Gaussian 09 GINC-KIMIK2024 CBGUSER 000280103 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:15,13,12,10,9,8,7,14,11,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,15.1/rA:25O1NN1CC3C3C3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6s7;s5;s6;s1s2;s9;s10s12;s3s4;s11;s4;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2072.inp" -scrdir="/scratch/" chk=000280103.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280103 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 15 15 15 11 4 7 11 14 5 14 16 6 9 8 10 8 17 18 12 19 13 20 15 13 21 22 23 24 25 1.215 1.4957 1.4244 1.4284 1.1535 1.5158 1.478 1.1383 1.4101 1.4003 1.4605 1.4058 1.349 1.0933 1.0884 1.3961 1.0901 1.3948 1.0886 1.4952 1.401 1.089 1.0898 1.1054 1.0998 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 2 2 2 5 5 14 4 4 6 5 5 8 2 2 8 6 6 7 5 5 12 6 6 13 1 1 2 9 9 13 10 10 12 11 11 11 23 23 24 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 7 11 11 5 14 16 14 16 16 6 9 9 8 10 10 8 17 17 7 18 18 12 19 19 13 20 20 2 15 15 13 21 21 12 22 22 23 24 25 24 25 25 118.1964 117.5275 124.1694 112.6047 108.4027 107.8138 109.1614 110.4872 108.2557 119.9504 119.7534 120.2797 118.9078 119.4146 121.6555 121.6278 115.6944 122.6776 121.1019 117.6765 121.2159 119.8238 120.2861 119.8888 119.9936 119.8689 120.1375 118.0169 124.372 117.611 120.1251 119.9354 119.9391 120.3603 119.8932 119.7465 109.6081 112.5293 112.7523 106.5742 106.7505 108.2847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 3 3 14 14 4 4 24 24 -1 -2 180.0852 estimate D2E/DX2|estimate D2E/DX2 179.7878 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 7 7 7 11 11 11 4 4 11 11 4 4 7 7 2 2 14 14 16 16 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 2 2 17 17 5 5 19 19 6 6 20 20 1 1 1 2 2 2 9 9 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 4 4 4 4 4 4 7 7 7 7 11 11 11 11 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 15 15 13 13 13 13 5 14 16 5 14 16 8 17 8 17 1 15 1 15 6 9 6 9 6 9 8 10 8 10 12 19 12 19 7 18 7 18 13 20 13 20 6 18 6 18 13 21 13 21 12 22 12 22 23 24 25 23 24 25 10 22 10 22 31.8268 -89.0526 153.9676 -144.5767 94.544 -22.4358 -19.6166 160.5261 156.5282 -23.3291 0.4812 -179.5021 -175.6874 4.3293 -24.1173 157.3512 96.3268 -82.2047 -144.7358 36.7327 3.7669 -177.9175 -177.7093 0.6062 178.0754 -1.5085 -0.4512 179.9649 11.0693 -169.787 -167.2069 11.9367 -0.2939 179.7796 177.9738 -1.9526 -2.9884 177.8983 176.8588 -2.2545 -0.0177 -179.7956 179.5678 -0.21 -0.1716 179.8445 179.7547 -0.2292 0.758 -117.6411 119.5194 -179.2599 62.341 -60.4984 0.3306 -179.6856 -179.8916 0.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5702 LenP2D= 19775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.46D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00704 0.00873 0.01306 0.01424 0.01453 0.01736 0.01944 0.02011 0.02067 0.02087 0.02099 0.02113 0.02119 0.02128 0.02184 0.03559 0.05418 0.05583 0.06896 0.07155 0.07484 0.08417 0.10164 0.14964 0.15916 0.15987 0.15998 0.16000 0.16002 0.16030 0.16055 0.16195 0.16495 0.21820 0.22005 0.22364 0.22704 0.23895 0.24433 0.24620 0.25296 0.29878 0.30061 0.31730 0.32041 0.33095 0.33684 0.33759 0.34332 0.34577 0.34817 0.34838 0.34937 0.34981 0.35006 0.35788 0.37124 0.38216 0.40811 0.41575 0.42616 0.44328 0.45600 0.45887 0.47021 0.53471 0.86207 1.25298 RFO step: Lambda=-2.21089782D-08. 1 2 0.00047236 0.00000012 0.00000039 0.00000038 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.38987 2.81712 2.67387 2.67440 2.25395 2.89308 2.82442 2.09094 2.69554 2.66079 2.76661 2.68378 2.58698 2.06219 2.06635 2.67361 2.07172 2.66552 2.07170 2.87392 2.67454 2.06901 2.06996 2.07726 2.08996 2.08690 2.05600 2.04506 2.18136 1.95013 1.91401 1.85502 1.92663 1.94850 1.86641 2.06526 2.11078 2.10504 2.07128 2.07343 2.13718 2.11760 2.03187 2.13370 2.10771 2.09183 2.08128 2.09565 2.09303 2.09435 2.10337 2.08287 2.09688 2.09631 2.14422 2.04265 2.09094 2.09413 2.09808 2.09771 2.09279 2.09268 1.88003 1.94289 1.95432 1.89236 1.90619 1.88700 3.15710 3.14462 0.66899 -1.47309 2.79846 -2.51258 1.62852 -0.38311 -0.36883 2.77953 2.81617 -0.31865 0.02415 -3.11872 3.12257 -0.02030 -0.55643 2.65446 1.57844 -1.49385 -2.63122 0.57967 0.14424 -3.05060 -3.06641 0.02193 3.05344 -0.06939 -0.01727 -3.14011 0.20380 -3.01218 -2.88249 0.18471 -0.00902 -3.13864 3.07721 -0.05241 -0.09357 3.12197 3.04086 -0.02679 -0.00054 -3.13338 3.12229 -0.01056 -0.00850 3.13728 3.12102 -0.01638 0.08105 -1.99136 2.17719 -3.05923 1.15154 -0.96309 0.01340 -3.13239 -3.13697 0.00043 0.00003 -0.00003 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00012 0.00003 0.00005 0.00001 0.00004 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00006 -0.00005 0.00000 0.00001 0.00006 -0.00005 0.00002 -0.00004 0.00000 0.00008 -0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00007 0.00004 -0.00003 0.00003 0.00002 -0.00009 -0.00018 -0.00024 -0.00032 -0.00031 0.00000 -0.00008 -0.00008 -0.00002 -0.00026 -0.00028 -0.00052 -0.00021 -0.00012 0.00005 0.00013 0.00038 0.00029 0.00048 0.00039 0.00047 0.00038 -0.00029 -0.00014 -0.00020 -0.00005 0.00012 0.00011 0.00002 0.00001 0.00004 0.00017 -0.00012 0.00002 0.00002 0.00001 0.00018 0.00016 0.00012 -0.00002 0.00037 0.00024 0.00003 0.00002 0.00004 0.00003 0.00003 0.00002 0.00004 0.00003 0.00060 0.00067 0.00067 0.00051 0.00058 0.00058 -0.00005 -0.00004 -0.00004 -0.00003 0.00006 -0.00007 0.00000 -0.00009 -0.00004 0.00001 0.00001 -0.00004 -0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00005 0.00004 0.00003 -0.00001 -0.00006 0.00001 -0.00002 0.00005 -0.00007 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00004 0.00000 0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00015 0.00015 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00007 -0.00004 0.00003 0.00002 0.00004 0.00002 0.00009 0.00009 -0.00027 -0.00025 -0.00024 -0.00045 -0.00042 -0.00041 0.00015 0.00001 0.00034 0.00020 -0.00033 -0.00029 -0.00052 -0.00048 0.00019 0.00030 0.00022 0.00033 0.00017 0.00027 -0.00001 0.00008 -0.00012 -0.00002 -0.00009 -0.00007 0.00002 0.00004 -0.00012 -0.00009 -0.00022 -0.00019 0.00001 0.00002 0.00011 0.00012 0.00005 0.00002 0.00019 0.00016 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00032 0.00036 0.00035 0.00028 0.00032 0.00031 -0.00002 -0.00002 -0.00003 -0.00004 0.00003 -0.00010 0.00002 0.00003 -0.00001 0.00007 0.00002 0.00000 -0.00006 0.00003 -0.00005 0.00004 0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00005 0.00000 0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00011 -0.00006 -0.00005 0.00005 0.00009 -0.00006 -0.00003 -0.00003 -0.00002 0.00012 -0.00012 0.00000 0.00002 -0.00002 0.00001 0.00004 0.00003 -0.00007 -0.00001 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00002 -0.00004 -0.00011 0.00015 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00012 0.00007 -0.00001 0.00007 0.00004 -0.00001 -0.00009 -0.00051 -0.00056 -0.00055 -0.00045 -0.00050 -0.00049 0.00013 -0.00025 0.00006 -0.00032 -0.00054 -0.00041 -0.00047 -0.00034 0.00057 0.00059 0.00070 0.00072 0.00064 0.00065 -0.00030 -0.00005 -0.00032 -0.00007 0.00003 0.00004 0.00004 0.00005 -0.00008 0.00008 -0.00034 -0.00018 0.00003 0.00003 0.00029 0.00029 0.00016 0.00000 0.00056 0.00040 0.00003 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00004 0.00092 0.00103 0.00101 0.00079 0.00090 0.00088 -0.00007 -0.00006 -0.00007 -0.00007 2.38989 2.81702 2.67390 2.67443 2.25394 2.89314 2.82444 2.09095 2.69548 2.66082 2.76656 2.68382 2.58699 2.06217 2.06635 2.67357 2.07171 2.66547 2.07170 2.87396 2.67455 2.06901 2.06996 2.07726 2.08996 2.08687 2.05610 2.04500 2.18131 1.95018 1.91410 1.85496 1.92659 1.94847 1.86639 2.06538 2.11066 2.10504 2.07130 2.07341 2.13719 2.11764 2.03190 2.13363 2.10769 2.09188 2.08126 2.09567 2.09302 2.09435 2.10340 2.08282 2.09691 2.09627 2.14411 2.04280 2.09093 2.09414 2.09808 2.09770 2.09280 2.09268 1.87997 1.94277 1.95439 1.89235 1.90626 1.88704 3.15709 3.14453 0.66849 -1.47365 2.79791 -2.51303 1.62802 -0.38360 -0.36871 2.77927 2.81624 -0.31897 0.02361 -3.11914 3.12210 -0.02064 -0.55586 2.65505 1.57915 -1.49313 -2.63058 0.58032 0.14394 -3.05065 -3.06673 0.02186 3.05348 -0.06935 -0.01723 -3.14006 0.20372 -3.01210 -2.88283 0.18454 -0.00899 -3.13861 3.07750 -0.05213 -0.09340 3.12197 3.04143 -0.02639 -0.00051 -3.13335 3.12231 -0.01053 -0.00846 3.13732 3.12107 -0.01634 0.08197 -1.99033 2.17820 -3.05844 1.15245 -0.96221 0.01332 -3.13245 -3.13704 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.001942 0.000472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.370689e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 15 15 15 11 4 7 11 14 5 14 16 6 9 8 10 8 17 18 12 19 13 20 15 13 21 22 23 24 25 1.2647 1.4908 1.415 1.4152 1.1927 1.5309 1.4946 1.1065 1.4264 1.408 1.464 1.4202 1.369 1.0913 1.0935 1.4148 1.0963 1.4105 1.0963 1.5208 1.4153 1.0949 1.0954 1.0992 1.106 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 2 2 2 5 5 14 4 4 6 5 5 8 2 2 8 6 6 7 5 5 12 6 6 13 1 1 2 9 9 13 10 10 12 11 11 11 23 23 24 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 7 11 11 5 14 16 14 16 16 6 9 9 8 10 10 8 17 17 7 18 18 12 19 19 13 20 20 2 15 15 13 21 21 12 22 22 23 24 25 24 25 25 117.8 117.1732 124.9828 111.7343 109.6648 106.2848 110.3877 111.6408 106.9373 118.3304 120.9389 120.61 118.6757 118.7986 122.4517 121.3294 116.4174 122.252 120.7628 119.8533 119.2485 120.0718 119.922 119.9974 120.5142 119.3396 120.1426 120.1097 122.8549 117.0353 119.802 119.985 120.2111 120.1901 119.908 119.9015 107.7176 111.3192 111.9744 108.4241 109.2165 108.1169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 3 14 4 24 -1 180.8884 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 7 7 7 11 11 11 4 4 11 11 4 4 7 7 2 2 14 14 16 16 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 2 2 17 17 5 5 19 19 6 6 20 20 1 1 1 2 2 2 9 9 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 4 4 4 4 4 4 7 7 7 7 11 11 11 11 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 15 15 13 13 13 5 14 16 5 14 16 8 17 8 17 1 15 1 15 6 9 6 9 6 9 8 10 8 10 12 19 12 19 7 18 7 18 13 20 13 20 6 18 6 18 13 21 13 21 12 22 12 22 23 24 25 23 24 25 10 22 10 38.3305 -84.402 160.34 -143.9603 93.3072 -21.9508 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:15,13,12,10,9,8,7,14,11,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,15.1/rA:25O1NN1CC3C3C3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6s7;s5;s6;s1s2;s9;s10s12;s3s4;s11;s4;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268684 0.000000 4.195269 3.413749 0.000000 2.702335 1.495708 2.631433 0.000000 4.058374 2.505523 3.441639 1.515792 0.000000 4.864231 2.851343 4.226642 2.533830 1.410116 0.000000 3.591060 1.424433 4.089305 2.505890 2.849391 2.447064 0.000000 4.660139 2.421574 4.417227 2.874348 2.472347 1.460477 1.348972 0.000000 4.888927 3.773916 4.035555 2.522912 1.400275 2.437298 4.243675 3.761780 0.000000 6.192226 4.243897 5.315207 3.821384 2.431402 1.405767 3.720638 2.502826 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2.510207 3.730173 4.808704 5.599575 0.000000 6.259088 4.917140 5.273397 3.854871 2.445541 2.843372 5.110724 4.305195 1.414814 2.449586 6.050117 0.000000 6.843793 5.110966 5.753301 4.351679 2.823785 2.457814 4.906403 3.812756 2.448505 1.410532 6.379230 1.415303 0.000000 3.414370 2.440458 1.192737 1.494618 2.484344 3.318298 3.200878 3.532572 3.296171 4.524590 3.277237 4.511517 5.010290 0.000000 2.449303 2.504467 5.398021 3.867177 4.938149 5.113097 2.924376 4.254967 6.128889 6.437039 1.520812 7.263710 7.393984 4.580941 0.000000 2.244791 2.090868 3.190045 1.106480 2.194887 3.425029 3.354786 3.852174 2.743902 4.618246 2.494419 4.141428 4.902397 2.102795 3.999999 0.000000 3.983959 2.137030 4.749151 3.441272 3.950811 3.469210 1.091262 2.158557 5.347145 4.663383 2.738883 6.182232 5.895358 3.995790 2.565902 4.219121 0.000000 5.714465 3.411879 5.177967 3.942445 3.474279 2.220992 2.128978 1.093467 4.674781 2.788599 4.622172 4.964273 4.191380 4.474079 4.890116 4.944609 2.485907 0.000000 4.743069 4.122114 4.183247 2.766990 2.173575 3.454246 4.898840 4.658088 1.096307 3.924106 4.925324 2.180490 3.442495 3.376729 6.356311 2.547192 5.962937 5.622272 0.000000 7.049264 4.894653 6.056280 4.714951 3.443612 2.178211 4.101669 2.757761 3.924086 1.096298 6.228581 3.443554 2.178186 5.340935 6.867565 5.563975 4.833157 2.570903 5.020367 0.000000 7.012011 5.886955 5.997264 4.733675 3.436701 3.938247 6.176663 5.399829 2.179173 3.442000 6.938440 1.094875 2.182038 5.316176 8.204775 4.852552 7.253482 6.045389 2.510134 4.348681 0.000000 7.924803 6.175303 6.736620 5.446525 3.919138 3.448561 5.877573 4.699130 3.440945 2.174906 7.445699 2.179129 1.095377 6.059112 8.411386 5.981932 6.818884 4.899547 4.347386 2.507256 2.512288 0.000000 2.542918 3.399932 6.068988 4.610040 5.771663 6.090560 4.000859 5.322207 6.856077 7.413634 2.130423 8.048042 8.290226 5.295829 1.099239 4.514808 3.657554 5.980283 6.947973 7.890252 8.929395 9.316982 0.000000 3.144953 2.859795 5.287319 4.242580 5.339844 5.369692 2.971872 4.317044 6.627609 6.704040 2.181517 7.741427 7.771319 4.654862 1.105961 4.565858 2.328646 4.808594 6.917498 7.041542 8.729930 8.779629 1.788834 0.000000 3.206666 2.793962 6.059878 4.215133 4.993428 4.949897 2.848805 4.027167 6.188419 6.151305 2.188457 7.178206 7.161265 5.143292 1.104341 4.426469 2.417510 4.533439 6.544610 6.470778 8.138833 8.114866 1.796386 1.789496 0.000000 1.0762329 0.4332283 0.3847980 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5699 LenP2D= 19724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.75D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.845356562035 -646.709740719781 0.135615842254 -647.036688763814 -0.326948044033 -647.086214608140 -0.049525844326 -647.120015794964 -0.033801186824 -647.123513819977 -0.003498025013 -647.123921966059 -0.000408146082 -647.123962281188 -0.000040315129 -647.123975234699 -0.000012953511 -647.124063211098 -0.000087976399 -647.124063421852 -0.000000210754 -647.124063525465 -0.000000103612 -647.124063667040 -0.000000141576 -647.124063711818 -0.000000044777 -647.124063714898 -0.000000003081 -647.124063715026 -0.000000000128 -647.124063715051 -0.000000000025 -647.124063715059 -0.000000000008 -647.124063715 18 6.445261694714e+02 -3.326505789856e+03 1.124686301841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.89538226e-01 -1.90755771e+00 4.55689275e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021094013 0.056705076 0.040360398 -0.002646213 -0.011966783 -0.000518658 0.009224063 0.055641443 -0.069467300 0.010592462 0.003086801 0.011041235 0.000134223 0.001285664 0.007629281 0.008504451 -0.005618482 -0.005111261 0.020620208 0.006370137 0.004136378 -0.017092070 -0.001217410 -0.004340329 0.006177276 0.004172109 0.002140726 -0.002355472 -0.003879096 -0.002877247 -0.028254795 -0.036199180 -0.033597806 -0.009600593 0.005985655 0.004477449 -0.011164648 -0.003089671 0.000234487 -0.005872242 -0.047114355 0.064794513 0.015474474 -0.010915188 0.001814039 -0.001695059 -0.009376366 -0.016184752 -0.000837499 0.000502035 0.000627141 0.002221772 -0.004317247 -0.001595944 0.001789316 0.003530821 0.001597289 -0.000692511 -0.004596511 -0.001947953 -0.002837149 0.002492368 0.001751988 -0.003749893 -0.001000578 0.000208835 -0.003968671 0.003158135 -0.000408220 -0.001405404 -0.000707299 -0.004233916 -0.003660040 -0.002932078 -0.000530375 0.069467300 0.018483735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.134999467159 -647.135012330072 -0.000012862913 -647.135012180396 0.000000149676 -647.135012365872 -0.000000185475 -647.135012375225 -0.000000009353 -647.135012376516 -0.000000001291 -647.135012376574 -0.000000000058 -647.135012376620 -0.000000000046 -647.135012376613 0.000000000007 -647.135012377 9 6.438952270811e+02 -3.311640166627e+03 1.117590159470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 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 -18.759679 -14.072158 -14.020952 -10.026032 -10.000111 -9.963822 -9.952250 -9.940213 -9.937364 -9.925515 -9.925011 -9.923410 -9.923078 -9.922552 -9.920089 -0.976669 -0.900483 -0.840027 -0.802948 -0.745067 -0.737475 -0.693171 -0.687702 -0.647806 -0.597799 -0.572875 -0.551206 -0.527715 -0.494453 -0.478556 -0.453769 -0.443088 -0.434215 -0.422023 -0.410279 -0.400583 -0.390673 -0.377716 -0.376904 -0.356987 -0.354149 -0.348457 -0.327312 -0.320190 -0.309891 -0.305513 -0.302289 -0.292642 -0.259358 -0.243061 -0.227705 -0.201019 -0.090326 -0.059538 -0.049327 -0.019407 -0.009511 0.003906 0.063756 0.069689 0.087575 0.094466 0.100743 0.102060 0.114688 0.116563 0.122745 0.129891 0.136998 0.154618 0.157807 0.167793 0.175268 0.183292 0.189386 0.205318 0.215999 0.220179 0.229371 0.235186 0.249824 0.255438 0.260584 0.273573 0.282246 0.289790 0.301636 0.311296 0.317911 0.324532 0.331286 0.345414 0.348483 0.356184 0.359985 0.369228 0.374548 0.380678 0.390817 0.398666 0.410897 0.417095 0.428338 0.447899 0.460532 0.462375 0.468302 0.478607 0.483319 0.486102 0.507347 0.526216 0.540572 0.554187 0.577818 0.594408 0.615739 0.622928 0.638618 0.667637 0.673613 0.695756 0.702554 0.714152 0.725478 0.757208 0.767913 0.800051 0.826302 0.847223 0.875480 0.895777 0.908855 0.925351 0.951539 0.970235 0.973723 1.000479 1.018016 1.038607 1.061268 1.079691 1.097906 1.118292 1.154293 1.162572 1.204613 1.255215 1.272632 1.288332 1.317989 1.370224 1.457534 1.489900 1.666330 22.270606 22.398904 22.457246 22.517571 22.552730 22.565508 22.596613 22.616916 22.655735 22.681666 22.713714 22.770068 31.466835 31.487126 41.530022 29.117376 22.045347 22.047809 15.958242 15.957674 15.955827 15.948696 15.953618 15.953852 15.954512 15.953942 15.954753 15.955617 15.956098 15.954802 2.395558 2.077703 2.234456 1.552339 1.597981 1.612143 1.536080 1.671440 1.655701 1.639530 1.379230 1.621791 1.486816 1.176127 1.320169 1.590775 1.237641 1.266342 1.290653 1.260978 1.333651 1.343536 1.585520 1.302679 1.660942 1.400232 1.158851 1.524942 1.423152 1.668179 1.702059 1.475600 1.520066 1.449586 1.213756 2.375062 1.538180 1.590812 1.435032 1.964963 1.880610 1.761901 1.707260 1.257650 1.642923 1.522763 1.418962 1.303390 1.391599 1.473506 1.399976 1.305368 1.140000 1.392106 1.428027 1.341630 1.616221 1.139501 1.903153 1.506822 1.541252 1.211026 1.272427 1.341904 1.283236 1.327525 1.439046 1.386465 1.529709 1.346217 1.543871 1.693901 1.818773 1.391920 1.838325 1.561189 1.775391 1.576218 1.727131 1.768685 1.556658 1.768422 2.024547 1.764218 2.030189 2.088075 1.971848 1.958569 1.988251 2.153183 1.846393 1.793912 2.549228 1.830773 2.398444 2.234649 2.218776 1.887815 1.943452 2.556674 2.284505 3.219061 2.326753 1.929835 2.220373 2.161026 1.974857 2.350539 2.378823 2.423096 2.503674 2.485915 3.545501 2.649546 2.914075 2.888844 2.908960 2.964731 2.984382 2.925076 2.968870 3.001294 2.871638 2.980385 2.993886 2.647326 2.827146 2.731259 2.850841 2.729201 2.740019 3.022824 3.148599 2.857182 2.816778 3.450166 3.044377 2.975216 3.751156 5.061353 57.410439 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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 H 1S 2S 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 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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|25 H 1S|2S 1.13253 0.85917 0.97457 0.86751 1.25609 1.08277 1.03361 0.42945 0.27560 0.34395 1.15922 0.83102 0.82495 0.72003 0.99120 0.98286 1.10395 0.13602 0.13197 0.31021 1.16047 0.82959 0.95680 0.75241 0.82007 0.90446 0.97599 0.21865 0.19420 0.18270 1.17428 0.81401 0.72602 0.70562 0.88145 0.82775 0.92031 0.02972 0.03443 0.17290 1.17434 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0.21969 0.50398 0.25293 0.50510 0.24663 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 O N N C C C C C C C C C C C C H H H H H H H H H H -0.255258 -0.191436 0.004664 -0.286494 0.340486 0.345644 -0.149580 -0.386321 -0.393411 -0.402410 0.249521 -0.237937 -0.229833 -0.136206 -0.795372 0.316023 0.250841 0.237368 0.247324 0.237405 0.234615 0.233347 0.275652 0.243095 0.248271 0.00000 -7.16785421e-01 -1.95178318e+00 4.58680119e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8219 -4.9609 1.1658 5.4120 -77.9921 -86.7377 -95.4247 -11.2656 -4.2544 10.9407 8.7260 -0.0195 -8.7065 -11.2656 -4.2544 10.9407 -36.8206 -15.1383 21.6121 -10.7850 -35.6743 -3.3667 -9.7904 -15.4995 16.5395 -11.1180 -2486.0994 -941.8328 -563.0427 -53.7136 -71.9764 13.3743 84.7071 13.7430 44.8703 -583.2697 -567.9918 -265.8732 10.5542 13.7149 -22.8680 0 -647.1350124 5.165E-9 1.807E-5 6.4875968,-0.0145168,-6.4730801,-8.3757002,-3.1630203,8.1341252 C01 [X(C12H10N2O1)] -0.7167854 -1.9517832 0.4586801 @ 0.000020236 0.000025652 0.000013311 -0.000025172 0.000049929 0.000008557 0.000002200 -0.000016748 0.000041628 0.000039586 -0.000012605 0.000018035 -0.000011556 -0.000041561 -0.000031270 0.000032028 0.000004542 0.000009151 0.000011413 -0.000010146 0.000010809 -0.000021003 0.000005989 -0.000011287 -0.000018226 0.000006720 0.000003684 -0.000032590 0.000020151 0.000005728 -0.000038353 -0.000044829 -0.000018883 0.000013384 0.000011536 0.000003790 0.000008157 -0.000019149 -0.000018541 -0.000007259 0.000031338 -0.000035466 0.000025995 -0.000015077 0.000011164 0.000003117 -0.000010916 0.000010811 -0.000009401 0.000009795 -0.000012446 0.000005590 0.000001914 -0.000001139 -0.000000525 -0.000005176 0.000002841 0.000005557 0.000001946 -0.000006806 -0.000000729 -0.000003460 -0.000002530 0.000001252 0.000000352 -0.000003806 -0.000005018 0.000001612 0.000002510 0.000001259 0.000004489 0.000005098 0.000000058 0.000003703 -0.000004945 188.1411999999999 AuxInfo=1/0/N:15,13,12,10,9,8,7,14,11,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,15.1/rA:25O1NN1CC3C3C3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6s7;s5;s6;s1s2;s9;s10s12;s3s4;s11;s4;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000280103 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:15,13,12,10,9,8,7,14,11,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,15.1/rA:25O1NN1CC3C3C3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6s7;s5;s6;s1s2;s9;s10s12;s3s4;s11;s4;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2743.inp" -scrdir="/scratch/" chk=000280103-Freq.chk nprocshared=4 mem=7GB #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 000280103 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000086 0.000030 0.009259 0.002840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.265469e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.0197680032 170 400 170 52 52 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 25 25 25 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 0 188.1411999999999 AuxInfo=1/0/N:15,13,12,10,9,8,7,14,11,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,15.1/rA:25O1NN1CC3C3C3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6s7;s5;s6;s1s2;s9;s10s12;s3s4;s11;s4;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323352 0.000000 4.272157 3.491236 0.000000 2.740469 1.490756 2.687274 0.000000 4.098847 2.501285 3.519523 1.530949 0.000000 4.940796 2.856272 4.221018 2.539905 1.426419 0.000000 3.641664 1.414954 4.091362 2.488372 2.860367 2.463272 0.000000 4.737739 2.427042 4.372261 2.862439 2.486405 1.464027 1.368973 0.000000 4.911727 3.769671 4.174478 2.557903 1.408028 2.462229 4.258065 3.784409 0.000000 6.283971 4.261083 5.306538 3.841137 2.450186 1.420197 3.756148 2.528179 2.827845 0.000000 1.264662 1.415229 4.206339 2.480364 3.716812 4.222204 2.510206 3.730173 4.808704 5.599574 0.000000 6.259089 4.917140 5.273398 3.854871 2.445541 2.843373 5.110724 4.305195 1.414815 2.449586 6.050118 0.000000 6.843794 5.110966 5.753301 4.351679 2.823785 2.457814 4.906403 3.812756 2.448504 1.410531 6.379229 1.415303 0.000000 3.414371 2.440458 1.192737 1.494619 2.484344 3.318298 3.200878 3.532572 3.296170 4.524590 3.277237 4.511517 5.010289 0.000000 2.449303 2.504467 5.398021 3.867176 4.938149 5.113097 2.924376 4.254967 6.128889 6.437039 1.520812 7.263711 7.393984 4.580941 0.000000 2.244792 2.090868 3.190045 1.106480 2.194886 3.425029 3.354787 3.852175 2.743901 4.618246 2.494418 4.141428 4.902397 2.102796 3.999999 0.000000 3.983960 2.137030 4.749151 3.441272 3.950811 3.469210 1.091262 2.158558 5.347145 4.663383 2.738883 6.182232 5.895358 3.995790 2.565902 4.219121 0.000000 5.714466 3.411879 5.177968 3.942444 3.474279 2.220992 2.128978 1.093467 4.674780 2.788598 4.622171 4.964273 4.191379 4.474079 4.890116 4.944609 2.485907 0.000000 4.743069 4.122114 4.183247 2.766990 2.173574 3.454245 4.898840 4.658088 1.096307 3.924105 4.925323 2.180490 3.442495 3.376729 6.356311 2.547191 5.962937 5.622272 0.000000 7.049264 4.894653 6.056280 4.714951 3.443612 2.178211 4.101668 2.757761 3.924085 1.096298 6.228580 3.443554 2.178186 5.340934 6.867565 5.563975 4.833156 2.570903 5.020367 0.000000 7.012012 5.886955 5.997265 4.733675 3.436701 3.938247 6.176663 5.399829 2.179173 3.442000 6.938440 1.094874 2.182038 5.316176 8.204775 4.852552 7.253482 6.045389 2.510134 4.348681 0.000000 7.924803 6.175302 6.736620 5.446525 3.919137 3.448561 5.877572 4.699130 3.440945 2.174906 7.445698 2.179129 1.095377 6.059112 8.411386 5.981932 6.818884 4.899546 4.347385 2.507256 2.512288 0.000000 2.542918 3.399932 6.068988 4.610040 5.771663 6.090560 4.000859 5.322207 6.856077 7.413634 2.130424 8.048042 8.290225 5.295830 1.099239 4.514809 3.657554 5.980282 6.947973 7.890251 8.929394 9.316982 0.000000 3.144953 2.859795 5.287319 4.242580 5.339844 5.369692 2.971872 4.317044 6.627608 6.704040 2.181517 7.741428 7.771319 4.654862 1.105960 4.565858 2.328646 4.808594 6.917498 7.041542 8.729930 8.779628 1.788833 0.000000 3.206666 2.793962 6.059878 4.215133 4.993429 4.949897 2.848806 4.027167 6.188419 6.151305 2.188458 7.178207 7.161265 5.143293 1.104342 4.426469 2.417511 4.533439 6.544610 6.470778 8.138834 8.114866 1.796386 1.789496 0.000000 C12H10N2O 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 0 188.1411999999999 AuxInfo=1/0/N:15,13,12,10,9,8,7,14,11,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,13.1,15.1/rA:25O1NN1CC3C3C3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6s7;s5;s6;s1s2;s9;s10s12;s3s4;s11;s4;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0762329 0.4332283 0.3847980 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= 6105 NPrTT= 31720 LenC2= 5699 LenP2D= 19724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.75D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.861551695502 -646.656222427245 0.205329268256 -647.048032480275 -0.391810053030 -647.101043802135 -0.053011321860 -647.128727979714 -0.027684177579 -647.134294488070 -0.005566508356 -647.134846210623 -0.000551722554 -647.134917607204 -0.000071396580 -647.134933031956 -0.000015424752 -647.135003286008 -0.000070254052 -647.135003287671 -0.000000001663 -647.135003575133 -0.000000287462 -647.135003673199 -0.000000098067 -647.135003736912 -0.000000063712 -647.135003743094 -0.000000006183 -647.135003743205 -0.000000000111 -647.135003743226 -0.000000000020 -647.135003743254 -0.000000000029 -647.135003743 18 6.438952343649e+02 -3.311640237069e+03 1.117590230958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147919. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.87D-15 1.28D-09 XBig12= 5.85D+02 1.88D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.87D-15 1.28D-09 XBig12= 1.13D+02 2.40D+00. 75 vectors produced by pass 2 Test12= 7.87D-15 1.28D-09 XBig12= 6.94D-01 8.28D-02. 75 vectors produced by pass 3 Test12= 7.87D-15 1.28D-09 XBig12= 4.89D-04 2.63D-03. 59 vectors produced by pass 4 Test12= 7.87D-15 1.28D-09 XBig12= 7.68D-08 2.54D-05. 9 vectors produced by pass 5 Test12= 7.87D-15 1.28D-09 XBig12= 6.67D-12 2.68D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.28D-09 XBig12= 1.35D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 371 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.361 -2.819 130.718 -4.430 -15.995 98.770 402.307 -25.392 266.660 -1.420 -55.021 195.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1263.800S 2018-03-21T21:34:51.000+01:00 -18.75968 -14.07216 -14.02096 -10.02603 -10.00011 -9.96382 -9.95226 -9.94021 -9.93736 -9.92551 -9.92501 -9.92341 -9.92308 -9.92255 -9.92009 -0.97667 -0.90048 -0.84003 -0.80295 -0.74506 -0.73747 -0.69317 -0.68770 -0.64781 -0.59780 -0.57287 -0.55120 -0.52772 -0.49445 -0.47856 -0.45377 -0.44309 -0.43421 -0.42202 -0.41028 -0.40058 -0.39067 -0.37771 -0.37690 -0.35699 -0.35415 -0.34846 -0.32731 -0.32019 -0.30989 -0.30552 -0.30229 -0.29265 -0.25936 -0.24306 -0.22770 -0.20102 -0.09032 -0.05953 -0.04933 -0.01942 -0.00952 0.00391 0.06375 0.06968 0.08758 0.09447 0.10074 0.10206 0.11469 0.11657 0.12274 0.12990 0.13700 0.15462 0.15781 0.16780 0.17527 0.18329 0.18939 0.20532 0.21600 0.22018 0.22937 0.23519 0.24983 0.25544 0.26059 0.27358 0.28226 0.28979 0.30164 0.31130 0.31792 0.32454 0.33129 0.34541 0.34849 0.35618 0.35999 0.36923 0.37455 0.38068 0.39082 0.39868 0.41090 0.41711 0.42833 0.44790 0.46053 0.46237 0.46832 0.47862 0.48332 0.48612 0.50737 0.52620 0.54055 0.55417 0.57783 0.59440 0.61574 0.62293 0.63860 0.66763 0.67357 0.69572 0.70255 0.71415 0.72547 0.75722 0.76791 0.80005 0.82631 0.84723 0.87548 0.89578 0.90886 0.92536 0.95153 0.97024 0.97373 1.00049 1.01802 1.03861 1.06127 1.07970 1.09792 1.11830 1.15429 1.16257 1.20459 1.25521 1.27264 1.28833 1.31799 1.37023 1.45754 1.48990 1.66635 22.27061 22.39891 22.45725 22.51757 22.55273 22.56551 22.59661 22.61691 22.65574 22.68167 22.71372 22.77007 31.46683 31.48712 41.53002 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 O N N C C C C C C C C C C C C H H H H H H H H H H -0.255283 -0.191511 0.004755 -0.286274 0.340495 0.345585 -0.149515 -0.386335 -0.393372 -0.402344 0.249538 -0.237963 -0.229829 -0.136390 -0.795336 0.315980 0.250802 0.237369 0.247299 0.237375 0.234628 0.233347 0.275640 0.243089 0.248251 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 O N N C C C C C C C C C C C C -0.255283 -0.191511 0.004755 0.029706 0.340495 0.345585 0.101287 -0.148966 -0.146073 -0.164969 0.249538 -0.003336 0.003518 -0.136390 -0.028356 0.00000 6.35643874e-01 -1.96111173e+00 -5.32166330e-01 2.06360590e+02 -2.81927060e+00 1.30718247e+02 -4.42979323e+00 -1.59954578e+01 9.87696641e+01 -9.5416 -5.1068 -0.0005 0.0005 0.0005 6.5814 41.2115 80.9364 90.0352 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 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 41.1690 80.9348 90.0350 94.1454 151.4853 168.3985 210.4734 220.5550 303.5887 314.7294 340.5645 396.2869 420.5399 450.1899 501.3960 523.4911 552.9091 561.8910 572.6221 606.8812 637.9404 682.3103 742.4128 750.5023 777.4236 790.2366 838.6455 880.6653 900.0801 927.2420 937.6679 952.7415 969.1041 990.7521 1032.5656 1035.0320 1043.7248 1114.0793 1133.4865 1176.6950 1191.6562 1221.1682 1234.5709 1278.8619 1297.6735 1305.7371 1334.2682 1381.4393 1383.3218 1411.2487 1448.2103 1455.6050 1470.2537 1489.4603 1573.3313 1602.1391 1614.8057 1636.3434 2186.2219 2993.0365 3018.4051 3079.5746 3126.6919 3131.4305 3137.2332 3147.6738 3161.3586 3167.9393 3193.6252 5.7398 5.0769 6.0567 6.7140 2.7150 1.2908 3.7811 5.2619 6.0054 4.1165 5.1751 4.0437 4.2434 4.7927 4.7518 5.2147 4.9429 4.4157 3.3093 3.9408 6.1178 4.2953 2.6327 1.5156 2.7258 1.9558 4.2698 1.6067 4.4362 1.3644 3.7037 1.5046 2.3236 1.3425 2.3300 1.6738 2.2266 1.9401 1.6326 1.0622 1.6585 2.2390 1.9804 1.7430 1.5413 3.9873 1.3576 2.9022 1.5358 1.9899 2.0774 1.1726 1.0505 2.8999 6.8328 7.5810 6.8209 6.6595 12.5788 1.0387 1.0826 1.0975 1.0866 1.0901 1.0984 1.0939 1.0882 1.1004 1.0981 0.0057 0.0196 0.0289 0.0351 0.0367 0.0216 0.0987 0.1508 0.3261 0.2402 0.3536 0.3742 0.4422 0.5723 0.7038 0.8420 0.8903 0.8214 0.6393 0.8551 1.4669 1.1782 0.8550 0.5030 0.9707 0.7196 1.7694 0.7342 2.1175 0.6912 1.9186 0.8047 1.2857 0.7764 1.4637 1.0565 1.4291 1.4187 1.2358 0.8665 1.3876 1.9672 1.7784 1.6795 1.5292 4.0053 1.4240 3.2631 1.7316 2.3350 2.5670 1.4639 1.3380 3.7904 9.9653 11.4650 10.4793 10.5060 35.4225 5.4825 5.8110 6.1325 6.2588 6.2979 6.3696 6.3858 6.4076 6.5064 6.5990 0.3656 2.9247 1.6215 4.8558 5.6898 1.3756 0.5977 2.8976 4.4007 1.8802 2.0386 3.1622 6.4173 5.1690 2.3805 4.9122 15.1205 10.8739 3.5104 2.0174 2.7782 13.0775 15.2943 14.0466 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