Gaussian 09 GINC-KIMIK2106 CBGUSER 000016761 EM64L-G09RevD.01 22-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 247.03979999999984 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,7,15,16,14,1,2,3,6,5,4/E:(2,3)(4,5)(8,9)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:24ClClNN2N2N2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s3;;s7;s7;s8s9;s8s10;s8;s3s4s5;s1s5s6;s2s4s6;s9;s10;s11;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25276.inp" -scrdir="/scratch/" chk=000016761.chk nprocshared=8 mem=21GB #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 000016761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 15 16 7 14 21 14 16 14 15 15 16 9 10 11 12 13 11 17 12 18 19 20 22 23 24 1.708 1.7081 1.4104 1.4083 1.0156 1.3443 1.3429 1.3443 1.3428 1.3427 1.3427 1.3949 1.395 1.3948 1.395 1.4913 1.3949 1.0849 1.395 1.0869 1.0869 1.0868 1.0954 1.0954 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 14 14 15 3 3 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 8 8 8 22 22 23 3 3 4 1 1 5 2 2 4 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 14 21 21 16 15 16 9 10 10 12 13 13 11 17 17 12 18 18 9 19 19 10 20 20 22 23 24 23 24 24 4 5 5 5 6 6 4 6 6 132.6389 114.3271 112.5828 113.4874 113.493 113.3751 120.0003 120.0028 119.9969 120.0044 119.9959 119.9997 120.0077 122.4705 117.468 119.9949 120.715 119.29 119.9964 120.6585 119.3417 119.9997 120.6857 119.3145 111.1513 111.1531 110.0703 106.9809 108.6942 108.6893 116.8047 116.8109 126.3844 116.6889 116.6838 126.6273 116.686 116.6811 126.6329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 21 21 7 7 21 21 16 16 14 14 15 15 14 14 16 16 15 15 3 3 10 10 3 3 9 9 12 12 13 13 11 11 13 13 11 11 11 12 12 12 7 7 17 17 7 7 18 18 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 14 14 14 14 14 14 16 16 14 14 15 15 15 15 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 12 9 10 9 10 4 5 4 5 3 5 2 6 3 4 1 6 1 5 2 4 11 17 11 17 12 18 12 18 9 19 9 19 10 20 10 20 22 23 24 22 23 24 8 19 8 19 8 20 8 20 29.9479 -150.06 -158.4914 21.5007 0.0438 -179.9452 -171.6284 8.3825 179.9961 -0.016 -179.9899 0.0171 -179.9949 0.0173 179.9756 -0.02 -179.9748 0.0208 179.9877 -0.0193 -179.9984 2.7364 0.0095 -177.2557 -179.9965 0.0361 -0.0044 -179.9718 0.0079 179.3246 179.9579 -0.7254 -0.0028 -179.9045 -179.9527 0.1455 -149.5089 -30.4651 90.0105 30.4411 149.4849 -90.0395 -0.0112 -179.337 177.3885 -1.9373 0.001 179.9041 179.9689 -0.128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 7260 NPrTT= 36404 LenC2= 6191 LenP2D= 20223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.55D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00435 0.00880 0.01564 0.01630 0.01706 0.01977 0.02137 0.02155 0.02155 0.02157 0.02163 0.02176 0.02205 0.02418 0.02431 0.02450 0.02470 0.04542 0.06914 0.07158 0.07281 0.15107 0.15650 0.16000 0.16000 0.16001 0.16002 0.16008 0.16096 0.17379 0.21784 0.22711 0.23257 0.24091 0.24948 0.24990 0.24997 0.25005 0.25079 0.25259 0.28347 0.33911 0.34199 0.34249 0.34479 0.34932 0.35000 0.35149 0.35183 0.35293 0.37733 0.42195 0.42668 0.43859 0.45069 0.45802 0.46386 0.46493 0.48097 0.50642 0.51652 0.53515 0.54404 0.56582 0.58226 0.60035 RFO step: Lambda=-9.32367636D-08. 1 2 0.00145163 0.00000093 0.00000058 0.00000023 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 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 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 3.40556 3.40832 2.69611 2.57829 1.93747 2.60638 2.54163 2.63044 2.52725 2.57911 2.56178 2.68027 2.68393 2.68004 2.68211 2.86826 2.66494 2.06108 2.65955 2.07449 2.07222 2.07165 2.08660 2.08641 2.09298 2.29588 2.02889 1.95841 1.99404 1.99900 1.96275 2.16592 2.03135 2.08590 2.05284 2.11668 2.11351 2.08055 2.08950 2.11314 2.09908 2.09509 2.08901 2.13281 2.08111 2.06927 2.11518 2.08705 2.08096 1.94754 1.94660 1.93807 1.88541 1.87186 1.87076 2.12758 1.99974 2.15586 2.03895 2.02111 2.22312 2.02648 2.02512 2.23159 -0.00679 3.13971 3.13395 -0.00274 -0.00279 3.13884 3.13963 -0.00192 3.14103 -0.00061 3.14047 -0.00065 -3.14031 0.00132 3.13965 -0.00096 -3.14071 -0.00010 -3.14014 0.00099 -3.13762 0.00012 -0.00108 3.13667 3.13837 0.00144 0.00145 -3.13548 0.00650 -3.13461 -3.11632 0.02576 -0.00607 3.13451 3.11679 -0.02582 -2.63979 -0.52933 1.55602 0.52122 2.63169 -1.56614 -0.00300 3.13811 -3.14069 0.00041 0.00224 -3.13834 3.13918 -0.00140 0.00001 0.00001 -0.00008 0.00000 -0.00001 0.00005 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00004 -0.00003 -0.00003 0.00002 -0.00007 0.00005 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00007 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00018 0.00018 -0.00003 0.00000 -0.00001 -0.00006 -0.00005 0.00005 -0.00008 0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00007 0.00005 0.00002 -0.00003 -0.00005 -0.00008 0.00005 0.00003 0.00004 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00003 -0.00003 -0.00003 0.00000 0.00001 -0.00004 0.00005 -0.00001 0.00001 -0.00006 0.00005 -0.00001 -0.00001 0.00002 -0.00009 -0.00004 -0.00024 -0.00019 0.00006 -0.00028 0.00020 -0.00013 -0.00016 0.00021 0.00023 -0.00020 0.00024 -0.00010 0.00030 -0.00005 -0.00028 0.00006 -0.00035 0.00008 -0.00001 0.00006 -0.00006 0.00001 0.00000 0.00002 0.00004 0.00006 0.00004 0.00002 0.00005 0.00003 -0.00005 -0.00005 -0.00006 -0.00006 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00003 -0.00006 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00019 -0.00021 -0.00009 0.00002 -0.00001 0.00018 0.00002 -0.00006 0.00015 -0.00011 0.00008 0.00000 0.00004 -0.00002 0.00001 -0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00012 0.00005 0.00008 -0.00009 -0.00004 0.00011 -0.00008 0.00008 0.00001 -0.00001 -0.00004 0.00005 -0.00003 -0.00005 0.00007 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00024 0.00014 0.00010 -0.00006 0.00010 -0.00005 0.00002 0.00001 -0.00003 0.00226 0.00193 0.00148 0.00116 0.00000 0.00005 0.00075 0.00080 0.00004 -0.00001 -0.00018 0.00008 0.00002 0.00007 0.00047 -0.00022 -0.00041 0.00027 0.00007 -0.00020 -0.00020 -0.00019 0.00013 0.00015 0.00011 0.00035 -0.00020 0.00004 0.00005 0.00000 0.00004 -0.00001 -0.00012 -0.00006 -0.00011 -0.00006 -0.00023 -0.00020 -0.00022 -0.00023 -0.00020 -0.00023 -0.00006 -0.00001 -0.00007 -0.00002 0.00020 0.00014 -0.00005 -0.00010 -0.00001 -0.00003 -0.00011 0.00002 -0.00001 0.00012 -0.00004 -0.00001 0.00006 -0.00007 0.00004 -0.00004 0.00001 -0.00006 -0.00001 -0.00007 -0.00005 0.00000 -0.00005 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00011 -0.00002 0.00013 -0.00007 -0.00007 0.00006 -0.00016 0.00013 0.00004 0.00003 -0.00005 0.00002 -0.00003 -0.00004 0.00007 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00028 0.00019 0.00009 -0.00005 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00216 0.00189 0.00124 0.00097 0.00006 -0.00023 0.00095 0.00067 -0.00012 0.00020 0.00004 -0.00012 0.00027 -0.00003 0.00077 -0.00026 -0.00070 0.00033 -0.00028 -0.00012 -0.00021 -0.00013 0.00008 0.00016 0.00011 0.00037 -0.00016 0.00011 0.00009 0.00002 0.00009 0.00002 -0.00017 -0.00011 -0.00017 -0.00012 -0.00021 -0.00018 -0.00020 -0.00020 -0.00018 -0.00019 -0.00004 0.00002 -0.00013 -0.00006 0.00021 0.00015 -0.00006 -0.00011 3.40555 3.40829 2.69600 2.57831 1.93745 2.60650 2.54160 2.63042 2.52731 2.57904 2.56182 2.68023 2.68394 2.67998 2.68210 2.86819 2.66489 2.06108 2.65950 2.07448 2.07222 2.07163 2.08657 2.08638 2.09296 2.29577 2.02887 1.95854 1.99397 1.99893 1.96282 2.16576 2.03148 2.08594 2.05287 2.11663 2.11353 2.08052 2.08946 2.11320 2.09906 2.09510 2.08902 2.13282 2.08109 2.06928 2.11515 2.08706 2.08097 1.94756 1.94661 1.93803 1.88541 1.87186 1.87077 2.12730 1.99993 2.15595 2.03890 2.02116 2.22312 2.02648 2.02512 2.23158 -0.00463 -3.14159 3.13519 -0.00178 -0.00273 3.13862 3.14059 -0.00125 3.14092 -0.00041 3.14052 -0.00077 -3.14005 0.00130 3.14042 -0.00122 -3.14141 0.00023 -3.14042 0.00087 -3.13783 0.00000 -0.00100 3.13683 3.13848 0.00181 0.00129 -3.13538 0.00658 -3.13459 -3.11623 0.02578 -0.00623 3.13440 3.11661 -0.02594 -2.64000 -0.52951 1.55582 0.52102 2.63151 -1.56634 -0.00304 3.13813 -3.14082 0.00035 0.00244 -3.13819 3.13912 -0.00151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000021 0.007094 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.288484e-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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 15 16 7 14 21 14 16 14 15 15 16 9 10 11 12 13 11 17 12 18 19 20 22 23 24 1.8021 1.8036 1.4267 1.3644 1.0253 1.3792 1.345 1.392 1.3374 1.3648 1.3556 1.4183 1.4203 1.4182 1.4193 1.5178 1.4102 1.0907 1.4074 1.0978 1.0966 1.0963 1.1042 1.1041 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 14 14 14 15 3 3 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 8 8 8 22 22 23 3 3 4 1 1 5 2 2 4 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 14 21 21 16 15 16 9 10 10 12 13 13 11 17 17 12 18 18 9 19 19 10 20 20 22 23 24 23 24 24 4 5 5 5 6 6 4 6 6 131.5441 116.247 112.2089 114.2503 114.5342 112.4575 124.0983 116.3876 119.5135 117.6189 121.2769 121.0952 119.2065 119.7193 121.0738 120.2683 120.0396 119.6916 122.2011 119.2386 118.5603 121.1906 119.579 119.2304 111.586 111.5317 111.043 108.0258 107.2496 107.1869 121.9012 114.5769 123.5219 116.8233 115.8013 127.3754 116.1086 116.0308 127.8606 -DE/DX = 0.0|-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 = -0.0001|-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 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 14 14 21 21 7 7 21 21 16 16 14 14 15 15 14 14 16 16 15 15 3 3 10 10 3 3 9 9 12 12 13 13 11 11 13 13 11 11 11 12 12 12 7 7 17 17 7 7 18 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 7 7 7 7 14 14 14 14 14 14 16 16 14 14 15 15 15 15 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 9 10 9 10 4 5 4 5 3 5 2 6 3 4 1 6 1 5 2 4 11 17 11 17 12 18 12 18 9 19 9 19 10 20 10 20 22 23 24 22 23 24 8 19 8 19 8 20 8 -0.389 -180.108 179.5618 -0.1571 -0.1599 179.8425 179.8878 -0.1099 179.9679 -0.0347 179.9359 -0.0374 -179.9265 0.0759 179.8884 -0.0549 -179.9496 -0.0058 -179.9165 0.0569 -179.7727 0.0071 -0.062 179.7178 179.8154 0.0826 0.0828 -179.6499 0.3723 -179.5997 -178.5521 1.476 -0.3477 179.5941 178.5787 -1.4794 -151.249 -30.3283 89.1536 29.8639 150.7847 -89.7334 -0.1718 179.8004 -179.9485 0.0237 0.1282 -179.8139 179.8619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.03979999999984 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22400 0.97488 1.00904 1.10300 0.89132 1.78906 1.79834 1.80100 0.22752 0.22683 0.22731 0.75888 0.87679 0.90256 0.62153 0.80976 0.92280 0.74384 1.22400 0.97490 1.00895 1.10330 0.89021 1.80472 1.78291 1.80079 0.22631 0.22804 0.22732 0.95836 0.68020 0.89983 0.93637 0.50207 0.91873 1.15910 0.83118 0.82145 0.74494 0.96006 0.99772 1.17006 0.08935 0.18729 0.46957 1.15967 0.83032 0.88868 0.70081 1.08581 0.98129 0.90112 0.14874 -0.00274 0.29132 1.15965 0.83038 0.88524 0.70466 0.91563 1.14516 0.90860 -0.13967 0.28730 0.28855 1.15969 0.83035 0.88951 0.69297 1.10133 0.95737 0.90142 0.15182 -0.08028 0.28075 1.17432 0.81411 0.76528 0.27848 0.82044 0.93485 0.85208 -0.09160 -0.13351 0.11027 1.17436 0.81402 0.76061 0.34704 0.91341 0.90065 0.79013 -0.12424 -0.18628 0.13014 1.17432 0.81402 0.75546 0.51481 0.94810 0.90090 0.79396 0.09087 0.09576 0.22418 1.17431 0.81406 0.74925 0.53054 0.92384 0.91731 0.80734 0.09476 0.19900 0.22795 1.17435 0.81400 0.75203 0.54648 0.92037 0.91859 0.79530 0.07198 0.20555 0.22338 1.17435 0.81404 0.75256 0.52867 0.92470 0.90815 0.80187 0.14512 0.11179 0.22753 1.17415 0.81430 0.72549 0.71623 0.89145 0.93248 0.93277 0.15487 0.23570 0.23357 1.17434 0.81430 0.78594 0.21436 0.87637 0.88733 0.80346 0.01836 0.16151 0.18374 1.17431 0.81421 0.78181 0.45588 0.88132 0.89575 0.80839 0.09176 0.17684 0.21788 1.17432 0.81420 0.78395 0.44966 0.90946 0.87124 0.80460 0.25336 -0.00023 0.21495 0.51452 0.21157 0.51929 0.24225 0.51986 0.23661 0.51976 0.23730 0.49572 0.17825 0.51384 0.26146 0.51381 0.25819 0.51186 0.24976 -4.0843 -1.3898 -0.1261 4.3161 -107.6678 -102.7955 -106.1748 -0.8690 -0.9883 -3.8916 -2.1218 2.7506 -0.6288 -0.8690 -0.9883 -3.8916 -234.6802 -34.5120 -4.1957 -64.2216 -18.1770 3.1101 -33.0929 -8.8659 0.5890 6.7119 -6567.7902 -1403.2085 -177.7964 -70.9752 -37.9583 40.7429 -28.4601 3.4542 -14.5263 -1342.2460 -1129.1747 -272.7965 -37.3014 -3.5181 8.0512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03979999999984 AuxInfo=1/0/N:13,11,12,9,10,8,7,15,16,14,1,2,3,6,5,4/E:(2,3)(4,5)(8,9)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:24ClClNN2N2N2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s3;;s7;s7;s8s9;s8s10;s8;s3s4s5;s1s5s6;s2s4s6;s9;s10;s11;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.374182 0.000000 5.002080 5.081187 0.000000 4.511821 2.682724 2.398476 0.000000 2.685395 4.504744 2.319236 2.441387 0.000000 2.692858 2.690123 4.112274 2.425853 2.422230 0.000000 6.398469 5.560028 1.426722 3.041183 3.714205 5.206212 0.000000 9.244798 7.441704 4.282577 5.425624 6.565361 7.805703 2.858330 0.000000 7.087600 5.023290 2.513188 2.973106 4.493060 5.384160 1.418339 2.476219 0.000000 7.338466 6.980278 2.419481 4.435745 4.690588 6.484873 1.420273 2.462537 2.452262 0.000000 8.493323 6.114891 3.777061 4.334923 5.879601 6.759055 2.439762 1.418218 1.410227 2.806143 0.000000 8.702911 7.790022 3.722400 5.437104 6.033328 7.658213 2.452124 1.419309 2.828435 1.407372 2.427362 0.000000 10.758342 8.658354 5.799929 6.839430 8.081023 9.246915 4.375943 1.517820 3.866521 3.855432 2.559350 2.558006 0.000000 3.963325 3.949139 1.364370 1.379237 1.391968 2.749853 2.545381 5.325761 3.130475 3.746740 4.531927 4.977553 6.827635 0.000000 1.802144 3.927665 3.516061 2.709805 1.337362 1.364806 4.827818 7.621144 5.362523 5.931404 6.772741 7.229139 9.120002 2.296104 0.000000 3.921802 1.803606 3.566913 1.344974 2.701174 1.355634 4.373094 6.743835 4.274221 5.750891 5.594060 6.781257 8.129383 2.288026 2.261408 0.000000 6.680599 3.978602 2.768810 2.260554 4.263995 4.669229 2.176022 3.464395 1.090678 3.440211 2.183135 3.919104 4.741663 2.877545 4.892559 3.440835 0.000000 7.148512 7.585631 2.624457 4.937073 4.630915 6.709920 2.187072 3.451786 3.448703 1.097773 3.903885 2.171716 4.728753 3.980119 5.948244 6.176032 4.349844 0.000000 9.133045 6.092358 4.667172 4.758068 6.607886 7.158860 3.426944 2.175559 2.160981 3.902675 1.096572 3.424215 2.763045 5.223034 7.362274 5.896072 2.497592 5.000424 0.000000 9.474586 8.870947 4.584501 6.468919 6.846901 8.622645 3.440208 2.179988 3.924648 2.165486 3.426021 1.096270 2.766264 5.900013 8.096662 7.808165 5.015301 2.486469 4.337755 0.000000 4.877785 5.918746 1.025264 3.263299 2.352255 4.561263 2.092964 4.784554 3.397366 2.536019 4.532673 3.941051 6.274592 1.992524 3.681762 4.279314 3.775698 2.287497 5.503828 4.614852 0.000000 11.276258 9.526922 6.284204 7.571294 8.594411 9.941452 4.898524 2.180860 4.625924 4.113042 3.432644 2.725248 1.104183 7.415764 9.706158 8.886744 5.574423 4.811604 3.758029 2.524452 6.621309 0.000000 11.159227 8.580995 6.309139 7.029278 8.516754 9.450495 4.894783 2.180104 4.120661 4.610983 2.728930 3.430074 1.104079 7.203437 9.461909 8.256952 4.825316 5.559276 2.525147 3.758701 6.895319 1.786814 0.000000 11.187167 9.032768 6.269387 7.273327 8.525715 9.666258 4.871940 2.176627 4.357839 4.350517 3.087526 3.090090 1.107559 7.280152 9.553313 8.544692 5.189791 5.181898 3.195262 3.205048 6.734304 1.780786 1.779985 0.000000 0.7804825 0.1903007 0.1531455 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= 181 181 181 181 181 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7260 NPrTT= 36404 LenC2= 6141 LenP2D= 19965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.58D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1523.69875215136 -1522.86717107128 0.831581080080 -1523.95019096898 -1.083019897700 -1523.97084916758 -0.020658198605 -1524.00437142099 -0.033522253405 -1524.01009669791 -0.005725276927 -1524.01043691295 -0.000340215036 -1524.01051445666 -0.000077543709 -1524.01051940162 -0.000004944957 -1524.01061371032 -0.000094308701 -1524.01061384243 -0.000000132115 -1524.01061383447 0.000000007962 -1524.01061422389 -0.000000389416 -1524.01061423532 -0.000000011434 -1524.01061423673 -0.000000001412 -1524.01061423692 -0.000000000189 -1524.01061423694 -0.000000000019 -1524.01061423696 -0.000000000018 -1524.01061424 18 1.519703145003e+03 -5.985777038898e+03 1.745071194688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378966. IVT= 131878 IEndB= 131878 NGot= 2818572288 MDV= 2646787755 LenX= 2646787755 LenY= 2646750450 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60688754e+00 -5.46791598e-01 -4.96179856e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.036690825 -0.023055826 -0.002215341 0.002299636 0.043326948 0.004651283 0.031831863 -0.010793852 0.003696360 0.004787792 0.025181365 0.001410035 0.015194882 -0.016318704 -0.000712786 0.014100132 0.007743890 0.000593215 0.017972202 0.013266566 -0.001034902 -0.015449990 0.006923700 0.003934044 -0.002408021 0.017814797 -0.012357676 -0.001947236 -0.014031428 0.004489650 0.007023530 0.000762135 -0.002038275 0.002958958 -0.008273396 0.001051946 -0.007022468 0.003820467 0.003699174 -0.068140164 -0.017972444 -0.003561191 -0.021827105 0.001016025 0.000413078 -0.010192436 -0.019614173 -0.002042815 0.007087076 -0.000734905 0.002081282 0.003050202 -0.006065831 0.002803568 -0.002199152 0.005190783 -0.001495542 -0.004929450 -0.002434110 0.002232197 0.004903343 -0.008300945 -0.001133841 -0.004994788 -0.003139771 0.002636679 -0.001713990 0.005774219 -0.001692618 -0.007075641 -0.000085510 -0.005407526 0.068140164 0.014160239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1524.03116953162 -1524.03118506975 -0.000015538128 -1524.03118481440 0.000000255347 -1524.03118516793 -0.000000353528 -1524.03118519447 -0.000000026535 -1524.03118519891 -0.000000004444 -1524.03118519911 -0.000000000200 -1524.03118519919 -0.000000000075 -1524.03118519916 0.000000000022 -1524.03118520 9 1.518697917505e+03 -5.938039661295e+03 1.721765609551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378966. IVT= 131878 IEndB= 131878 NGot= 2818572288 MDV= 2646787755 LenX= 2646787755 LenY= 2646750450 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= 18528 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 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 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74386 1.22397 0.97517 1.00941 1.10174 0.90389 1.78906 1.79657 1.80133 0.22806 0.22745 0.22761 0.75221 0.84832 0.90282 0.67692 0.81383 0.94434 0.74386 1.22397 0.97520 1.00931 1.10216 0.90328 1.80410 1.78209 1.80078 0.22677 0.22871 0.22766 0.94560 0.66181 0.89569 0.94884 0.55556 0.93483 1.15910 0.83116 0.82522 0.73725 0.97244 1.00799 1.15161 0.08075 0.19397 0.43766 1.15969 0.83035 0.88544 0.71783 1.06662 0.97717 0.90907 0.12371 0.04541 0.29553 1.15971 0.83035 0.88596 0.72395 0.90951 1.12556 0.90865 -0.12774 0.29333 0.29914 1.15977 0.83030 0.89251 0.71782 1.09987 0.93001 0.90139 0.16881 -0.09474 0.27976 1.17437 0.81412 0.76313 0.31930 0.80504 0.94194 0.82931 -0.09197 -0.20298 0.19450 1.17443 0.81406 0.75884 0.38862 0.90503 0.90716 0.75756 -0.13147 -0.22266 0.19599 1.17435 0.81404 0.75292 0.55026 0.95321 0.90869 0.76499 0.07178 0.09936 0.23042 1.17435 0.81409 0.74818 0.55366 0.91744 0.91745 0.79097 0.10885 0.16149 0.25827 1.17440 0.81402 0.75147 0.56838 0.91452 0.93382 0.76130 0.04907 0.17420 0.24489 1.17440 0.81407 0.75279 0.54480 0.92279 0.91944 0.76868 0.13496 0.09585 0.23944 1.17419 0.81433 0.72335 0.73131 0.87496 0.93112 0.92677 0.15265 0.24386 0.23261 1.17438 0.81430 0.78522 0.23463 0.87354 0.86912 0.80379 0.01605 0.13501 0.18211 1.17442 0.81425 0.77417 0.50095 0.86046 0.87009 0.79571 0.10164 0.16046 0.21567 1.17442 0.81423 0.77640 0.49062 0.89616 0.83901 0.79075 0.24336 0.00243 0.20959 0.50682 0.18024 0.51508 0.25876 0.51526 0.24937 0.51561 0.24830 0.48714 0.16832 0.50981 0.26445 0.50966 0.26131 0.50633 0.25442 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 Cl Cl N N N N C C C C C C C C C C H H H H H H H H 0.033431 0.029783 -0.397138 -0.010823 -0.008417 0.114504 0.453242 0.452445 -0.320014 -0.444720 -0.386075 -0.367221 -0.805155 0.111841 -0.267823 -0.236979 0.312944 0.226160 0.235375 0.236091 0.344539 0.225738 0.229027 0.239246 0.00000 -2.12466341e+00 -6.42471517e-01 1.30656989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4004 -1.6330 0.3321 5.6516 -109.6509 -103.1808 -108.4653 -0.6458 0.6287 -0.8378 -2.5519 3.9182 -1.3663 -0.6458 0.6287 -0.8378 -289.0204 -33.3804 15.3967 -76.1996 -14.3534 8.7451 -35.5483 -8.7868 8.4744 7.6582 -6905.8077 -1499.5432 -168.8476 -40.7297 90.8876 51.0196 110.9175 76.5791 128.7431 -1404.7156 -1208.0722 -295.1585 33.7355 14.8012 8.7420 0 -1524.0311852 4.369E-9 2.681E-5 -1.8973001,2.913117,-1.0158169,-0.4801504,0.4674242,-0.6229173 C01 [X(C10H8Cl2N4)] -2.1246634 -0.6424715 0.130657 @ 0.000007396 -0.000011040 -0.000019101 -0.000002109 0.000012741 0.000014186 -0.000060821 0.000069219 -0.000031961 -0.000023021 0.000084346 0.000026801 0.000010377 -0.000020663 -0.000007699 -0.000006315 -0.000035837 0.000002411 0.000034832 -0.000024478 0.000017552 0.000010883 0.000015772 -0.000015444 0.000002524 0.000000130 0.000008777 -0.000035582 0.000000801 -0.000019949 -0.000011663 -0.000033513 0.000007526 0.000017488 -0.000015822 0.000012662 0.000018484 -0.000000848 0.000002910 0.000054705 -0.000083891 -0.000023372 0.000008052 0.000070214 0.000060272 -0.000038465 -0.000018724 -0.000040394 0.000009751 -0.000006694 -0.000008251 -0.000001296 0.000005590 0.000001011 -0.000001822 -0.000004865 0.000004104 0.000009059 0.000005428 -0.000000465 -0.000015820 0.000007685 0.000011942 0.000006508 0.000004045 -0.000010166 -0.000001832 -0.000018403 -0.000001859 0.000008689 -0.000001191 0.000008507 247.03979999999984 AuxInfo=1/0/N:13,11,12,9,10,8,7,15,16,14,1,2,3,6,5,4/E:(2,3)(4,5)(8,9)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:24ClClNN2N2N2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s3;;s7;s7;s8s9;s8s10;s8;s3s4s5;s1s5s6;s2s4s6;s9;s10;s11;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000016761 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.03979999999984 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,7,15,16,14,1,2,3,6,5,4/E:(2,3)(4,5)(8,9)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:24ClClNN2N2N2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s3;;s7;s7;s8s9;s8s10;s8;s3s4s5;s1s5s6;s2s4s6;s9;s10;s11;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26341.inp" -scrdir="/scratch/" chk=000016761-Freq.chk nprocshared=8 mem=21GB #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 000016761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000127 0.000040 0.156525 0.035388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.847658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1173.5449437225 192 440 192 65 65 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 24 24 24 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 0 247.03979999999984 AuxInfo=1/0/N:13,11,12,9,10,8,7,15,16,14,1,2,3,6,5,4/E:(2,3)(4,5)(8,9)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:24ClClNN2N2N2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s3;;s7;s7;s8s9;s8s10;s8;s3s4s5;s1s5s6;s2s4s6;s9;s10;s11;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.374183 0.000000 5.002080 5.081187 0.000000 4.511821 2.682724 2.398476 0.000000 2.685395 4.504745 2.319236 2.441387 0.000000 2.692858 2.690123 4.112274 2.425853 2.422231 0.000000 6.398469 5.560028 1.426722 3.041183 3.714205 5.206212 0.000000 9.244798 7.441704 4.282577 5.425624 6.565361 7.805703 2.858330 0.000000 7.087600 5.023291 2.513188 2.973107 4.493060 5.384161 1.418339 2.476218 0.000000 7.338466 6.980278 2.419481 4.435746 4.690587 6.484873 1.420273 2.462538 2.452262 0.000000 8.493323 6.114890 3.777060 4.334923 5.879601 6.759055 2.439761 1.418218 1.410226 2.806143 0.000000 8.702910 7.790021 3.722400 5.437104 6.033328 7.658212 2.452124 1.419309 2.828434 1.407372 2.427361 0.000000 10.758342 8.658354 5.799930 6.839430 8.081023 9.246915 4.375943 1.517820 3.866521 3.855432 2.559351 2.558007 0.000000 3.963325 3.949139 1.364370 1.379237 1.391968 2.749853 2.545382 5.325761 3.130475 3.746741 4.531926 4.977553 6.827635 0.000000 1.802144 3.927665 3.516061 2.709805 1.337362 1.364806 4.827818 7.621144 5.362523 5.931404 6.772741 7.229139 9.120002 2.296103 0.000000 3.921802 1.803606 3.566912 1.344973 2.701175 1.355634 4.373093 6.743835 4.274221 5.750890 5.594059 6.781256 8.129383 2.288025 2.261408 0.000000 6.680599 3.978602 2.768810 2.260554 4.263996 4.669229 2.176022 3.464396 1.090679 3.440211 2.183134 3.919104 4.741664 2.877545 4.892558 3.440834 0.000000 7.148512 7.585631 2.624457 4.937074 4.630915 6.709920 2.187071 3.451786 3.448702 1.097772 3.903885 2.171716 4.728753 3.980120 5.948245 6.176031 4.349844 0.000000 9.133046 6.092358 4.667172 4.758068 6.607887 7.158860 3.426944 2.175558 2.160981 3.902675 1.096572 3.424214 2.763044 5.223034 7.362274 5.896072 2.497592 5.000423 0.000000 9.474586 8.870947 4.584501 6.468919 6.846901 8.622645 3.440208 2.179988 3.924648 2.165486 3.426020 1.096271 2.766264 5.900014 8.096662 7.808164 5.015301 2.486469 4.337754 0.000000 4.877786 5.918746 1.025264 3.263300 2.352255 4.561264 2.092963 4.784554 3.397365 2.536019 4.532672 3.941051 6.274591 1.992524 3.681762 4.279314 3.775698 2.287497 5.503828 4.614852 0.000000 11.276258 9.526921 6.284204 7.571294 8.594411 9.941452 4.898524 2.180860 4.625923 4.113042 3.432644 2.725248 1.104182 7.415764 9.706158 8.886743 5.574422 4.811603 3.758028 2.524451 6.621309 0.000000 11.159228 8.580995 6.309139 7.029278 8.516755 9.450495 4.894784 2.180104 4.120661 4.610984 2.728931 3.430074 1.104080 7.203437 9.461909 8.256952 4.825316 5.559276 2.525146 3.758701 6.895318 1.786814 0.000000 11.187168 9.032769 6.269388 7.273328 8.525715 9.666259 4.871941 2.176627 4.357839 4.350517 3.087527 3.090091 1.107559 7.280153 9.553313 8.544692 5.189791 5.181898 3.195262 3.205048 6.734304 1.780786 1.779986 0.000000 C10H8Cl2N4 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 0 247.03979999999984 AuxInfo=1/0/N:13,11,12,9,10,8,7,15,16,14,1,2,3,6,5,4/E:(2,3)(4,5)(8,9)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2/rA:24ClClNN2N2N2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s3;;s7;s7;s8s9;s8s10;s8;s3s4s5;s1s5s6;s2s4s6;s9;s10;s11;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7804825 0.1903007 0.1531455 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= 7260 NPrTT= 36404 LenC2= 6141 LenP2D= 19965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.58D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 179 179 180 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1523.74214333876 -1523.72376576045 0.018377578308 -1524.00912362396 -0.285357863506 -1524.00831752418 0.000806099777 -1524.02888832166 -0.020570797481 -1524.03086310704 -0.001974785381 -1524.03100829034 -0.000145183300 -1524.03105082007 -0.000042529729 -1524.03105480845 -0.000003988378 -1524.03121794017 -0.000163131722 -1524.03121809762 -0.000000157446 -1524.03121791606 0.000000181559 -1524.03121841849 -0.000000502429 -1524.03121842717 -0.000000008683 -1524.03121842853 -0.000000001355 -1524.03121842869 -0.000000000158 -1524.03121842870 -0.000000000015 -1524.03121843 17 1.518697649952e+03 -5.938039086936e+03 1.721765274833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379278. IVT= 132190 IEndB= 132190 NGot= 2818572288 MDV= 2646787443 LenX= 2646787443 LenY= 2646750138 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= 18528 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254493. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.10D-14 1.33D-09 XBig12= 7.57D+02 2.18D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.10D-14 1.33D-09 XBig12= 1.84D+02 3.47D+00. 72 vectors produced by pass 2 Test12= 1.10D-14 1.33D-09 XBig12= 1.30D+00 1.89D-01. 72 vectors produced by pass 3 Test12= 1.10D-14 1.33D-09 XBig12= 2.63D-03 6.21D-03. 60 vectors produced by pass 4 Test12= 1.10D-14 1.33D-09 XBig12= 7.99D-07 7.99D-05. 18 vectors produced by pass 5 Test12= 1.10D-14 1.33D-09 XBig12= 8.05D-11 8.61D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.33D-09 XBig12= 2.80D-14 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 368 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.963 3.687 173.915 0.703 -0.057 62.949 515.497 -1.525 369.320 1.355 -0.375 94.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT880.100S 2017-04-22T22:34:40.000+02:00 -100.72543 -100.72454 -14.07915 -14.04747 -14.04625 -14.04496 -10.05498 -10.05491 -10.05391 -9.97458 -9.92942 -9.92826 -9.92144 -9.91769 -9.91648 -9.90298 -9.20442 -9.20352 -7.03052 -7.02965 -7.01698 -7.01607 -7.01520 -7.01429 -0.99813 -0.92626 -0.88600 -0.85633 -0.79360 -0.78884 -0.78654 -0.72165 -0.69385 -0.66158 -0.63107 -0.61290 -0.57801 -0.56308 -0.54310 -0.51676 -0.49133 -0.45722 -0.44916 -0.43329 -0.42145 -0.41170 -0.39817 -0.39410 -0.39088 -0.38169 -0.36290 -0.35142 -0.34815 -0.33547 -0.32858 -0.31359 -0.29263 -0.28844 -0.28574 -0.27768 -0.27557 -0.25366 -0.24930 -0.24260 -0.21124 -0.10639 -0.09705 -0.05414 -0.04459 -0.03374 -0.01235 0.03300 0.04430 0.07494 0.08514 0.09289 0.12041 0.12503 0.13612 0.14002 0.14661 0.15528 0.15878 0.16876 0.17449 0.19015 0.19834 0.20821 0.21373 0.23337 0.23693 0.23952 0.25290 0.26697 0.27013 0.27727 0.29685 0.29909 0.31218 0.31434 0.32401 0.32934 0.33397 0.33855 0.34172 0.34776 0.36900 0.37392 0.38433 0.38800 0.39314 0.40004 0.40762 0.40889 0.42203 0.42369 0.45802 0.47380 0.48880 0.49891 0.51294 0.53934 0.54223 0.54650 0.55509 0.58541 0.58791 0.59930 0.60433 0.61430 0.63530 0.64744 0.67217 0.69372 0.69641 0.69913 0.71217 0.71835 0.72119 0.73281 0.75885 0.76845 0.77550 0.82308 0.84726 0.87257 0.88188 0.91095 0.93888 0.95027 0.97677 1.00384 1.02296 1.03167 1.06845 1.08157 1.08784 1.13054 1.14494 1.17897 1.25102 1.28199 1.29340 1.34756 1.36290 1.41563 1.44050 1.48334 5.84970 5.86202 5.86989 5.88042 5.88455 5.89080 8.76374 8.86958 22.27903 22.38526 22.39322 22.40043 22.53346 22.56055 22.59909 22.64196 22.68953 22.76707 31.43094 31.46119 31.48031 31.50275 217.66091 217.78415 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 Cl Cl N N N N C C C C C C C C C C H H H H H H H H 0.033380 0.029786 -0.397169 -0.010895 -0.008443 0.114426 0.453238 0.452303 -0.320039 -0.444737 -0.386127 -0.367079 -0.805124 0.111800 -0.267670 -0.236916 0.312987 0.226201 0.235433 0.236070 0.344547 0.225735 0.229027 0.239266 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 Cl Cl N N N N C C C C C C C C C C 0.033380 0.029786 -0.052622 -0.010895 -0.008443 0.114426 0.453238 0.452303 -0.007052 -0.218536 -0.150693 -0.131009 -0.111096 0.111800 -0.267670 -0.236916 0.00000 2.11439615e+00 -6.87844080e-01 2.35553923e-02 2.92962508e+02 3.68733115e+00 1.73914718e+02 7.02990145e-01 -5.70145661e-02 6.29490558e+01 -18.4009 -0.0013 0.0006 0.0007 3.3034 7.1700 7.6630 40.1506 45.9487 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 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 -18.3211 40.0443 45.8564 73.3382 123.1026 143.8661 169.2547 179.1363 199.5346 216.2506 268.4467 348.7277 349.9651 388.5050 410.7998 421.4944 441.2396 515.5614 537.7578 617.7141 629.9454 644.1845 678.2295 717.9607 727.2777 749.5806 788.8566 798.5074 826.0125 843.8393 856.5824 877.6873 950.0519 960.3776 989.8396 996.2034 1011.1840 1047.6999 1126.9031 1146.0672 1184.3319 1195.9295 1225.3100 1243.1779 1277.0117 1310.2631 1335.4858 1385.3519 1398.7762 1419.0808 1455.7756 1470.8725 1473.5377 1502.1772 1510.4508 1565.7408 1604.1818 1627.1788 2975.8049 3057.1455 3086.6830 3111.3433 3132.3172 3141.4021 3195.5623 3510.5542 1.0167 5.9042 4.2672 7.7248 5.9520 11.6952 11.7250 16.1836 6.2584 5.7622 7.5221 3.1837 3.9544 16.0563 2.9657 10.8253 11.9163 2.5427 6.2119 11.8862 7.1368 4.4004 8.2199 2.9346 1.5635 5.7302 6.6578 7.8150 1.4749 6.8267 1.2752 13.1324 1.3513 6.8200 1.4333 1.3259 2.8502 1.5591 1.6582 3.0308 8.2186 1.1774 2.5521 3.6519 7.2095 1.7948 2.6175 6.4025 1.2214 3.2551 5.3853 1.1380 1.0546 2.2894 3.2933 6.1567 4.0973 6.3685 1.0389 1.0947 1.0998 1.0884 1.0912 1.0961 1.0943 1.0753 0.0002 0.0056 0.0053 0.0245 0.0531 0.1426 0.1979 0.3060 0.1468 0.1588 0.3194 0.2281 0.2854 1.4279 0.2949 1.1331 1.3669 0.3982 1.0584 2.6722 1.6686 1.0759 2.2278 0.8913 0.4873 1.8969 2.4410 2.9359 0.5929 2.8641 0.5513 5.9604 0.7186 3.7061 0.8274 0.7753 1.7170 1.0083 1.2407 2.3455 6.7920 0.9922 2.2576 3.3254 6.9270 1.8155 2.7506 7.2397 1.4080 3.8621 6.7243 1.4506 1.3492 3.0438 4.4268 8.8928 6.2124 9.9348 5.4206 6.0282 6.1739 6.2079 6.3078 6.3730 6.5840 7.8077 0.5901 0.0043 0.0061 0.2468 0.4877 0.2409 0.4594 0.8332 2.0503 2.1126 1.3858 1.6212 0.4357 7.4982 0.0586 4.2746 4.0490 31.7618 21.7954 0.1027 1.5895 5.9361 18.8706 6.7343 30.2051 45.8599 16.2413 79.2887 83.5829 40.3405 16.8576 6.6207 5.3830 37.4838 0.2318 3.9159 7.3114 22.5089 58.3453 39.1824 264.4620 6.7909 3.6226 39.2211 25.3804 176.5307 233.1937 90.8561 7.2776 2.1454 604.5426 3.5988 13.1963 522.0464 90.8279 698.1046 251.2320 6.5947 38.2074 22.1948 16.7860 14.9553 18.6494 17.3176 8.6271 55.3601 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.07 0.25 -0.50 -0.07 0.26 0.50 0.17 -0.57 0.01 0.00 0.00 0.20 0.00 0.00 -0.05 0.00 0.00 -0.23 0.00 0.00 -0.14 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.13 0.00 0.00 -0.07 0.00 0.00 0.30 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.33 0.00 0.00 0.27 0.00 0.00 -0.10 0.00 0.00 -0.26 0.06 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