Gaussian 09 GINC-KIMIK2021 CBGUSER 000241812 EM64L-G09RevD.01 19-Jan-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 269.18580319999984 0 1 AuxInfo=1/0/N:17,13,15,12,20,21,6,14,10,8,5,16,11,9,7,18,19,1,4,2,3/E:(5,6)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:31FO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4s10;s7;s11s12;s8;s9;s1s14;s15s16;s2s4;s3s4;s18;s19s20;s6;s6;s10;s12;s13;s14;s15;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22612.inp" -scrdir="/scratch/" chk=000241812.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 000241812 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 18 19 20 20 21 16 18 19 11 18 19 6 7 10 8 22 23 9 12 9 14 15 11 24 13 13 25 26 16 27 17 28 17 29 20 21 21 30 31 1.3348 1.1986 1.1989 1.4428 1.4524 1.4517 1.5114 1.4302 1.3815 1.5105 1.108 1.1076 1.4666 1.3867 1.4329 1.3837 1.3879 1.4156 1.0915 1.4029 1.4035 1.0889 1.0931 1.4071 1.087 1.4059 1.0886 1.3938 1.0887 1.5153 1.5153 1.3353 1.0807 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 11 18 6 6 7 5 5 5 8 8 22 5 5 9 6 6 9 7 7 8 5 5 11 4 4 10 7 7 13 11 11 12 8 8 16 9 9 17 1 1 14 15 15 16 2 2 4 3 3 4 18 18 21 19 19 20 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 19 19 7 10 10 8 22 23 22 23 23 9 12 12 9 14 14 8 15 15 11 24 24 10 13 13 13 25 25 12 26 26 16 27 27 17 28 28 14 17 17 16 29 29 4 20 20 4 21 21 21 30 30 20 31 31 125.1931 125.2653 109.5416 110.2026 128.4621 121.3352 102.9818 111.7992 111.9265 111.9398 111.9637 106.3699 108.4002 120.1392 131.4606 110.2537 128.6809 121.0654 108.1616 130.9888 120.8496 117.8607 120.8029 121.3327 119.1001 119.693 121.2069 119.1338 121.0343 119.8319 120.3234 120.8658 118.8078 116.3115 122.1538 121.5347 118.975 120.9598 120.0652 117.623 118.2495 124.1274 118.6711 120.1886 121.1404 126.0447 128.7438 105.2112 126.1144 128.6588 105.2265 110.0085 119.8392 130.1523 110.0114 119.842 130.1466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 18 18 19 19 11 11 19 19 11 11 18 18 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 22 22 23 23 5 5 12 12 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 5 5 24 24 4 4 10 10 7 7 25 25 8 8 27 27 9 9 28 28 1 1 14 14 2 2 4 4 3 3 4 4 18 18 30 30 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 11 18 18 18 18 19 19 19 19 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 10 13 10 13 2 20 2 20 3 21 3 21 8 22 23 8 22 23 9 12 9 12 11 24 11 24 9 14 9 14 9 14 8 15 8 15 13 25 13 25 7 15 7 15 16 27 16 27 17 28 17 28 4 13 4 13 12 26 12 26 11 26 11 26 1 17 1 17 16 29 16 29 15 29 15 29 21 30 21 30 20 31 20 31 19 31 19 31 162.194 -17.7902 -17.8202 162.1956 0.2315 -179.9458 -179.7561 0.0666 0.3188 -179.8834 -179.6936 0.1043 0.088 -120.2543 120.5228 -179.8887 59.769 -59.4539 -0.0901 179.8777 179.8886 -0.1436 -179.7712 -0.4619 0.2544 179.5636 -0.0546 179.9404 120.1912 -59.8138 -120.4638 59.5312 0.0534 -179.9336 -179.9095 0.1036 -0.1068 179.9354 179.8525 -0.1053 0.0035 179.9921 -179.9919 -0.0033 -179.9953 0.0175 -0.0008 -179.9881 179.99 -0.0009 0.0044 -179.9865 179.8927 -0.1234 0.5873 -179.4288 179.8615 0.5006 -0.1223 -179.4832 0.2359 179.6098 -179.8058 -0.4319 -179.999 0.004 -0.0117 179.9913 -0.0014 -179.9983 179.9896 -0.0074 -179.9999 -0.003 -0.0029 179.994 179.5762 -0.3341 -0.24 179.8497 179.5277 -0.3908 -0.2632 179.8183 0.3118 -179.7808 -179.7901 0.1174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9074 LenP2D= 29941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.61D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00480 0.00845 0.00898 0.01035 0.01094 0.01334 0.01508 0.01581 0.01659 0.01702 0.01742 0.01827 0.02009 0.02043 0.02053 0.02090 0.02094 0.02124 0.02134 0.02140 0.02163 0.02169 0.02172 0.02191 0.04386 0.04520 0.04893 0.07111 0.08506 0.09297 0.15713 0.15774 0.15996 0.16000 0.16000 0.16005 0.16014 0.16050 0.20804 0.22435 0.22518 0.22710 0.23461 0.23564 0.24526 0.24605 0.24879 0.24957 0.24999 0.25018 0.25070 0.25171 0.26458 0.29665 0.29706 0.30410 0.30529 0.32803 0.32854 0.33797 0.34492 0.34788 0.34952 0.34978 0.35026 0.35230 0.35308 0.35911 0.36135 0.36156 0.37339 0.38735 0.40665 0.41280 0.41824 0.42716 0.43488 0.44371 0.45689 0.46812 0.47059 0.48031 0.49662 0.53905 0.55963 0.86567 1.05455 RFO step: Lambda=-3.33315258D-07. 1 2 0.00050727 0.00000025 0.00000022 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.66851 2.36828 2.36914 2.72098 2.71335 2.71208 2.88018 2.69806 2.64852 2.87933 2.09286 2.09283 2.78493 2.66741 2.70270 2.65557 2.67022 2.68374 2.06482 2.68299 2.66493 2.06951 2.06401 2.66192 2.06713 2.67071 2.06912 2.66094 2.06663 2.84480 2.84420 2.56713 2.05958 2.05958 2.19044 2.18832 1.90442 1.92062 2.24953 2.11302 1.79461 1.95128 1.95506 1.95282 1.95226 1.86020 1.89593 2.09497 2.29228 1.92089 2.25297 2.10932 1.89272 2.28644 2.10402 2.06833 2.11481 2.09990 2.08753 2.08664 2.10901 2.08268 2.11374 2.08675 2.09824 2.08947 2.09537 2.04119 2.14425 2.09774 2.08108 2.11257 2.08953 2.06116 2.06113 2.16090 2.06986 2.12633 2.08699 2.20731 2.21864 1.85723 2.20631 2.21887 1.85800 1.90272 2.11809 2.26237 1.90240 2.11830 2.26248 2.50383 -0.63991 -0.63548 2.50395 -0.00422 3.14155 3.13541 -0.00201 -0.00320 3.14139 3.14036 0.00176 0.00295 -2.09471 2.10184 -3.13370 1.05183 -1.03482 -0.00269 3.13912 3.13441 -0.00696 -3.13284 -0.00915 0.01417 3.13786 -0.00218 3.13829 2.09442 -1.04829 -2.10298 1.03749 0.00124 -3.13907 -3.14060 0.00227 -0.00689 3.14111 3.13498 -0.00021 0.00069 3.14116 -3.13989 0.00058 -3.14083 0.00073 -0.00046 3.14109 3.13994 -0.00057 -0.00024 -3.14075 3.13156 -0.00785 0.00771 -3.13170 3.13797 0.01237 -0.00581 -3.13140 0.01312 3.13866 -3.13477 -0.00923 3.14114 0.00003 -0.00042 -3.14153 -0.00018 -3.14102 3.14034 -0.00050 -3.14082 0.00005 0.00029 3.14116 -3.13587 0.00291 0.00151 3.14029 -3.13937 -0.00030 -0.00080 3.13827 -0.00043 -3.13923 -3.13891 0.00548 -0.00011 0.00018 0.00018 -0.00010 0.00001 0.00001 0.00003 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00009 0.00001 0.00000 0.00010 0.00005 0.00002 0.00004 0.00000 0.00002 0.00001 0.00007 0.00005 -0.00001 0.00002 0.00010 0.00004 0.00001 0.00001 0.00009 0.00003 0.00003 -0.00006 0.00001 0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00009 -0.00002 -0.00007 0.00002 0.00003 -0.00005 0.00005 0.00009 -0.00013 0.00006 -0.00004 -0.00002 0.00003 0.00000 -0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00007 0.00004 0.00002 -0.00005 -0.00007 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00021 0.00016 0.00016 -0.00026 -0.00001 -0.00002 0.00007 0.00002 0.00004 0.00009 0.00000 0.00000 -0.00003 0.00017 0.00000 -0.00003 0.00018 0.00008 0.00005 0.00008 -0.00001 0.00003 0.00005 0.00012 0.00013 -0.00005 0.00004 0.00020 0.00010 0.00000 0.00001 0.00017 0.00006 0.00006 -0.00023 0.00004 0.00018 0.00002 0.00009 -0.00011 -0.00006 -0.00001 0.00007 -0.00001 0.00004 -0.00003 0.00000 0.00007 -0.00007 0.00002 -0.00002 0.00000 0.00001 0.00016 -0.00017 0.00008 0.00013 -0.00021 0.00003 -0.00003 0.00000 0.00000 0.00010 -0.00011 -0.00005 0.00001 0.00004 0.00036 -0.00002 -0.00035 0.00006 0.00022 -0.00028 0.00018 0.00034 -0.00052 0.00027 -0.00019 -0.00008 0.00011 0.00000 -0.00010 0.00015 -0.00003 -0.00012 0.00001 0.00015 -0.00016 0.00003 0.00014 -0.00017 -0.00030 -0.00014 -0.00076 -0.00060 -0.00005 0.00008 0.00035 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0.00010 -0.00012 -0.00006 -0.00001 0.00007 -0.00001 0.00004 -0.00003 0.00000 0.00008 -0.00008 0.00002 -0.00002 0.00000 0.00001 0.00016 -0.00018 0.00008 0.00013 -0.00022 0.00003 -0.00004 0.00001 0.00000 0.00010 -0.00010 -0.00005 0.00000 0.00005 0.00037 -0.00002 -0.00035 0.00006 0.00022 -0.00028 0.00018 0.00035 -0.00053 0.00027 -0.00019 -0.00008 0.00010 0.00002 -0.00011 0.00014 -0.00001 -0.00012 0.00001 0.00015 -0.00017 0.00003 0.00015 -0.00018 -0.00058 -0.00042 -0.00103 -0.00088 0.00002 0.00007 0.00041 0.00046 -0.00082 -0.00034 -0.00121 -0.00073 0.00002 0.00007 0.00006 0.00007 0.00011 0.00011 0.00001 0.00000 -0.00003 -0.00004 0.00009 0.00005 0.00014 0.00010 -0.00005 -0.00005 -0.00010 -0.00010 -0.00011 -0.00012 -0.00005 0.00003 -0.00003 0.00004 -0.00004 -0.00005 -0.00006 -0.00007 0.00006 0.00000 0.00006 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00005 -0.00005 0.00003 0.00003 0.00001 -0.00015 0.00004 -0.00012 -0.00009 -0.00017 0.00007 0.00000 0.00003 0.00010 0.00003 0.00011 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00007 -0.00018 0.00002 -0.00022 0.00124 0.00083 0.00075 0.00035 -0.00047 -0.00002 -0.00020 0.00025 2.66829 2.36843 2.36930 2.72072 2.71334 2.71206 2.88025 2.69808 2.64857 2.87943 2.09286 2.09283 2.78491 2.66758 2.70270 2.65554 2.67041 2.68381 2.06487 2.68307 2.66492 2.06955 2.06406 2.66204 2.06727 2.67066 2.06916 2.66115 2.06673 2.84481 2.84422 2.56729 2.05965 2.05965 2.19020 2.18836 1.90462 1.92064 2.24963 2.11290 1.79455 1.95127 1.95513 1.95281 1.95230 1.86017 1.89594 2.09505 2.29220 1.92091 2.25295 2.10932 1.89273 2.28660 2.10385 2.06841 2.11495 2.09968 2.08755 2.08661 2.10902 2.08268 2.11384 2.08665 2.09819 2.08947 2.09542 2.04156 2.14424 2.09739 2.08114 2.11279 2.08926 2.06133 2.06148 2.16037 2.07013 2.12614 2.08692 2.20740 2.21866 1.85712 2.20645 2.21885 1.85788 1.90273 2.11825 2.26221 1.90243 2.11844 2.26230 2.50325 -0.64034 -0.63652 2.50308 -0.00420 -3.14157 3.13582 -0.00155 -0.00402 3.14106 3.13914 0.00104 0.00297 -2.09464 2.10190 -3.13363 1.05194 -1.03470 -0.00267 3.13912 3.13439 -0.00701 -3.13275 -0.00910 0.01431 3.13796 -0.00223 3.13824 2.09433 -1.04839 -2.10310 1.03737 0.00120 -3.13904 -3.14063 0.00232 -0.00693 3.14106 3.13492 -0.00028 0.00075 3.14116 -3.13983 0.00058 -3.14085 0.00072 -0.00049 3.14109 3.13989 -0.00062 -0.00021 -3.14072 3.13157 -0.00800 0.00776 -3.13181 3.13787 0.01221 -0.00574 -3.13141 0.01315 3.13876 -3.13474 -0.00913 3.14116 0.00005 -0.00042 -3.14152 -0.00021 -3.14102 3.14031 -0.00050 -3.14080 0.00002 0.00030 3.14113 -3.13580 0.00273 0.00153 3.14007 -3.13813 0.00054 -0.00005 3.13861 -0.00090 -3.13926 -3.13910 0.00573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000035 0.004736 0.000507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.101023e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 18 19 20 20 21 16 18 19 11 18 19 6 7 10 8 22 23 9 12 9 14 15 11 24 13 13 25 26 16 27 17 28 17 29 20 21 21 30 31 1.4121 1.2532 1.2537 1.4399 1.4358 1.4352 1.5241 1.4278 1.4015 1.5237 1.1075 1.1075 1.4737 1.4115 1.4302 1.4053 1.413 1.4202 1.0927 1.4198 1.4102 1.0951 1.0922 1.4086 1.0939 1.4133 1.0949 1.4081 1.0936 1.5054 1.5051 1.3585 1.0899 1.0899 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 11 18 6 6 7 5 5 5 8 8 22 5 5 9 6 6 9 7 7 8 5 5 11 4 4 10 7 7 13 11 11 12 8 8 16 9 9 17 1 1 14 15 15 16 2 2 4 3 3 4 18 18 21 19 19 20 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 19 19 7 10 10 8 22 23 22 23 23 9 12 12 9 14 14 8 15 15 11 24 24 10 13 13 13 25 25 12 26 26 16 27 27 17 28 28 14 17 17 16 29 29 4 20 20 4 21 21 21 30 30 20 31 31 125.5028 125.3817 109.1154 110.0435 128.8887 121.0672 102.8235 111.8002 112.0165 111.8881 111.8565 106.5816 108.6289 120.033 131.3381 110.059 129.0859 120.8551 108.4448 131.0035 120.5516 118.5066 121.1699 120.3156 119.6066 119.5559 120.8374 119.3287 121.1083 119.5619 120.2201 119.7177 120.0559 116.9517 122.8567 120.1916 119.2369 121.0416 119.7214 118.0956 118.0939 123.8105 118.5942 121.8298 119.576 126.4694 127.1187 106.4114 126.4124 127.1317 106.4556 109.0176 121.3576 129.6245 108.9997 121.3695 129.6305 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 18 18 19 19 11 11 19 19 11 11 18 18 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 22 22 23 23 5 5 12 12 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 5 5 24 24 4 4 10 10 7 7 25 25 8 8 27 27 9 9 28 28 1 1 14 14 2 2 4 4 3 3 4 4 18 18 30 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 11 11 11 11 18 18 18 18 19 19 19 19 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 10 13 10 13 2 20 2 20 3 21 3 21 8 22 23 8 22 23 9 12 9 12 11 24 11 24 9 14 9 14 9 14 8 15 8 15 13 25 13 25 7 15 7 15 16 27 16 27 17 28 17 28 4 13 4 13 12 26 12 26 11 26 11 26 1 17 1 17 16 29 16 29 15 29 15 29 21 30 21 30 20 31 20 31 19 31 19 143.4591 -36.6644 -36.4105 143.466 -0.2418 -180.0025 179.6457 -0.1151 -0.1832 179.9886 179.9292 0.101 0.1692 -120.0178 120.4263 -179.5477 60.2653 -59.2906 -0.154 179.8584 179.5887 -0.3989 -179.4988 -0.5244 0.8117 179.7861 -0.1248 179.811 120.0015 -60.0626 -120.4921 59.4437 0.0711 -179.8555 -179.9432 0.1302 -0.3945 179.9721 179.6212 -0.0122 0.0395 179.9752 -179.9025 0.0332 -179.9564 0.0416 -0.0266 179.9714 179.9054 -0.0325 -0.0138 -179.9517 179.4253 -0.4496 0.4419 -179.433 179.7923 0.709 -0.3328 -179.4161 0.7517 179.8319 -179.6092 -0.529 179.9741 0.0018 -0.0239 -179.9963 -0.0104 -179.9675 179.9283 -0.0288 -179.9555 0.0026 0.0168 179.9749 -179.6723 0.1666 0.0865 179.9253 -179.8726 -0.017 -0.046 179.8096 -0.0247 -179.8647 -179.8461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:17,13,15,12,20,21,6,14,10,8,5,16,11,9,7,18,19,1,4,2,3/E:(5,6)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:31FO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4s10;s7;s11s12;s8;s9;s1s14;s15s16;s2s4;s3s4;s18;s19s20;s6;s6;s10;s12;s13;s14;s15;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.704809 0.000000 9.888351 4.643346 0.000000 9.594880 2.365356 2.365737 0.000000 5.932517 5.282360 4.152926 3.713972 0.000000 4.947261 6.767595 4.984827 5.066283 1.511408 0.000000 5.524796 5.212408 5.241570 4.229634 1.430172 2.413028 0.000000 3.582947 7.426728 6.342758 6.067341 2.364651 1.510474 2.348206 0.000000 4.081837 6.638046 6.461182 5.671940 2.349550 2.415202 1.466580 1.432891 0.000000 7.303012 4.366164 2.852789 2.464155 1.381458 2.605796 2.451274 3.723544 3.665098 0.000000 8.185922 2.996588 2.998727 1.442775 2.395849 3.850694 2.786915 4.698947 4.231309 1.415589 0.000000 6.650938 4.170317 5.324290 3.749992 2.441316 3.723747 1.386732 3.712170 2.601345 2.844941 2.434342 0.000000 7.909616 2.861646 4.357741 2.460676 2.788138 4.284144 2.405803 4.698478 3.828002 2.455586 1.402886 1.403488 0.000000 2.345973 8.795892 7.573038 7.438910 3.726632 2.609357 3.664857 1.383722 2.452367 5.059829 6.080663 4.981603 6.051891 0.000000 3.618862 7.437685 7.775846 6.793822 3.712467 3.731029 2.597588 2.453398 1.387936 4.979392 5.357602 3.295116 4.676394 2.858636 0.000000 1.334846 9.373300 8.701104 8.292862 4.668142 3.829758 4.191988 2.370822 2.747041 6.047769 6.874381 5.322185 6.574770 1.407131 2.408275 0.000000 2.342167 8.817061 8.825464 8.056779 4.704313 4.297473 3.827308 2.803783 2.407000 6.055123 6.614005 4.678898 6.041409 2.474555 1.405948 1.393813 0.000000 10.687763 1.198600 3.529136 1.452427 4.951075 6.374572 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0.000000 8.336528 3.021436 3.017593 1.439883 2.425096 3.891562 2.816275 4.745301 4.269048 1.420172 0.000000 6.782385 4.285327 5.273841 3.764424 2.459317 3.755036 1.411535 3.743129 2.629116 2.857570 2.453570 0.000000 8.051605 3.019181 4.293599 2.471000 2.816897 4.325582 2.435406 4.739983 3.862194 2.469781 1.419779 1.410222 0.000000 2.419056 8.781697 7.734568 7.507880 3.767167 2.645056 3.692229 1.405265 2.466132 5.123356 6.149063 5.029087 6.112040 0.000000 3.707170 7.514504 7.803346 6.846200 3.743648 3.761259 2.626983 2.469137 1.413022 5.025915 5.413384 3.333141 4.722019 2.869201 0.000000 1.412113 9.396468 8.819147 8.364453 4.713647 3.869314 4.230560 2.398617 2.777357 6.113801 6.947480 5.377189 6.639513 1.408625 2.425906 0.000000 2.418594 8.877068 8.886611 8.119671 4.745865 4.337480 3.863571 2.830294 2.438184 6.114024 6.679821 4.725117 6.096074 2.484839 1.413279 1.408110 0.000000 10.795879 1.253238 3.551927 1.435842 4.926039 6.339893 5.218213 7.240378 6.681776 3.750053 2.556601 4.449790 3.069323 8.639180 7.693241 9.400373 9.025616 0.000000 10.453781 3.551644 1.253693 1.435170 4.434602 5.582050 5.224155 6.782564 6.602575 3.066597 2.554611 4.948782 3.747652 8.128030 7.834970 9.119170 9.030699 2.339014 0.000000 12.071256 2.472625 3.539613 2.355690 6.072106 7.392821 6.545619 8.443422 8.008748 4.760959 3.757739 5.863506 4.469141 9.834252 9.085611 10.688980 10.396178 1.505401 2.332809 0.000000 11.895016 3.539561 2.472871 2.355580 5.847928 7.028888 6.548363 8.219592 7.970477 4.467732 3.757000 6.091387 4.760212 9.577751 9.155666 10.546485 10.398705 2.333333 1.505084 1.358465 0.000000 5.364216 7.272320 4.978126 5.402622 2.191624 1.107493 3.180536 2.192326 3.183139 3.010100 4.315799 4.444443 4.894445 3.015594 4.453107 4.302517 4.911941 6.746153 5.619983 7.652283 7.104105 0.000000 5.359813 6.930136 5.455977 5.408664 2.194309 1.107478 3.185315 2.191920 3.186024 3.008001 4.320926 4.450585 4.903649 3.011619 4.455226 4.299822 4.911753 6.569028 5.838879 7.566113 7.209886 1.775698 0.000000 7.968834 4.771473 2.482832 2.700771 2.177943 2.934737 3.459369 4.312960 4.533385 1.092655 2.185708 3.950176 3.458708 5.570480 5.920377 6.711255 6.895428 4.014876 2.808306 4.734215 4.198905 3.055237 3.052858 0.000000 6.846833 4.748519 6.267955 4.639778 3.459989 4.607208 2.188398 4.285847 2.955569 3.952655 3.442772 1.095139 2.170702 5.419711 3.177055 5.489193 4.582409 5.121806 5.876943 6.563515 6.921294 5.315590 5.321941 5.045232 0.000000 8.954366 2.481383 4.760245 2.688747 3.909022 5.416843 3.427858 5.771116 4.784604 3.454247 2.178576 2.173606 1.092226 7.119953 5.468172 7.547264 6.874436 2.799409 4.002848 4.189273 4.722883 5.971204 5.979515 4.354211 2.497585 0.000000 2.640876 9.482258 8.023918 8.055860 4.345633 2.971127 4.555263 2.199843 3.474677 5.600794 6.770613 5.940930 6.914669 1.093878 3.962490 2.174988 3.463414 9.246161 8.534447 10.353852 9.992525 3.094700 3.088009 5.856394 6.423721 7.960576 0.000000 4.590094 7.280147 8.107028 6.903608 4.280787 4.609186 2.949691 3.467416 2.188864 5.410638 5.518798 3.173683 4.576027 3.964123 1.094931 3.420710 2.175000 7.596731 8.001679 9.032134 9.232994 5.319786 5.322739 6.401937 2.665316 5.134230 5.057317 0.000000 2.629440 9.643821 9.896768 9.039995 5.787110 5.430932 4.802460 3.923119 3.443608 7.133796 7.604905 5.494596 6.897184 3.458776 2.196274 2.167697 1.093613 9.877351 10.001098 11.279491 11.342616 5.988247 5.987899 7.951419 5.168192 7.581967 4.339488 2.532991 0.000000 13.032042 2.829677 4.581156 3.386536 7.078113 8.416679 7.476065 9.432921 8.941055 5.793147 4.739199 6.698662 5.302491 10.825781 9.963232 11.643625 11.296245 2.271930 3.404230 1.089885 2.218502 8.716140 8.557001 5.783195 7.306784 4.868433 11.366051 9.842094 12.147156 0.000000 12.700245 4.581078 2.830060 3.386349 6.685694 7.760963 7.480854 9.024482 8.871603 5.300120 4.737968 7.097663 5.791783 10.350528 10.091930 11.377921 11.300871 3.404755 2.271768 2.218556 1.089885 7.720907 7.911634 4.876566 7.945959 5.771641 10.692443 10.211740 12.265298 2.748713 0.000000 1.0655515 0.1289669 0.1175935 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= 219 219 219 219 219 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9047 LenP2D= 29762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.88D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 219 219 219 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -957.307560547325 -957.404216162251 -0.096655614926 -957.538856840318 -0.134640678068 -956.919807376558 0.619049463760 -957.607422131719 -0.687614755161 -957.656728906319 -0.049306774600 -957.657792139507 -0.001063233188 -957.657845741022 -0.000053601515 -957.657867276390 -0.000021535368 -957.657870996268 -0.000003719878 -957.657959569082 -0.000088572814 -957.657959641663 -0.000000072580 -957.657959714004 -0.000000072341 -957.657959805607 -0.000000091603 -957.657959820169 -0.000000014562 -957.657959821283 -0.000000001114 -957.657959821381 -0.000000000098 -957.657959821393 -0.000000000012 -957.657959821386 0.000000000006 -957.657959821 19 9.541388166020e+02 -5.190604371233e+03 1.801775551046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28018940e+00 1.66322332e-01 -2.79243063e-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 25 26 27 28 29 30 31 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.059070067 0.015032493 -0.003039540 0.007911515 -0.079994169 -0.008872211 0.029513985 0.074811587 0.009924625 -0.002239738 -0.000170424 0.000129871 0.009731577 -0.005428970 0.001291373 -0.000876386 0.006196539 -0.000987396 0.009738344 0.014735723 -0.002888177 -0.009927099 -0.005096586 0.001006416 -0.011607182 0.013301241 -0.002649886 -0.005758135 0.006236704 -0.002796944 -0.016863468 0.007939712 -0.001525582 -0.004527396 -0.009197341 0.001637360 -0.000728150 -0.015611855 0.004495648 0.003710504 -0.001419582 0.000272637 0.005833878 -0.009808040 0.001933609 -0.037398085 -0.003890957 0.000829565 -0.003619886 -0.009811652 0.001948781 -0.007775537 0.087143826 0.009000828 -0.031365809 -0.081950433 -0.010027228 0.002205618 -0.021523223 -0.002190496 0.008016765 0.019988431 0.002417991 0.000060068 0.000021803 -0.000187507 0.000115870 0.000218065 -0.000085942 -0.000070030 -0.001553093 0.000250569 0.000707470 -0.004278395 0.000912736 0.000718479 0.002889469 -0.000543775 0.003873131 0.003608194 -0.000732434 -0.000490066 -0.004342370 0.000849389 0.004847395 0.000107803 -0.000027470 -0.006875215 -0.002479773 -0.000562875 -0.005932482 0.004325272 0.000216064 0.087143826 0.019928732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -957.673669990120 -957.675265635539 -0.001595645419 -957.675239028599 0.000026606941 -957.675276332870 -0.000037304271 -957.675278193901 -0.000001861031 -957.675324976872 -0.000046782970 -957.675322662001 0.000002314870 -957.675325324977 -0.000002662976 -957.675325304929 0.000000020048 -957.675325349108 -0.000000044179 -957.675325354664 -0.000000005556 -957.675325354919 -0.000000000255 -957.675325354924 -0.000000000005 -957.675325354951 -0.000000000026 -957.675325355 14 9.531368121442e+02 -5.159979438542e+03 1.786995139751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.273185 -18.789561 -18.789414 -14.076094 -10.044717 -10.044589 -9.993056 -9.966184 -9.960684 -9.960169 -9.930483 -9.924930 -9.923535 -9.923210 -9.922570 -9.921972 -9.921941 -9.921256 -9.918289 -9.918101 -9.917637 -1.100728 -1.004774 -0.988522 -0.905905 -0.823664 -0.797064 -0.771338 -0.735960 -0.707994 -0.691423 -0.663059 -0.643993 -0.636901 -0.602525 -0.576451 -0.563856 -0.544490 -0.533857 -0.513496 -0.480811 -0.468385 -0.460142 -0.457154 -0.443784 -0.437570 -0.421474 -0.413336 -0.409803 -0.406901 -0.400914 -0.400273 -0.387940 -0.386022 -0.383434 -0.379911 -0.371315 -0.355908 -0.341533 -0.338995 -0.329358 -0.322940 -0.311586 -0.302884 -0.290549 -0.284876 -0.260997 -0.245983 -0.240969 -0.239213 -0.231373 -0.199059 -0.151076 -0.075037 -0.057911 -0.041136 -0.026516 -0.004637 0.004591 0.044963 0.067143 0.069221 0.090661 0.092331 0.101902 0.107147 0.112021 0.118316 0.121283 0.123977 0.133176 0.135188 0.141554 0.152512 0.156892 0.175040 0.177425 0.180902 0.195345 0.207161 0.209535 0.218493 0.222314 0.233321 0.235127 0.241361 0.251399 0.260349 0.266017 0.273327 0.276435 0.288333 0.292224 0.297103 0.300532 0.302209 0.310147 0.322219 0.331575 0.333585 0.335802 0.339229 0.342778 0.350499 0.351192 0.355146 0.359277 0.369059 0.379412 0.380478 0.382891 0.387961 0.397077 0.402612 0.406231 0.413310 0.419926 0.423655 0.428821 0.432638 0.441058 0.452639 0.459071 0.462400 0.465548 0.476786 0.492924 0.508810 0.512927 0.519697 0.525344 0.535237 0.558274 0.578476 0.597506 0.600466 0.606307 0.621813 0.625402 0.637604 0.663631 0.677805 0.686964 0.704737 0.717524 0.724388 0.740633 0.756809 0.776291 0.783248 0.813618 0.821879 0.834836 0.843742 0.866785 0.881940 0.897008 0.902227 0.909358 0.917735 0.928298 0.950351 0.958448 0.967745 0.974406 1.005225 1.026308 1.034361 1.045869 1.049920 1.084476 1.099802 1.113459 1.139009 1.150814 1.170223 1.188608 1.200892 1.239700 1.288303 1.313035 1.369402 1.384801 1.435141 1.450375 1.463350 1.645654 1.659440 1.931250 22.240911 22.328832 22.414812 22.420222 22.472118 22.502428 22.559381 22.576735 22.610271 22.633211 22.652508 22.661715 22.698154 22.723007 22.738348 22.777901 22.810857 31.495457 41.508554 41.516709 52.991080 37.167976 29.116800 29.116787 22.044323 15.956993 15.957127 15.957643 15.956813 15.952969 15.955355 15.953373 15.952750 15.952460 15.954654 15.951960 15.953293 15.954847 15.955538 15.952827 15.954455 15.954481 3.672179 2.414639 2.673466 2.177552 1.474670 1.557220 1.621374 1.590988 1.664145 1.640590 1.825681 1.669207 1.844668 1.667516 1.483645 1.514078 1.695453 1.662084 1.509550 1.284356 1.789885 1.804677 1.378968 1.611717 1.455468 1.648750 0.961103 1.317660 1.520099 1.361601 2.228466 2.137462 1.954392 1.596595 1.388552 1.744349 1.798950 1.191904 1.649592 2.159694 1.455284 1.482177 2.068520 1.390827 1.838530 2.280316 1.643590 1.206066 2.416726 1.236176 1.533822 1.936226 1.592262 1.360966 1.499872 1.934670 1.837365 1.996138 2.402318 1.708535 1.551541 1.550846 1.182532 1.446326 1.630085 1.922701 1.309862 1.296831 1.383138 1.591499 1.566049 1.531740 1.439550 1.364642 1.415960 1.592225 1.401723 1.430705 1.554330 1.687418 1.601551 1.471304 1.688144 1.587744 1.608269 1.219949 2.043137 1.538312 1.405513 1.620149 1.319019 1.409577 1.501385 1.718508 1.978607 1.769089 1.426383 1.588022 1.700151 1.396359 1.653138 1.704264 1.608026 1.711698 1.630674 1.924039 1.758329 2.030133 1.922592 1.509511 1.915023 1.778652 2.059759 2.054309 1.890634 2.263002 1.769718 1.945123 2.075610 2.676516 2.357655 1.940604 1.819283 2.224031 1.657477 3.072480 1.825046 1.688135 2.251855 1.924740 1.930912 2.370204 2.279830 2.729211 3.024274 2.382084 2.826213 2.677892 2.959774 2.347118 2.272140 2.243118 2.229548 2.569715 2.663504 2.315180 2.659075 2.648247 2.436236 2.514249 2.339221 2.504708 2.577460 2.586566 2.862825 3.288965 2.908338 2.906623 2.921646 2.781242 2.865508 2.987951 2.870031 2.744658 2.919138 2.921129 3.007282 3.022063 2.934704 2.813966 2.717828 3.174204 2.859620 2.779135 2.930166 2.853309 2.822861 2.960970 2.768571 2.729945 2.927714 3.005221 3.276083 3.037014 3.521639 5.156506 5.171554 6.418756 57.409786 57.409391 57.412093 57.405697 57.381695 57.410720 57.406605 57.404787 57.410819 57.412578 57.391374 57.397894 57.390738 57.395330 57.403146 57.387039 57.382940 80.073667 105.843545 105.844312 135.434790 9.531368121442D+02 PT2663.900S 2018-01-19T02:57:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.172129 -0.147522 -0.152082 -0.377807 0.316712 -0.700102 0.201819 0.335451 0.189249 -0.597266 0.508649 -0.430135 -0.394925 -0.618460 -0.359649 0.355231 -0.420884 0.159129 0.163308 -0.261615 -0.260977 0.250644 0.249448 0.297942 0.245761 0.284851 0.273227 0.248224 0.256063 0.279013 0.278833 0.00000 -10.04459 -9.99306 -9.96618 -9.96068 -9.96017 -9.93048 -9.92493 -9.92353 -9.92321 -9.92257 -9.92197 -9.92194 -9.92126 -9.91829 -9.91810 -9.91764 -1.10073 -1.00477 -0.98852 -0.90591 -0.82366 -0.79706 -0.77134 -0.73596 -0.70799 -0.69142 -0.66306 -0.64399 -0.63690 -0.60252 -0.57645 -0.56386 -0.54449 -0.53386 -0.51350 -0.48081 -0.46839 -0.46014 -0.45715 -0.44378 -0.43757 -0.42147 -0.41334 -0.40980 -0.40690 -0.40091 -0.40027 -0.38794 -0.38602 -0.38343 -0.37991 -0.37132 -0.35591 -0.34153 -0.33899 -0.32936 -0.32294 -0.31159 -0.30288 -0.29055 -0.28488 -0.26100 -0.24598 -0.24097 -0.23921 -0.23137 -0.19906 -0.15108 -0.07504 -0.05791 -0.04114 -0.02652 -0.00464 0.00459 0.04496 0.06714 0.06922 0.09066 0.09233 0.10190 0.10715 0.11202 0.11832 0.12128 0.12398 0.13318 0.13519 0.14155 0.15251 0.15689 0.17504 0.17743 0.18090 0.19535 0.20716 0.20954 0.21849 0.22231 0.23332 0.23513 0.24136 0.25140 0.26035 0.26602 0.27333 0.27644 0.28833 0.29222 0.29710 0.30053 0.30221 0.31015 0.32222 0.33157 0.33358 0.33580 0.33923 0.34278 0.35050 0.35119 0.35515 0.35928 0.36906 0.37941 0.38048 0.38289 0.38796 0.39708 0.40261 0.40623 0.41331 0.41993 0.42366 0.42882 0.43264 0.44106 0.45264 0.45907 0.46240 0.46555 0.47679 0.49292 0.50881 0.51293 0.51970 0.52534 0.53524 0.55827 0.57848 0.59751 0.60047 0.60631 0.62181 0.62540 0.63760 0.66363 0.67780 0.68696 0.70474 0.71752 0.72439 0.74063 0.75681 0.77629 0.78325 0.81362 0.82188 0.83484 0.84374 0.86678 0.88194 0.89701 0.90223 0.90936 0.91773 0.92830 0.95035 0.95845 0.96774 0.97441 1.00523 1.02631 1.03436 1.04587 1.04992 1.08448 1.09980 1.11346 1.13901 1.15081 1.17022 1.18861 1.20089 1.23970 1.28830 1.31303 1.36940 1.38480 1.43514 1.45038 1.46335 1.64565 1.65944 1.93125 22.24091 22.32883 22.41481 22.42022 22.47212 22.50243 22.55938 22.57673 22.61027 22.63321 22.65251 22.66172 22.69815 22.72301 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 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1.11490 1.40556 1.39564 0.35659 0.49202 0.50827 1.13256 0.85910 0.98278 0.85323 1.32597 1.04567 0.98989 0.41738 0.22984 0.33821 1.13256 0.85910 0.98228 0.85457 1.29205 1.08294 0.98713 0.39014 0.26055 0.33677 1.15921 0.83097 0.82092 0.75464 0.97212 0.99241 1.11994 0.15642 0.14326 0.40627 1.17437 0.81372 0.75215 0.44118 0.92360 0.88871 0.77554 -0.11713 -0.13771 0.18696 1.17420 0.81414 0.72039 0.69276 0.85525 0.91520 0.93307 0.18393 0.16153 0.24031 1.17434 0.81372 0.75330 0.46771 0.90897 0.91427 0.78938 -0.05987 -0.15152 0.19372 1.17440 0.81376 0.75375 0.43097 0.91477 0.89475 0.76965 -0.09243 -0.14883 0.18536 1.17433 0.81374 0.75169 0.46286 0.91138 0.90768 0.79650 -0.06318 -0.14263 0.19346 1.17430 0.81393 0.74480 0.60918 0.92455 0.93038 0.78405 0.12951 0.22743 0.23377 1.17435 0.81411 0.76056 0.30797 0.78649 0.94979 0.84339 -0.13555 -0.19577 0.16376 1.17435 0.81402 0.74756 0.56416 0.91616 0.92771 0.77899 0.08974 0.15143 0.23662 1.17436 0.81404 0.75164 0.55935 0.93430 0.91311 0.77337 0.09904 0.13052 0.22929 1.17429 0.81405 0.74347 0.58959 0.91605 0.92812 0.80504 0.13787 0.22669 0.24624 1.17436 0.81404 0.74964 0.54976 0.90985 0.93192 0.77520 0.04965 0.16918 0.23530 1.17454 0.81397 0.78168 0.32153 0.68823 0.94558 0.84572 0.00838 -0.10137 0.17529 1.17434 0.81413 0.74927 0.55007 0.93554 0.90037 0.79446 0.11490 0.11047 0.24342 1.17457 0.81408 0.79842 0.24435 0.88665 0.84618 0.74654 0.10194 0.08549 0.15277 1.17457 0.81408 0.79832 0.24474 0.90241 0.82930 0.74775 0.07936 0.10527 0.15227 1.17445 0.81407 0.76355 0.55361 0.92252 0.90865 0.76271 0.13590 0.02384 0.19407 1.17444 0.81407 0.76356 0.55349 0.90463 0.92846 0.76110 0.10739 0.05522 0.19048 0.50413 0.24184 0.50474 0.24413 0.51198 0.20989 0.51546 0.24186 0.51212 0.22070 0.51007 0.21960 0.51518 0.23905 0.50955 0.23487 0.50619 0.21541 0.50620 0.21561 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.207503 -0.174626 -0.178092 -0.356144 0.298609 -0.690778 0.195968 0.303860 0.194178 -0.571897 0.530890 -0.400740 -0.379022 -0.581401 -0.358889 0.346448 -0.386988 0.149007 0.151916 -0.253373 -0.252846 0.254032 0.251129 0.278132 0.242681 0.267186 0.270328 0.245768 0.255584 0.278399 0.278183 0.00000 -1.25890307e+00 1.13934872e-01 -1.83410442e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1998 0.2896 -0.0466 3.2132 -111.3201 -117.3584 -123.0516 -6.4183 0.6745 -9.7382 5.9232 -0.1150 -5.8082 -6.4183 0.6745 -9.7382 -311.5759 -3.6567 -3.9016 62.1524 -4.1200 8.8974 4.3684 3.6044 3.9123 7.1194 -9134.5363 -1199.3169 -248.7729 -325.9218 66.8737 -2.8433 -59.3059 -9.1321 5.6008 -1745.4427 -1665.5512 -251.3194 -76.1231 -4.5002 11.6162 0 -957.6753254 3.738E-9 6.962E-5 4.4037654,-0.0854987,-4.3182667,-4.7718158,0.5014641,-7.2400857 C01 [X(C17H10F1N1O2)] -1.2589031 0.1139349 -0.018341 @ -0.000106615 -0.000008308 0.000004001 0.000023403 -0.000169796 -0.000061516 0.000050671 0.000152270 0.000089390 0.000033289 0.000025172 0.000004421 0.000026871 0.000018400 0.000002565 -0.000005626 0.000030583 -0.000018281 0.000035012 0.000080534 -0.000026692 0.000030048 0.000011472 -0.000001055 -0.000106588 0.000033320 -0.000001394 0.000044223 -0.000003788 -0.000013700 -0.000157261 0.000021576 -0.000006714 -0.000024839 -0.000046628 0.000015211 0.000012371 -0.000046447 0.000010121 -0.000171364 -0.000108196 0.000028469 0.000069494 -0.000034964 0.000008996 0.000384561 0.000117449 -0.000033405 -0.000173318 -0.000026119 0.000011314 0.000020708 0.000119264 0.000054546 -0.000015654 -0.000134200 -0.000074030 0.000015413 -0.000099232 -0.000015316 0.000041871 0.000085387 0.000017293 -0.000001503 0.000003500 -0.000001478 0.000000918 0.000008607 0.000000910 -0.000028367 0.000003665 -0.000005346 -0.000009762 -0.000019759 0.000004503 -0.000008996 -0.000009171 0.000007617 0.000039393 0.000040462 -0.000011984 0.000033220 -0.000024296 0.000008432 0.000022529 -0.000026954 0.000008608 -0.000036166 0.000002281 -0.000003966 -0.000037937 0.000003916 -0.000001519 269.18580319999984 AuxInfo=1/0/N:17,13,15,12,20,21,6,14,10,8,5,16,11,9,7,18,19,1,4,2,3/E:(5,6)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:31FO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4s10;s7;s11s12;s8;s9;s1s14;s15s16;s2s4;s3s4;s18;s19s20;s6;s6;s10;s12;s13;s14;s15;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000241812 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H10FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.18580319999984 0 1 AuxInfo=1/0/N:17,13,15,12,20,21,6,14,10,8,5,16,11,9,7,18,19,1,4,2,3/E:(5,6)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:31FO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4s10;s7;s11s12;s8;s9;s1s14;s15s16;s2s4;s3s4;s18;s19s20;s6;s6;s10;s12;s13;s14;s15;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10563.inp" -scrdir="/scratch/" chk=000241812-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 000241812 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000387 0.000070 0.009530 0.001868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.560570e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.1721365333 230 544 230 72 72 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:17,13,15,12,20,21,6,14,10,8,5,16,11,9,7,18,19,1,4,2,3/E:(5,6)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:31FO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4s10;s7;s11s12;s8;s9;s1s14;s15s16;s2s4;s3s4;s18;s19s20;s6;s6;s10;s12;s13;s14;s15;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.793954 0.000000 10.091268 4.721656 0.000000 9.744143 2.402376 2.401566 0.000000 6.054309 5.249004 4.274333 3.743002 0.000000 5.058304 6.705947 5.171430 5.108184 1.524126 0.000000 5.640666 5.252947 5.264068 4.256104 1.427753 2.419311 0.000000 3.686322 7.403736 6.469889 6.113195 2.382311 1.523679 2.356074 0.000000 4.189423 6.667127 6.505246 5.706913 2.356822 2.421147 1.473724 1.430207 0.000000 7.445732 4.297640 3.011985 2.471975 1.401538 2.639966 2.463340 3.762760 3.690269 0.000000 8.336527 3.021437 3.017593 1.439883 2.425096 3.891562 2.816274 4.745301 4.269048 1.420171 0.000000 6.782385 4.285327 5.273841 3.764424 2.459317 3.755037 1.411534 3.743129 2.629116 2.857571 2.453569 0.000000 8.051606 3.019180 4.293599 2.471000 2.816897 4.325582 2.435406 4.739983 3.862195 2.469781 1.419778 1.410222 0.000000 2.419056 8.781697 7.734569 7.507881 3.767167 2.645056 3.692230 1.405266 2.466132 5.123357 6.149063 5.029087 6.112041 0.000000 3.707170 7.514504 7.803346 6.846200 3.743648 3.761260 2.626983 2.469138 1.413021 5.025915 5.413383 3.333141 4.722019 2.869202 0.000000 1.412113 9.396468 8.819147 8.364453 4.713647 3.869314 4.230560 2.398617 2.777357 6.113802 6.947479 5.377189 6.639514 1.408625 2.425906 0.000000 2.418594 8.877067 8.886611 8.119671 4.745864 4.337480 3.863571 2.830294 2.438183 6.114023 6.679820 4.725117 6.096074 2.484839 1.413279 1.408110 0.000000 10.795879 1.253238 3.551927 1.435842 4.926039 6.339894 5.218213 7.240378 6.681776 3.750053 2.556602 4.449790 3.069322 8.639180 7.693241 9.400373 9.025616 0.000000 10.453782 3.551644 1.253693 1.435170 4.434602 5.582050 5.224155 6.782563 6.602575 3.066597 2.554612 4.948782 3.747652 8.128031 7.834970 9.119170 9.030698 2.339013 0.000000 12.071256 2.472625 3.539613 2.355690 6.072106 7.392821 6.545619 8.443422 8.008748 4.760959 3.757739 5.863506 4.469141 9.834253 9.085612 10.688981 10.396178 1.505401 2.332809 0.000000 11.895016 3.539561 2.472870 2.355580 5.847928 7.028888 6.548363 8.219591 7.970477 4.467732 3.757001 6.091387 4.760212 9.577751 9.155666 10.546485 10.398704 2.333333 1.505083 1.358465 0.000000 5.364216 7.272319 4.978126 5.402621 2.191624 1.107493 3.180536 2.192326 3.183139 3.010100 4.315798 4.444443 4.894445 3.015594 4.453107 4.302516 4.911941 6.746153 5.619983 7.652283 7.104105 0.000000 5.359813 6.930136 5.455977 5.408664 2.194309 1.107478 3.185315 2.191920 3.186025 3.008001 4.320926 4.450585 4.903649 3.011619 4.455227 4.299822 4.911753 6.569028 5.838879 7.566113 7.209885 1.775697 0.000000 7.968835 4.771473 2.482832 2.700771 2.177943 2.934737 3.459369 4.312961 4.533386 1.092655 2.185708 3.950176 3.458709 5.570481 5.920377 6.711256 6.895428 4.014876 2.808306 4.734215 4.198904 3.055237 3.052858 0.000000 6.846833 4.748520 6.267955 4.639779 3.459988 4.607209 2.188398 4.285847 2.955569 3.952656 3.442772 1.095139 2.170703 5.419711 3.177054 5.489193 4.582408 5.121807 5.876943 6.563516 6.921295 5.315590 5.321942 5.045233 0.000000 8.954366 2.481383 4.760245 2.688747 3.909022 5.416843 3.427858 5.771115 4.784604 3.454247 2.178576 2.173606 1.092226 7.119954 5.468171 7.547264 6.874435 2.799409 4.002848 4.189273 4.722883 5.971204 5.979515 4.354211 2.497585 0.000000 2.640875 9.482258 8.023919 8.055860 4.345633 2.971127 4.555264 2.199843 3.474677 5.600795 6.770613 5.940930 6.914670 1.093878 3.962490 2.174988 3.463413 9.246162 8.534447 10.353853 9.992525 3.094700 3.088009 5.856395 6.423721 7.960576 0.000000 4.590094 7.280147 8.107028 6.903609 4.280786 4.609186 2.949691 3.467416 2.188863 5.410638 5.518797 3.173684 4.576027 3.964122 1.094930 3.420710 2.175000 7.596732 8.001679 9.032135 9.232994 5.319785 5.322739 6.401938 2.665316 5.134230 5.057316 0.000000 2.629440 9.643821 9.896769 9.039995 5.787110 5.430933 4.802460 3.923119 3.443607 7.133797 7.604904 5.494596 6.897185 3.458776 2.196275 2.167697 1.093613 9.877351 10.001099 11.279491 11.342616 5.988247 5.987899 7.951420 5.168192 7.581967 4.339488 2.532991 0.000000 13.032043 2.829677 4.581156 3.386536 7.078113 8.416680 7.476065 9.432921 8.941055 5.793147 4.739199 6.698662 5.302491 10.825781 9.963232 11.643625 11.296245 2.271930 3.404230 1.089885 2.218503 8.716140 8.557001 5.783195 7.306784 4.868434 11.366051 9.842094 12.147157 0.000000 12.700246 4.581078 2.830060 3.386348 6.685694 7.760963 7.480854 9.024482 8.871603 5.300120 4.737968 7.097663 5.791782 10.350528 10.091930 11.377921 11.300870 3.404754 2.271768 2.218556 1.089885 7.720907 7.911634 4.876566 7.945959 5.771641 10.692443 10.211740 12.265298 2.748712 0.000000 C17H10FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:17,13,15,12,20,21,6,14,10,8,5,16,11,9,7,18,19,1,4,2,3/E:(5,6)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:31FO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4s10;s7;s11s12;s8;s9;s1s14;s15s16;s2s4;s3s4;s18;s19s20;s6;s6;s10;s12;s13;s14;s15;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0655515 0.1289668 0.1175935 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= 10731 NPrTT= 56416 LenC2= 9047 LenP2D= 29762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.88D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 219 219 219 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -957.331278523322 -957.411774533407 -0.080496010085 -957.548448766479 -0.136674233072 -956.877218628965 0.671230137514 -957.624143471015 -0.746924842049 -957.673833797396 -0.049690326382 -957.675185720115 -0.001351922719 -957.675243024659 -0.000057304544 -957.675273447717 -0.000030423058 -957.675282538622 -0.000009090905 -957.675324238130 -0.000041699508 -957.675324207894 0.000000030236 -957.675324397726 -0.000000189832 -957.675324456612 -0.000000058886 -957.675324480862 -0.000000024251 -957.675324482014 -0.000000001151 -957.675324482219 -0.000000000205 -957.675324482216 0.000000000003 -957.675324482220 -0.000000000005 -957.675324482 19 9.531368110339e+02 -5.159979376704e+03 1.786995104654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035402. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.19D-14 1.04D-09 XBig12= 7.66D+02 2.26D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.19D-14 1.04D-09 XBig12= 3.46D+02 3.38D+00. 93 vectors produced by pass 2 Test12= 1.19D-14 1.04D-09 XBig12= 3.00D+00 2.05D-01. 93 vectors produced by pass 3 Test12= 1.19D-14 1.04D-09 XBig12= 3.81D-03 5.29D-03. 86 vectors produced by pass 4 Test12= 1.19D-14 1.04D-09 XBig12= 8.34D-07 8.02D-05. 20 vectors produced by pass 5 Test12= 1.19D-14 1.04D-09 XBig12= 5.34D-11 5.80D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.04D-09 XBig12= 9.32D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 481 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.414 -0.452 195.973 -2.639 -3.182 90.227 562.241 -19.621 530.242 -9.554 19.225 165.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2396.600S 2018-01-19T03:07:52.000+01:00 -24.27318 -18.78956 -18.78941 -14.07609 -10.04472 -10.04459 -9.99306 -9.96618 -9.96068 -9.96017 -9.93048 -9.92493 -9.92353 -9.92321 -9.92257 -9.92197 -9.92194 -9.92126 -9.91829 -9.91810 -9.91764 -1.10073 -1.00477 -0.98852 -0.90591 -0.82366 -0.79706 -0.77134 -0.73596 -0.70799 -0.69142 -0.66306 -0.64399 -0.63690 -0.60252 -0.57645 -0.56386 -0.54449 -0.53386 -0.51350 -0.48081 -0.46839 -0.46014 -0.45715 -0.44378 -0.43757 -0.42147 -0.41334 -0.40980 -0.40690 -0.40091 -0.40027 -0.38794 -0.38602 -0.38343 -0.37991 -0.37132 -0.35591 -0.34153 -0.33899 -0.32936 -0.32294 -0.31159 -0.30288 -0.29055 -0.28488 -0.26100 -0.24598 -0.24097 -0.23921 -0.23137 -0.19906 -0.15108 -0.07504 -0.05791 -0.04114 -0.02652 -0.00464 0.00459 0.04496 0.06714 0.06922 0.09066 0.09233 0.10190 0.10715 0.11202 0.11832 0.12128 0.12398 0.13318 0.13519 0.14155 0.15251 0.15689 0.17504 0.17743 0.18090 0.19534 0.20716 0.20954 0.21849 0.22231 0.23332 0.23513 0.24136 0.25140 0.26035 0.26602 0.27333 0.27643 0.28833 0.29222 0.29710 0.30053 0.30221 0.31015 0.32222 0.33157 0.33359 0.33580 0.33923 0.34278 0.35050 0.35119 0.35515 0.35928 0.36906 0.37941 0.38048 0.38289 0.38796 0.39708 0.40261 0.40623 0.41331 0.41993 0.42366 0.42882 0.43264 0.44106 0.45264 0.45907 0.46240 0.46555 0.47678 0.49292 0.50881 0.51293 0.51970 0.52534 0.53524 0.55827 0.57848 0.59751 0.60047 0.60631 0.62181 0.62540 0.63760 0.66363 0.67780 0.68696 0.70474 0.71752 0.72439 0.74063 0.75681 0.77629 0.78325 0.81362 0.82188 0.83484 0.84374 0.86678 0.88194 0.89701 0.90223 0.90936 0.91773 0.92830 0.95035 0.95845 0.96774 0.97441 1.00522 1.02631 1.03436 1.04587 1.04992 1.08447 1.09980 1.11346 1.13901 1.15082 1.17022 1.18861 1.20089 1.23970 1.28830 1.31303 1.36940 1.38480 1.43514 1.45037 1.46335 1.64565 1.65944 1.93125 22.24091 22.32883 22.41481 22.42022 22.47212 22.50243 22.55938 22.57673 22.61027 22.63321 22.65251 22.66172 22.69815 22.72301 22.73835 22.77790 22.81086 31.49546 41.50855 41.51671 52.99108 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.207503 -0.174627 -0.178093 -0.356143 0.298605 -0.690776 0.195970 0.303863 0.194176 -0.571893 0.530891 -0.400742 -0.379027 -0.581401 -0.358891 0.346450 -0.386986 0.149007 0.151918 -0.253370 -0.252849 0.254032 0.251130 0.278130 0.242681 0.267186 0.270328 0.245769 0.255583 0.278398 0.278184 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F O O N C C C C C C C C C C C C C C C C C -0.207503 -0.174627 -0.178093 -0.356143 0.298605 -0.185613 0.195970 0.303863 0.194176 -0.293763 0.530891 -0.158061 -0.111841 -0.311073 -0.113122 0.346450 -0.131403 0.149007 0.151918 0.025028 0.025335 0.00000 -1.25853360e+00 -1.17758668e-01 1.96136631e-02 3.32413976e+02 -4.52446748e-01 1.95972802e+02 -2.63918083e+00 -3.18165514e+00 9.02267687e+01 -7.7471 -2.4401 -0.0006 0.0004 0.0006 2.8810 32.1436 37.3391 77.8693 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1369 37.3145 77.8691 89.3896 123.7935 142.3317 182.4269 196.0073 218.6633 239.1190 282.1535 288.0140 328.0264 356.8693 397.5400 415.0257 422.2884 440.0292 458.2469 511.0411 527.2958 553.6045 566.2827 579.7690 597.9756 617.9761 628.9335 680.8586 683.7198 705.5385 712.7337 734.2541 754.4582 758.0567 818.2263 823.9802 835.9268 847.3527 860.7718 886.7087 917.2199 941.9761 946.2098 953.7953 964.1799 972.7059 996.6044 1004.3290 1058.4678 1092.3499 1096.1256 1124.5685 1134.7010 1135.3161 1158.2317 1198.2864 1206.5165 1214.5590 1255.0758 1284.3722 1286.6711 1306.1627 1349.8180 1377.9584 1383.5448 1425.0925 1438.5448 1452.7204 1463.2717 1494.9078 1589.4259 1591.4676 1596.7384 1622.3917 1624.1044 1629.8577 1675.7551 2986.9044 3031.8858 3140.4341 3145.1916 3164.0387 3173.3767 3178.3597 3186.2826 3206.8911 3235.3356 7.3717 6.1314 6.3280 7.8232 7.6599 4.9369 7.9625 8.0636 7.6635 2.2259 4.2396 6.7953 8.1724 8.4976 5.6748 5.5546 2.6827 3.2615 9.1827 3.9942 3.3774 5.1173 4.3634 7.2883 3.1982 7.5799 2.4887 6.6425 7.5006 3.5889 5.8082 7.1028 5.8237 3.2588 1.4843 1.7434 1.6787 5.1079 1.4640 1.4411 3.7879 1.3115 1.4183 1.5617 1.8297 3.5252 6.8346 4.2310 1.2551 2.5490 2.8030 1.7321 1.1684 1.6765 1.5528 2.0502 1.7243 3.4085 1.9937 1.6752 1.7182 1.9536 6.8510 7.6510 4.2526 1.1383 4.8635 4.7688 2.7555 3.9084 7.2735 7.0057 7.7627 10.6724 7.9124 7.4045 11.4914 1.0609 1.0994 1.0906 1.0899 1.0933 1.0928 1.0959 1.0948 1.0894 1.1110 0.0045 0.0050 0.0226 0.0368 0.0692 0.0589 0.1561 0.1825 0.2159 0.0750 0.1989 0.3321 0.5181 0.6376 0.5284 0.5637 0.2819 0.3721 1.1361 0.6146 0.5533 0.9240 0.8244 1.4434 0.6738 1.7055 0.5800 1.8142 2.0659 1.0526 1.7384 2.2562 1.9531 1.1033 0.5855 0.6974 0.6911 2.1608 0.6391 0.6676 1.8776 0.6857 0.7482 0.8371 1.0022 1.9652 3.9995 2.5144 0.8285 1.7920 1.9842 1.2906 0.8864 1.2731 1.2273 1.7345 1.4788 2.9624 1.8503 1.6282 1.6759 1.9638 7.3545 8.5594 4.7962 1.3620 5.9298 5.9296 3.4761 5.1462 10.8261 10.4543 11.6609 16.5510 12.2966 11.5890 19.0128 5.5768 5.9542 6.3371 6.3523 6.4486 6.4841 6.5227 6.5486 6.6010 6.8517 0.2621 0.1672 3.1110 2.4659 5.1743 1.5282 1.0973 0.4188 1.1970 10.3767 0.0756 1.6255 1.2820 18.2148 4.1579 5.7966 10.0731 0.8905 3.2428 0.5641 1.6392 1.1230 3.1814 2.1206 0.3353 19.5139 6.9981 3.1830 38.1222 17.0513 7.2182 2.3028 2.9303 2.4376 17.3034 92.8493 31.2377 4.9092 30.9559 2.9079 27.7753 0.0822 1.9418 3.3218 12.0031 8.9297 8.0104 14.5081 34.5015 35.7293 45.2077 24.0910 0.0973 0.6619 15.5948 7.7387 46.4464 12.5419 71.4887 21.1150 1.6314 11.5264 360.4915 19.6287 1.1415 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