 2.301169 6.728233 7.263913 7.591132 0.000000 6.619456 6.030091 8.323914 3.508662 1.368159 3.594965 1.370900 2.719484 1.357367 4.363951 5.764314 4.222695 2.299343 5.513779 6.776095 6.672847 2.275512 0.000000 6.604837 9.741920 10.907305 1.481437 5.919419 4.843893 4.972780 2.712152 3.656992 6.250163 7.051860 7.136689 4.086479 8.512383 8.445161 9.103720 2.434187 4.709667 0.000000 7.797210 4.803345 7.765529 5.919724 1.481319 4.959470 2.712570 4.972424 3.656366 5.071595 6.450093 4.214615 4.078066 5.060072 7.042042 6.444261 4.713921 2.438535 7.147935 0.000000 2.470181 6.134469 6.550838 4.623591 5.566391 1.026330 3.267915 2.366410 4.592759 2.077680 2.576784 3.382010 2.020648 4.530438 3.976133 4.780488 3.723334 4.319406 4.479998 5.918134 0.000000 4.972809 2.898852 5.002770 6.162571 3.737223 2.718239 2.148982 4.161180 4.566198 2.158981 3.414077 1.091264 2.792207 2.183080 3.918864 3.447301 4.801143 3.345032 6.862901 3.124156 3.729485 0.000000 2.900124 4.985151 2.898757 9.225418 8.603438 4.610572 6.442890 6.883424 8.639936 3.462914 2.170704 3.920317 5.932159 3.428223 1.092622 2.175944 8.150367 7.811787 9.132550 8.134640 4.663021 5.011445 0.000000 6.122364 9.569667 10.561455 2.134010 6.171759 4.581639 4.998064 2.692358 4.013277 5.958750 6.663085 6.924060 3.996788 8.264922 8.051327 8.773424 2.746480 4.913874 1.102671 7.307004 4.126556 6.742888 8.692121 0.000000 6.107301 9.573295 10.559851 2.134261 6.171359 4.574024 4.995374 2.685772 4.012917 5.953289 6.654571 6.923345 3.991773 8.264876 8.044891 8.770796 2.743917 4.912743 1.102617 7.305506 4.115384 6.744872 8.684046 1.799313 0.000000 7.625482 10.795079 12.006102 2.046525 6.641652 5.942306 5.950732 3.780765 4.344374 7.348575 8.140159 8.217385 5.148883 9.598915 9.535872 10.202438 3.293113 5.531348 1.098806 7.956709 5.564988 7.905274 10.206419 1.816551 1.816689 0.000000 7.432444 4.276414 7.196026 6.180635 2.135339 4.721217 2.704907 5.010883 4.019611 4.692717 6.022964 3.765296 4.001961 4.535260 6.543055 5.906936 4.927252 2.759668 7.316691 1.103131 5.697984 2.723228 7.626466 7.309359 7.527704 8.176763 0.000000 8.889232 5.406170 8.534841 6.641498 2.046428 6.056918 3.781063 5.949996 4.343365 6.146734 7.509050 5.216300 5.140550 5.932005 8.032488 7.337097 5.536039 3.295642 7.956350 1.098739 7.010166 4.136372 9.122922 8.168966 8.165062 8.687699 1.813560 0.000000 7.400878 4.276576 7.180920 6.171199 2.136085 4.695396 2.684930 4.992617 4.012512 4.667250 5.995019 3.747132 3.980417 4.520883 6.517856 5.887889 4.914990 2.749636 7.304791 1.103059 5.671442 2.711833 7.599920 7.515222 7.295668 8.166224 1.803961 1.813873 0.000000 C11H9Cl3N4O2 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 0 326.5022999999998 AuxInfo=1/0/N:19,20,15,12,16,14,11,10,13,17,18,3,2,1,6,8,7,9,4,5/E:(1,2)(10,11)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,18.2/rA:29ClClClOONN2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;;;s6;s1s10;s10;s6s7s8;s2s12;s11;s3s14s15;s4s8s9;s5s7s9;s4;s5;s6;s12;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3764566 0.1417823 0.1031321 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= 11325 NPrTT= 56389 LenC2= 9232 LenP2D= 28571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.62D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 225 226 227 227 229 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2172.64463130648 -2172.67760324205 -0.032971935571 -2172.92584270446 -0.248239462406 -2172.92061208283 0.005230621634 -2172.93402920994 -0.013417127110 -2172.94137103134 -0.007341821401 -2172.94145885722 -0.000087825888 -2172.94147978797 -0.000020930749 -2172.94151418742 -0.000034399449 -2172.94151384523 0.000000342188 -2172.94151448239 -0.000000637154 -2172.94151462732 -0.000000144927 -2172.94151465937 -0.000000032052 -2172.94151466071 -0.000000001342 -2172.94151466082 -0.000000000112 -2172.94151466092 -0.000000000095 -2172.94151466087 0.000000000046 -2172.94151466 17 2.165610574966e+03 -8.836725563593e+03 2.644110344196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655318. IVT= 198080 IEndB= 198080 NGot= 4160749568 MDV= 3728268583 LenX= 3728268583 LenY= 3728209578 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= 29403 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439466191. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.48D-14 1.11D-09 XBig12= 6.72D+02 1.94D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.48D-14 1.11D-09 XBig12= 1.49D+02 2.00D+00. 87 vectors produced by pass 2 Test12= 1.48D-14 1.11D-09 XBig12= 1.25D+00 1.80D-01. 87 vectors produced by pass 3 Test12= 1.48D-14 1.11D-09 XBig12= 2.16D-03 6.43D-03. 80 vectors produced by pass 4 Test12= 1.48D-14 1.11D-09 XBig12= 6.84D-07 7.43D-05. 25 vectors produced by pass 5 Test12= 1.48D-14 1.11D-09 XBig12= 8.41D-11 1.12D-06. 2 vectors produced by pass 6 Test12= 1.48D-14 1.11D-09 XBig12= 1.09D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 455 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.026 18.074 230.149 -0.094 0.063 76.901 528.778 33.338 452.274 -0.137 0.331 116.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1592.900S 2017-04-28T21:47:41.000+02:00 -100.73941 -100.72545 -100.72474 -18.82185 -18.82016 -14.07403 -14.02845 -14.02640 -14.01788 -10.04857 -10.04699 -10.04505 -10.00114 -9.99972 -9.99745 -9.99630 -9.96215 -9.95969 -9.95583 -9.94172 -9.21830 -9.20432 -9.20363 -7.04400 -7.03056 -7.03039 -7.02998 -7.02979 -7.01618 -7.01565 -7.01556 -7.01498 -1.02467 -1.00999 -0.95999 -0.91034 -0.85879 -0.84179 -0.83970 -0.81911 -0.79587 -0.77110 -0.71325 -0.69227 -0.68933 -0.66580 -0.63910 -0.60005 -0.58957 -0.56887 -0.54201 -0.52816 -0.50188 -0.49032 -0.46548 -0.46001 -0.45900 -0.45309 -0.42951 -0.42931 -0.41913 -0.41804 -0.40382 -0.39808 -0.39203 -0.38528 -0.36992 -0.36563 -0.34486 -0.34391 -0.33543 -0.31807 -0.31396 -0.31215 -0.30754 -0.30372 -0.29721 -0.27933 -0.27568 -0.25565 -0.25099 -0.24796 -0.24495 -0.23260 -0.21743 -0.08981 -0.07721 -0.06923 -0.06709 -0.04426 -0.04151 0.00296 0.02475 0.03935 0.05313 0.06491 0.07034 0.07745 0.08582 0.10901 0.13294 0.13743 0.14355 0.14781 0.15932 0.16205 0.16579 0.16919 0.17390 0.18978 0.19279 0.19681 0.20554 0.21520 0.22192 0.22790 0.23434 0.23844 0.25397 0.25581 0.26701 0.27844 0.28585 0.29090 0.29496 0.29679 0.30238 0.31531 0.32488 0.33202 0.33786 0.35051 0.35366 0.35668 0.35980 0.36440 0.36817 0.36941 0.37505 0.37946 0.38999 0.40509 0.41044 0.42121 0.42500 0.46248 0.47200 0.48410 0.48785 0.49912 0.52258 0.53669 0.54091 0.54976 0.56796 0.57774 0.58677 0.60923 0.62404 0.63089 0.63443 0.65449 0.66641 0.67542 0.68895 0.69690 0.69926 0.70117 0.71036 0.72591 0.73088 0.73895 0.74958 0.76368 0.78835 0.80510 0.81458 0.83900 0.84460 0.84937 0.85569 0.86781 0.87747 0.90870 0.91451 0.94056 0.97211 1.00079 1.01991 1.03898 1.04179 1.05326 1.05603 1.07825 1.08803 1.11618 1.13780 1.14845 1.17079 1.18131 1.20927 1.28979 1.30906 1.32283 1.39068 1.40742 1.47119 1.50308 1.70582 1.71656 5.83699 5.83814 5.84649 5.87391 5.87538 5.88186 5.89672 5.90500 5.94355 8.72777 8.83339 8.89333 22.21970 22.38807 22.41553 22.41606 22.49604 22.49915 22.50910 22.55737 22.61921 22.65802 22.75691 31.44735 31.48133 31.51892 31.53624 41.50480 41.50516 217.62197 217.74084 217.80839 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 Cl Cl Cl O O N N N N C C C C C C C C C C C H H H H H H H H H -0.037459 -0.004930 0.006217 -0.199920 -0.198598 -0.413240 -0.175763 -0.150155 0.006766 0.643234 -0.420517 -0.223288 0.102412 -0.096559 -0.213257 -0.134954 0.032030 0.074529 -0.502997 -0.506763 0.343594 0.345095 0.284164 0.239358 0.239518 0.240320 0.238582 0.243720 0.238862 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 Cl Cl Cl O O N N N N C C C C C C C C C C C -0.037459 -0.004930 0.006217 -0.199920 -0.198598 -0.069646 -0.175763 -0.150155 0.006766 0.643234 -0.420517 0.121806 0.102412 -0.096559 0.070907 -0.134954 0.032030 0.074529 0.216199 0.214402 0.00000 3.30812689e-01 -1.06627498e+00 1.78102151e-04 3.04025851e+02 1.80735955e+01 2.30149358e+02 -9.42064947e-02 6.34362868e-02 7.69006585e+01 -5.2892 -0.0023 -0.0014 0.0012 2.5305 2.9380 21.6063 36.6878 56.0877 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5429 36.6803 56.0830 76.8762 80.6097 128.3209 134.8592 141.7966 145.9749 151.1566 155.2003 180.2301 196.7033 203.5485 210.3756 239.6107 246.0261 256.7842 305.4588 317.9891 364.8004 378.2325 443.2757 448.1429 466.3667 516.5155 529.3725 573.9734 607.9182 624.1478 655.9764 671.7753 698.0206 707.6830 722.2322 748.3159 749.4089 793.8631 853.9381 862.1491 895.7550 909.2815 928.6944 962.9363 1019.0461 1043.0796 1078.1367 1109.8220 1113.8481 1114.7113 1145.8076 1159.0256 1223.5445 1234.5549 1258.0678 1284.0365 1350.4759 1360.6912 1377.5097 1392.9015 1421.3267 1449.6752 1453.5371 1455.9116 1458.7095 1460.1898 1462.8552 1469.6333 1518.2311 1536.3715 1576.2223 1607.3030 3001.9225 3005.7382 3105.4960 3109.6740 3149.4916 3150.4921 3174.7525 3182.6577 3484.6950 6.6911 11.6587 8.0097 10.9656 3.2753 1.4476 5.9564 5.9324 5.8970 2.4804 1.1843 24.2867 6.7712 4.7478 6.1739 7.0736 8.7978 6.6553 7.8439 10.0426 9.3223 4.9253 11.7516 3.3244 6.4072 8.7645 10.1125 7.2456 8.8974 6.0654 7.3949 2.9380 8.7440 5.1029 7.9633 8.0089 1.7470 6.8960 1.4152 9.0599 13.6795 7.5242 1.3653 9.7834 6.8439 3.6975 7.3647 1.2514 1.2527 1.8956 1.4784 1.5844 2.4083 1.7465 6.3564 4.7835 4.7201 3.4608 8.5474 2.5392 2.2949 1.6752 1.0509 1.0566 1.5570 1.2119 1.0698 4.2769 4.9393 7.7372 4.0329 5.8146 1.0299 1.0294 1.1050 1.1047 1.1039 1.1048 1.0923 1.0933 1.0752 0.0018 0.0092 0.0148 0.0382 0.0125 0.0140 0.0638 0.0703 0.0740 0.0334 0.0168 0.4648 0.1544 0.1159 0.1610 0.2393 0.3138 0.2586 0.4312 0.5983 0.7309 0.4151 1.3605 0.3934 0.8211 1.3777 1.6697 1.4064 1.9373 1.3921 1.8748 0.7812 2.5101 1.5057 2.4474 2.6424 0.5781 2.5606 0.6080 3.9677 6.4670 3.6653 0.6938 5.3449 4.1874 2.3703 5.0437 0.9081 0.9157 1.3878 1.1436 1.2540 2.1242 1.5683 5.9275 4.6468 5.0720 3.7752 9.5560 2.9027 2.7315 2.0742 1.3082 1.3195 1.9520 1.5224 1.3489 5.4425 6.7080 10.7603 5.9034 8.8505 5.4683 5.4794 6.2790 6.2942 6.4518 6.4609 6.4867 6.5246 7.6927 0.0000 0.4549 0.6610 2.4843 10.5924 0.0924 0.1480 1.1114 4.0525 0.0134 0.0105 0.1908 1.9002 0.0703 0.1562 5.6759 2.8519 0.6677 4.1845 3.4198 0.0007 2.4459 22.2355 15.1664 10.0799 48.5054 1.6790 2.6341 0.8013 6.8887 19.9861 19.2215 0.3842 0.2665 12.4118 16.0118 37.0297 50.3246 14.5811 5.9063 0.5040 10.0979 30.9513 0.6276 57.7625 47.6996 163.0180 0.0681 0.0813 26.3885 43.3880 2.6985 6.0259 13.9793 21.3520 265.5197 339.7105 553.2132 25.9393 99.3750 238.5284 292.2945 14.5575 20.0511 214.7892 318.0486 14.5332 463.6948 330.4333 396.8273 260.6550 228.4713 27.4859 36.8428 25.8198 25.7649 27.1713 25.4291 55.5423 0.3956 72.5477 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 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