Gaussian 09 GINC-KIMIK2064 CBGUSER 000250539 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:18,7,14,17,15,16,11,12,13,5,6,10,8,9,4,3,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,16.1/rA:36OOO1CCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1s2;s3s4;s9;s8;s10;s10;s11;s12;s13;s15s16;s14;s5;s5;s6;s6;s7;s7;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25151.inp" -scrdir="/scratch/" chk=000250539.chk nprocshared=4 mem=3GB #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 000250539 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 16 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 4 8 6 8 9 5 7 9 6 19 20 21 22 23 24 25 11 26 10 12 13 14 27 15 28 16 29 18 30 17 31 17 32 33 34 35 36 1.4439 1.4429 1.443 1.4367 1.215 1.5402 1.5243 1.5635 1.5282 1.1107 1.1066 1.1038 1.1056 1.0925 1.0991 1.1022 1.4968 1.1079 1.4866 1.4092 1.402 1.3361 1.0918 1.3943 1.0943 1.3986 1.0986 1.489 1.0948 1.4003 1.0883 1.3973 1.0886 1.0895 1.1005 1.0986 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 4 6 1 1 1 5 5 7 4 4 4 6 6 19 2 2 2 5 5 21 4 4 4 23 23 24 1 1 1 2 2 11 3 3 4 9 9 12 8 8 14 10 10 15 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 14 34 34 35 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 18 18 18 8 8 5 7 9 7 9 9 6 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 2 11 26 11 26 26 4 10 10 12 13 13 14 27 27 15 28 28 16 29 29 18 30 30 17 31 31 17 32 32 16 33 33 34 35 36 35 36 36 115.9763 113.4203 110.6971 109.2239 104.2534 113.4113 108.5832 110.2781 110.8927 109.7396 110.2871 108.961 110.8736 105.9559 110.1105 109.0665 102.2015 112.5893 112.4026 109.9436 112.9277 110.5145 111.0086 107.8742 107.7838 106.4574 108.7099 105.238 109.4441 107.6951 110.1049 115.3838 117.6713 121.3132 120.9452 117.0459 123.5764 119.3771 122.659 113.7619 123.5745 120.4097 119.0655 120.5248 120.0687 120.3072 119.618 123.5868 121.2169 115.1946 119.8596 120.0517 120.0887 120.2428 119.6446 120.1123 120.0415 119.9042 120.0542 110.7916 113.2062 111.1604 107.0217 107.1606 107.2031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 8 8 8 4 4 4 8 8 8 6 6 6 1 1 1 7 7 7 9 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 7 7 4 4 4 19 19 19 20 20 20 1 1 2 2 26 26 3 3 4 4 9 9 13 13 9 9 12 12 8 8 27 27 10 10 28 28 10 10 29 29 11 11 11 30 30 30 12 12 31 31 13 13 32 32 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 8 8 8 6 6 6 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17 5 7 9 2 11 26 5 21 22 1 11 26 6 19 20 6 19 20 6 19 20 23 24 25 23 24 25 23 24 25 3 10 3 10 3 10 2 21 22 2 21 22 2 21 22 14 27 14 27 14 27 12 13 12 13 15 28 15 28 16 29 16 29 18 30 18 30 17 31 17 31 17 32 17 32 34 35 36 34 35 36 16 33 16 33 15 33 15 33 -51.2841 74.2768 -167.8651 56.9668 172.1086 -63.3266 58.8047 -65.2067 178.4358 -60.2773 -173.8134 59.606 46.4572 -73.9721 169.6673 -76.7134 162.8573 46.4967 160.3294 39.9001 -76.4605 -83.2975 37.6392 155.5256 40.6793 161.616 -80.4976 162.6975 -76.3658 41.5206 -142.6201 40.3891 99.3379 -77.653 -25.4893 157.5198 -50.3732 71.5726 -163.6007 70.5175 -167.5368 -42.7101 -173.2446 -51.2989 73.5278 -155.3165 23.9312 -39.4748 139.7729 83.9437 -96.8085 4.8058 -174.913 -178.3137 1.9676 -179.5135 0.4553 0.2176 -179.8137 179.4252 -1.4731 -0.2873 178.8144 -179.2821 1.203 1.5443 -177.9707 -0.03 -179.9594 -179.9983 0.0723 0.1712 179.9581 -178.9367 0.8502 -118.361 1.8693 122.6007 61.1806 -178.589 -57.8577 -0.0888 179.9919 179.8406 -0.0787 0.0185 179.9377 -179.7675 0.1518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9536 LenP2D= 31040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.71D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00174 0.00423 0.00587 0.00901 0.01174 0.01328 0.01728 0.01742 0.01762 0.01992 0.02016 0.02061 0.02099 0.02104 0.02114 0.02117 0.02128 0.02309 0.03038 0.03648 0.03936 0.04360 0.04870 0.05231 0.05521 0.05852 0.05933 0.06157 0.06699 0.07182 0.07373 0.07432 0.07977 0.08132 0.09935 0.10058 0.11434 0.12010 0.14203 0.15081 0.15548 0.15882 0.15960 0.15997 0.15999 0.16001 0.16001 0.16013 0.16018 0.16030 0.16049 0.16161 0.16316 0.18469 0.20523 0.21094 0.21962 0.21993 0.22053 0.22093 0.23460 0.24113 0.25714 0.27730 0.28793 0.29459 0.30660 0.31642 0.32543 0.32969 0.32996 0.33069 0.33079 0.33335 0.33506 0.33634 0.33693 0.33739 0.33825 0.33889 0.33931 0.34206 0.34325 0.34533 0.34746 0.34859 0.34919 0.34997 0.35311 0.37573 0.38377 0.39355 0.41347 0.41664 0.45457 0.45747 0.45929 0.47170 0.56393 0.58700 0.85650 RFO step: Lambda=-3.07961891D-08. 1 2 3 0.00127912 0.00000260 0.00000000 0.00000055 0.00000003 0.00000003 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 R35 R36 R37 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 A58 A59 A60 A61 A62 A63 A64 A65 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 D89 2.82789 2.79285 2.79459 2.75663 2.39578 2.96074 2.91470 2.95256 2.91189 2.08650 2.08991 2.09913 2.08161 2.08492 2.08490 2.08200 2.84153 2.11016 2.84243 2.69414 2.69105 2.56234 2.07346 2.65854 2.06899 2.66735 2.06254 2.85380 2.07576 2.67690 2.07029 2.67164 2.07019 2.07131 2.09295 2.08635 2.09299 1.97678 1.91125 1.90596 1.92555 1.86986 1.96287 1.88021 1.91653 1.94367 1.91186 1.90591 1.89382 1.92285 1.88475 1.92341 1.90959 1.83968 1.94845 1.94018 1.89917 1.95876 1.91254 1.91313 1.89628 1.89896 1.88253 1.94416 1.86226 1.88593 1.92837 1.88996 1.95334 2.05332 2.09086 2.13685 2.03085 2.17836 2.07355 2.16638 1.99599 2.12076 2.10936 2.05963 2.11419 2.09665 2.08933 2.09676 2.17579 2.06051 2.04687 2.09314 2.09409 2.09595 2.10389 2.08551 2.09375 2.08974 2.09631 2.09714 1.93410 1.95220 1.93738 1.88780 1.85992 1.88910 -0.89702 1.26879 -2.92877 1.03475 3.14071 -1.03916 1.05540 -1.09330 -3.13286 -1.09103 3.12546 0.98047 0.85931 -1.23570 2.98671 -1.28437 2.90381 0.84303 2.88447 0.78946 -1.27132 -1.30992 0.79839 2.86115 0.82271 2.93103 -1.28941 2.91614 -1.25873 0.80402 -2.51514 0.69727 1.71933 -1.35144 -0.42373 2.78868 -0.95497 1.17085 -2.98808 1.15066 -3.00669 -0.88244 -3.07252 -0.94670 1.17756 -2.35032 0.80230 -0.23428 2.91833 1.87332 -1.25724 0.08313 -3.02650 -3.13076 0.04279 -3.11424 0.02436 -0.00260 3.13601 3.10304 -0.07068 -0.00587 3.10359 -3.12904 0.01860 0.00078 -3.13478 0.00768 -3.13554 -3.13083 0.00914 0.00929 3.14133 -3.10004 0.03200 -2.10410 0.00395 2.11594 1.03150 3.13955 -1.03165 -0.00429 3.13988 3.13894 -0.00008 -0.00418 3.13483 -3.13618 0.00284 0.00004 -0.00008 0.00001 0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00024 -0.00027 0.00016 0.00023 0.00002 -0.00010 -0.00011 0.00007 -0.00010 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00008 0.00000 0.00004 -0.00002 0.00005 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00003 0.00001 0.00001 0.00007 -0.00006 0.00004 -0.00003 -0.00038 -0.00007 0.00035 0.00007 0.00006 0.00006 -0.00013 0.00006 0.00003 -0.00009 0.00001 -0.00006 -0.00006 0.00010 0.00002 -0.00002 -0.00003 0.00013 0.00012 0.00002 -0.00004 -0.00021 0.00003 0.00009 0.00012 -0.00004 -0.00013 -0.00007 0.00012 0.00000 -0.00012 0.00000 0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00003 0.00002 -0.00005 -0.00002 -0.00002 0.00019 0.00011 -0.00005 -0.00012 -0.00009 -0.00006 0.00000 -0.00009 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-0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00017 0.00012 -0.00014 -0.00003 -0.00004 0.00003 0.00001 -0.00005 0.00002 -0.00009 -0.00018 0.00006 -0.00020 -0.00036 -0.00026 -0.00013 -0.00029 -0.00018 -0.00042 -0.00058 -0.00047 0.00084 0.00092 0.00084 0.00083 0.00092 0.00084 0.00136 0.00145 0.00137 0.00233 0.00236 0.00226 0.00229 0.00201 0.00204 0.00001 0.00002 0.00003 0.00019 0.00020 0.00021 0.00009 0.00010 0.00011 -0.00011 -0.00007 -0.00004 0.00000 -0.00036 -0.00032 -0.00196 -0.00216 -0.00199 -0.00219 -0.00007 -0.00007 0.00012 0.00012 0.00018 0.00011 -0.00003 -0.00009 0.00004 0.00001 0.00000 -0.00003 -0.00011 -0.00010 -0.00011 -0.00009 -0.00008 -0.00006 -0.00002 0.00000 0.00029 0.00024 0.00028 0.00031 0.00027 0.00031 0.00000 0.00004 -0.00001 0.00002 0.00010 0.00006 0.00008 0.00004 2.82818 2.79245 2.79472 2.75693 2.39578 2.96060 2.91457 2.95259 2.91185 2.08649 2.08994 2.09914 2.08161 2.08494 2.08490 2.08203 2.84158 2.11019 2.84252 2.69414 2.69109 2.56234 2.07348 2.65857 2.06899 2.66735 2.06254 2.85381 2.07576 2.67690 2.07029 2.67167 2.07019 2.07131 2.09296 2.08636 2.09300 1.97681 1.91111 1.90602 1.92548 1.86946 1.96285 1.88063 1.91655 1.94373 1.91195 1.90583 1.89387 1.92282 1.88466 1.92343 1.90955 1.83965 1.94851 1.94019 1.89914 1.95867 1.91267 1.91325 1.89632 1.89894 1.88234 1.94422 1.86234 1.88612 1.92829 1.88978 1.95328 2.05339 2.09093 2.13670 2.03085 2.17840 2.07351 2.16642 1.99596 2.12074 2.10939 2.05963 2.11417 2.09667 2.08934 2.09673 2.17577 2.06052 2.04687 2.09314 2.09409 2.09595 2.10389 2.08552 2.09374 2.08972 2.09632 2.09714 1.93409 1.95221 1.93743 1.88777 1.85991 1.88910 -0.89685 1.26891 -2.92891 1.03472 3.14066 -1.03912 1.05541 -1.09335 -3.13285 -1.09112 3.12528 0.98053 0.85911 -1.23606 2.98646 -1.28449 2.90353 0.84285 2.88405 0.78888 -1.27179 -1.30908 0.79932 2.86199 0.82354 2.93194 -1.28857 2.91750 -1.25728 0.80539 -2.51282 0.69963 1.72159 -1.34915 -0.42172 2.79073 -0.95496 1.17087 -2.98805 1.15086 -3.00650 -0.88223 -3.07243 -0.94660 1.17767 -2.35043 0.80223 -0.23432 2.91833 1.87297 -1.25756 0.08117 -3.02866 -3.13275 0.04060 -3.11431 0.02429 -0.00247 3.13613 3.10323 -0.07057 -0.00589 3.10350 -3.12899 0.01861 0.00078 -3.13480 0.00757 -3.13564 -3.13093 0.00904 0.00920 3.14126 -3.10005 0.03201 -2.10381 0.00420 2.11622 1.03181 3.13982 -1.03134 -0.00429 3.13992 3.13892 -0.00006 -0.00409 3.13489 -3.13610 0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000009 0.008939 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.859893e-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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 4 8 6 8 9 5 7 9 6 19 20 21 22 23 24 25 11 26 10 12 13 14 27 15 28 16 29 18 30 17 31 17 32 33 34 35 36 1.4965 1.4779 1.4788 1.4587 1.2678 1.5668 1.5424 1.5624 1.5409 1.1041 1.1059 1.1108 1.1015 1.1033 1.1033 1.1017 1.5037 1.1167 1.5041 1.4257 1.424 1.3559 1.0972 1.4068 1.0949 1.4115 1.0914 1.5102 1.0984 1.4166 1.0955 1.4138 1.0955 1.0961 1.1075 1.104 1.1076 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A58 A59 A60 A61 A62 A63 A64 A65 4 6 1 1 1 5 5 7 4 4 4 6 6 19 2 2 2 5 5 21 4 4 4 23 23 24 1 1 1 2 2 11 3 3 4 9 9 12 8 8 14 10 10 15 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 14 34 34 35 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 18 18 18 8 8 5 7 9 7 9 9 6 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 2 11 26 11 26 26 4 10 10 12 13 13 14 27 27 15 28 28 16 29 29 18 30 30 17 31 31 17 32 32 16 33 33 34 35 36 35 36 36 113.2611 109.5065 109.2037 110.3261 107.1352 112.4644 107.7281 109.809 111.3638 109.5416 109.2007 108.508 110.1712 107.9884 110.2034 109.4115 105.4057 111.638 111.1644 108.8145 112.2286 109.5806 109.6142 108.6488 108.8024 107.8612 111.3924 106.6995 108.056 110.4877 108.2866 111.9184 117.6465 119.7974 122.4323 116.3589 124.8111 118.8055 124.1246 114.3616 121.5107 120.8574 118.008 121.1344 120.1291 119.7097 120.1355 124.6634 118.0586 117.2771 119.9283 119.9827 120.0889 120.5439 119.491 119.9629 119.7332 120.1097 120.157 110.8159 111.8529 111.0036 108.1632 106.5657 108.2374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 8 8 8 4 4 4 8 8 8 6 6 6 1 1 1 7 7 7 9 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 7 7 4 4 4 19 19 19 20 20 20 1 1 2 2 26 26 3 3 4 4 9 9 13 13 9 9 12 12 8 8 27 27 10 10 28 28 10 10 29 29 11 11 11 30 30 30 12 12 31 31 13 13 32 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 4 4 4 8 8 8 6 6 6 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 5 7 9 2 11 26 5 21 22 1 11 26 6 19 20 6 19 20 6 19 20 23 24 25 23 24 25 23 24 25 3 10 3 10 3 10 2 21 22 2 21 22 2 21 22 14 27 14 27 14 27 12 13 12 13 15 28 15 28 16 29 16 29 18 30 18 30 17 31 17 31 17 32 17 32 34 35 36 34 35 36 16 33 16 33 15 33 15 -51.3953 72.6963 -167.8064 59.2866 179.9492 -59.5393 60.47 -62.6416 -179.4998 -62.5114 179.0756 56.1766 49.235 -70.8002 171.1259 -73.5887 166.3761 48.3022 165.268 45.2328 -72.8411 -75.0531 45.7447 163.9316 47.1377 167.9354 -73.8776 167.0825 -72.1197 46.0672 -144.1072 39.9506 98.5104 -77.4318 -24.2781 159.7796 -54.7159 67.0849 -171.2042 65.9282 -172.2709 -50.56 -176.0426 -54.2417 67.4691 -134.6633 45.9684 -13.4234 167.2083 107.3335 -72.0348 4.7629 -173.4059 -179.3794 2.4519 -178.433 1.3957 -0.1488 179.6799 177.7914 -4.0497 -0.3361 177.8229 -179.2805 1.0655 0.0445 -179.6094 0.4401 -179.6532 -179.3832 0.5235 0.5322 179.9848 -177.6189 1.8337 -120.556 0.2265 121.2345 59.1004 179.8829 -59.1091 -0.2455 179.902 179.8479 -0.0045 -0.2398 179.6126 -179.6898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,7,14,17,15,16,11,12,13,5,6,10,8,9,4,3,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,16.1/rA:36OOO1CCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1s2;s3s4;s9;s8;s10;s10;s11;s12;s13;s15s16;s14;s5;s5;s6;s6;s7;s7;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340061 0.000000 3.417048 5.156276 0.000000 1.443949 2.836034 2.384350 0.000000 2.455481 2.435993 3.264358 1.540238 0.000000 2.818287 1.443003 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9.053383 4.633381 5.021423 6.936094 7.004851 6.017505 5.041842 4.748899 6.737445 6.897820 0.000000 2.213652 3.144967 4.089274 2.814382 3.039797 3.674652 4.300247 3.041640 2.839224 2.181689 3.419373 3.443663 1.091449 4.040991 3.924681 2.174968 3.441154 5.075521 2.477427 4.009030 4.577204 4.206424 4.825476 4.595026 4.942653 4.041806 3.742140 4.335592 0.000000 3.906002 2.406886 7.311090 4.994728 4.818721 3.831827 5.788354 2.730169 6.141769 6.197694 2.108625 7.567026 5.275337 1.098445 8.089015 6.005182 7.404960 2.237781 4.854435 5.824790 4.283562 4.090781 5.480678 6.051963 6.784309 3.389599 3.100238 8.336326 4.193996 0.000000 6.310797 7.975912 4.814616 6.096582 6.611105 7.956830 7.160661 7.675619 4.662227 3.454458 8.089363 2.172527 3.929234 8.876204 1.095550 3.441779 2.182417 9.618797 5.984390 6.905389 8.726954 8.422690 8.164752 7.210876 7.123751 8.402138 7.946309 2.520463 5.020151 9.179889 0.000000 4.619666 5.340165 5.832470 5.217257 5.326365 5.965725 6.700682 5.361702 4.761253 3.446815 5.272887 3.915136 2.171379 5.496573 3.441316 1.095496 2.178509 6.025526 4.477638 6.166199 6.962966 6.241173 7.308193 6.896888 7.233419 6.426655 5.440995 5.009727 2.498961 5.665620 4.348367 0.000000 6.233498 7.448136 6.113833 6.477286 6.764659 7.787860 7.837367 7.323653 5.441472 3.940918 7.393893 3.437675 3.445555 7.837056 2.183085 2.181083 1.096088 8.342831 5.918790 7.350565 8.732813 8.109230 8.674626 7.943858 8.102551 8.276935 7.357601 4.354037 4.345203 8.090353 2.515664 2.511549 0.000000 5.310422 4.727598 8.710913 6.691334 6.849735 6.198990 7.591781 4.575057 7.484594 7.132828 3.262637 8.300178 5.981685 2.167028 8.477979 6.232956 7.538701 1.107543 6.679900 7.938614 6.731406 6.516757 7.508086 7.578017 8.628462 5.330366 3.573724 9.200693 5.097846 2.604086 9.493223 5.607352 7.963025 0.000000 4.863322 4.871750 8.281614 6.336081 6.862335 6.306184 6.968824 4.196551 7.153614 6.989319 2.693840 8.141472 6.082502 2.177327 8.475295 6.531283 7.747312 1.104049 6.910932 7.931688 6.635727 6.887256 6.905229 6.720270 8.048828 4.729153 2.501164 8.919231 5.253221 3.143632 9.464312 6.142838 8.282870 1.791066 0.000000 5.639091 4.836687 9.187534 6.983403 7.179929 6.271235 7.567892 4.574178 8.038845 8.000233 3.268384 9.270026 7.039256 2.169405 9.661307 7.554873 8.883099 1.107563 7.267800 8.208318 6.524887 6.645074 7.266944 7.504560 8.651859 4.989447 3.581675 10.057427 6.063360 2.607016 10.702977 7.079734 9.430339 1.775621 1.791922 0.000000 0.5506493 0.2921180 0.2182294 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9468 LenP2D= 30639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.71D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.622602838724 -806.743081327764 -0.120478489040 -806.876666740634 -0.133585412870 -806.149337081865 0.727329658769 -806.876578042753 -0.727240960888 -806.959811160010 -0.083233117257 -806.960248972041 -0.000437812031 -806.960374135431 -0.000125163390 -806.960381653657 -0.000007518226 -806.960521015521 -0.000139361863 -806.960520966382 0.000000049138 -806.960521374815 -0.000000408432 -806.960521521284 -0.000000146470 -806.960521549949 -0.000000028665 -806.960521550994 -0.000000001045 -806.960521551163 -0.000000000169 -806.960521551137 0.000000000025 -806.960521551 17 8.039317240137e+02 -4.567046470513e+03 1.613915101386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.76997670e-01 -5.06108982e-01 -3.94433986e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 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 1 1 1 1 1 1 1 1 0.003470267 0.019231306 -0.014358376 0.016210029 -0.008463757 -0.017121769 -0.046736558 0.019967917 0.055003990 -0.010391150 0.005433903 0.006018248 -0.010120942 -0.013771326 0.000873915 0.001726445 -0.011418400 0.003544813 -0.004164124 0.003912882 0.012272052 -0.005338378 -0.001891820 -0.004281204 0.040894390 -0.018576048 -0.035326806 0.002124047 0.002441627 0.005267576 -0.006594435 0.007878748 0.014305847 -0.007751646 0.003771599 0.007355850 0.015856348 -0.009735481 -0.007298416 0.011793875 -0.003771621 -0.008139740 -0.008686124 0.002936804 0.000731091 0.005473781 -0.003456569 -0.005355747 -0.004940251 -0.000405443 -0.011134661 0.002192100 0.003440852 -0.010829115 0.003333157 0.001731357 0.001193593 0.001366956 0.001690820 0.000722590 0.000670211 -0.000790510 0.006321893 -0.002726275 0.000227886 0.007606186 0.006609453 -0.004031833 0.002096747 0.000140521 0.002802946 -0.002722085 -0.001296035 -0.002089043 -0.000610243 0.004162409 0.001041719 0.003587297 0.001241770 0.003462297 -0.002462123 0.000925256 -0.000166843 0.001293394 -0.007091974 0.001615847 -0.001531003 -0.001817652 -0.001813587 0.004645109 -0.004691787 0.001345888 -0.000679799 0.002422170 -0.001645728 -0.003525414 -0.001904002 -0.000170787 -0.004255468 0.001403679 -0.003652847 -0.003716446 -0.003187016 0.003106804 0.000838216 0.005421484 -0.000189558 -0.000329991 0.055003990 0.010956766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.976359722254 -806.976378076832 -0.000018354579 -806.976377968524 0.000000108308 -806.976378208666 -0.000000240142 -806.976378232353 -0.000000023687 -806.976378244932 -0.000000012579 -806.976378245189 -0.000000000257 -806.976378245217 -0.000000000028 -806.976378245229 -0.000000000012 -806.976378245 9 8.029326660436e+02 -4.514622803026e+03 1.588330425459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.775076 -18.770627 -18.757094 -9.999891 -9.991174 -9.974664 -9.956805 -9.920998 -9.916895 -9.913402 -9.911701 -9.910654 -9.909651 -9.909236 -9.905168 -9.898840 -9.892033 -9.887695 -0.975460 -0.953248 -0.912279 -0.781395 -0.749793 -0.713386 -0.692296 -0.679048 -0.664010 -0.648326 -0.610708 -0.585869 -0.567590 -0.547741 -0.524412 -0.497057 -0.488590 -0.466812 -0.450885 -0.438350 -0.436706 -0.414042 -0.410052 -0.404667 -0.398091 -0.384685 -0.380250 -0.374553 -0.367278 -0.364489 -0.363123 -0.351262 -0.343108 -0.333557 -0.329219 -0.320998 -0.316873 -0.309716 -0.307808 -0.300170 -0.288307 -0.275130 -0.232793 -0.231072 -0.227336 -0.223575 -0.217684 -0.203135 -0.098372 -0.041029 -0.026382 -0.008696 0.045316 0.075549 0.078179 0.091817 0.097698 0.103080 0.105484 0.108202 0.116793 0.123290 0.129358 0.134080 0.137849 0.140319 0.142317 0.148308 0.155970 0.160694 0.162838 0.163499 0.172193 0.175290 0.183908 0.191569 0.209409 0.210964 0.212108 0.215156 0.223078 0.236269 0.248274 0.255387 0.259937 0.261406 0.269298 0.270262 0.283501 0.285391 0.288812 0.292512 0.304039 0.312831 0.322041 0.327979 0.330944 0.336295 0.343922 0.345164 0.355047 0.357513 0.365777 0.369312 0.379377 0.384348 0.390297 0.395489 0.400613 0.405621 0.412796 0.421686 0.425867 0.432025 0.440771 0.451376 0.454300 0.468332 0.476484 0.488937 0.501622 0.513566 0.527085 0.538187 0.543208 0.585100 0.594405 0.600898 0.617903 0.623769 0.644787 0.659920 0.673477 0.689008 0.730829 0.753536 0.774218 0.805874 0.813210 0.839565 0.863974 0.872772 0.881181 0.899604 0.907571 0.912630 0.938031 0.941966 0.953057 0.972828 0.975799 0.995236 1.015753 1.034869 1.041856 1.062671 1.062997 1.069172 1.079836 1.111886 1.125856 1.128975 1.144668 1.152582 1.181913 1.201769 1.205850 1.212953 1.234606 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-0.03835 -0.12465 -0.05216 0.18168 0.33709 -0.07423 -0.01772 0.00456 -0.01990 0.00484 0.01632 -0.00508 0.02662 -0.05271 -0.09335 -0.03177 -0.06214 0.02097 0.02148 0.02753 0.00546 -0.01709 -0.09081 -0.09788 -0.01234 -0.01676 -0.00983 0.00304 -0.02318 0.00019 -0.01180 0.00293 -0.00992 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13244 0.85924 0.94397 0.94826 0.99252 1.25142 1.15348 0.20466 0.45424 0.36560 1.13241 0.85930 0.94816 0.91119 1.28062 0.99655 1.12933 0.45681 0.19486 0.33601 1.13254 0.85914 0.97549 0.86986 1.23846 0.96148 1.16587 0.35660 0.34808 0.30911 1.17452 0.81376 0.74162 0.54046 0.82922 0.86884 0.79340 -0.00494 0.01713 -0.01133 1.17426 0.81417 0.72362 0.63525 0.87835 0.85153 0.94404 0.10243 0.08853 0.23742 1.17442 0.81412 0.74377 0.61879 0.86641 0.92563 0.78940 0.09472 0.21173 0.11425 1.17420 0.81427 0.72278 0.71100 0.92876 0.91583 0.88062 0.20827 0.21590 0.17880 1.17457 0.81396 0.76382 0.54623 0.76609 0.73488 0.98352 0.05997 0.00797 0.12369 1.17466 0.81361 0.78975 0.42233 0.89136 0.66853 0.88480 0.05749 0.17643 0.03906 1.17437 0.81384 0.75187 0.47483 0.90773 0.80097 0.89257 -0.13155 0.19721 -0.15233 1.17439 0.81406 0.75453 0.49325 0.83564 0.92274 0.85020 0.17293 0.17015 0.09544 1.17441 0.81400 0.75519 0.55877 0.90795 0.75165 0.94199 0.10128 0.21750 0.12489 1.17441 0.81388 0.75810 0.58272 0.95795 0.74314 0.89978 0.18010 0.21441 -0.00272 1.17448 0.81417 0.75947 0.48287 0.79432 0.93271 0.84225 0.15024 0.11504 0.06914 1.17440 0.81413 0.75353 0.53831 0.92923 0.77490 0.90469 0.15750 0.22188 -0.02923 1.17440 0.81409 0.75343 0.53497 0.90708 0.77612 0.92559 0.00820 0.23635 0.13091 1.17445 0.81412 0.75929 0.53631 0.90990 0.75372 0.92696 0.03042 0.20820 0.11491 1.17422 0.81437 0.72617 0.71170 0.91284 0.91866 0.89170 0.20343 0.21413 0.16862 0.51261 0.23585 0.50898 0.26361 0.51431 0.28828 0.51574 0.24796 0.51277 0.28692 0.50712 0.25014 0.50417 0.23102 0.51443 0.28974 0.51248 0.23910 0.51035 0.21271 0.50953 0.19956 0.51200 0.23236 0.51570 0.25304 0.51563 0.25354 0.51566 0.25311 0.50640 0.26761 0.51056 0.26353 0.50660 0.26901 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 32 33 34 35 36 O O O 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 H H H H H H H H -0.305825 -0.245237 -0.216622 0.237311 -0.449590 -0.353225 -0.750430 0.025307 0.081981 0.270498 -0.283347 -0.347629 -0.321772 -0.134693 -0.239327 -0.261143 -0.228265 -0.735846 0.251537 0.227408 0.197407 0.236300 0.200316 0.242737 0.264812 0.195825 0.248424 0.276940 0.290909 0.255640 0.231261 0.230826 0.231232 0.225986 0.225910 0.224385 0.00000 5.90226232e-01 -5.39536079e-01 -3.87415247e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5002 -1.3714 -0.9847 2.2585 -101.1687 -106.0952 -99.8321 1.5241 8.7921 -4.3044 1.1966 -3.7299 2.5333 1.5241 8.7921 -4.3044 -25.8301 12.8224 -102.5879 9.1106 20.6247 -69.7977 23.7321 -11.9042 -15.2456 0.1023 -4003.8663 -553.6056 -2141.4956 50.4065 38.6184 103.5030 55.7750 111.6393 60.9250 -838.3638 -1019.5959 -455.3477 9.5629 -5.7430 48.6757 0 -806.9763782 3.271E-9 2.113E-5 0.8896695,-2.7730844,1.8834149,1.1331302,6.5367269,-3.2002452 C01 [X(C15H18O3)] 0.5902262 -0.5395361 -0.3874152 @ 0.000092639 -0.000005875 -0.000025904 0.000024992 -0.000050956 -0.000010212 0.000009691 0.000000448 -0.000001796 -0.000016853 -0.000067791 0.000045275 0.000012263 0.000036160 -0.000006151 -0.000006870 0.000009117 0.000005840 -0.000014215 0.000010000 -0.000022602 -0.000118464 0.000086542 0.000008419 -0.000010120 0.000033514 0.000015399 0.000008544 -0.000014828 -0.000022638 0.000012518 -0.000005828 -0.000004892 0.000003097 -0.000003249 0.000002826 0.000001820 -0.000000594 0.000000136 -0.000002170 0.000002411 0.000002649 -0.000004829 -0.000007485 -0.000010521 0.000008455 -0.000008542 -0.000001026 -0.000007655 -0.000008454 -0.000006095 0.000004621 -0.000000786 0.000002918 -0.000004474 -0.000003628 0.000005394 -0.000001553 0.000004214 0.000006983 -0.000000604 0.000006824 0.000009209 0.000000656 0.000004372 0.000009624 0.000003475 0.000005283 -0.000001984 -0.000009957 0.000008220 0.000004063 -0.000003221 0.000006462 0.000005122 0.000013110 0.000000311 0.000005313 -0.000002273 0.000004610 -0.000001855 -0.000004092 -0.000002696 -0.000006952 -0.000002152 -0.000006019 -0.000002030 0.000002443 0.000000037 0.000004720 -0.000001262 -0.000008101 -0.000004288 0.000004205 -0.000008605 -0.000001090 0.000002518 -0.000011241 -0.000005310 0.000001498 -0.000004269 0.000001519 -0.000000608 0.000000906 -0.000001347 0.000004826 -0.000000489 0.000001281 228.1586999999999 AuxInfo=1/0/N:18,7,14,17,15,16,11,12,13,5,6,10,8,9,4,3,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,16.1/rA:36OOO1CCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1s2;s3s4;s9;s8;s10;s10;s11;s12;s13;s15s16;s14;s5;s5;s6;s6;s7;s7;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000250539 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,7,14,17,15,16,11,12,13,5,6,10,8,9,4,3,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,16.1/rA:36OOO1CCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1s2;s3s4;s9;s8;s10;s10;s11;s12;s13;s15s16;s14;s5;s5;s6;s6;s7;s7;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26044.inp" -scrdir="/scratch/" chk=000250539-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250539 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 16 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000070 0.103638 0.028688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.825879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.3833518096 216 504 216 66 66 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 36 36 36 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 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,7,14,17,15,16,11,12,13,5,6,10,8,9,4,3,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,16.1/rA:36OOO1CCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1s2;s3s4;s9;s8;s10;s10;s11;s12;s13;s15s16;s14;s5;s5;s6;s6;s7;s7;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425879 0.000000 3.553120 5.297933 0.000000 1.496453 2.931304 2.426263 0.000000 2.497297 2.476949 3.299946 1.566758 0.000000 2.876474 1.478831 4.721473 2.566725 1.540906 0.000000 2.494366 3.760738 2.746444 1.542395 2.584665 3.212431 0.000000 1.477912 1.458744 4.840624 2.484035 2.874405 2.399070 3.100016 0.000000 2.461358 4.243640 1.267793 1.562427 2.527194 3.896801 2.540376 3.806541 0.000000 2.961305 4.666291 2.401045 2.687822 3.333929 4.621219 3.941759 4.328075 1.504147 0.000000 2.392157 2.434013 5.940026 3.765566 4.257374 3.741418 4.401275 1.503671 4.834439 5.024646 0.000000 4.323331 6.085473 2.774570 3.948544 4.579582 5.963336 4.996146 5.730148 2.489827 1.425678 6.359972 0.000000 2.872860 4.152608 3.717318 3.159017 3.513849 4.465832 4.619795 3.975160 2.595370 1.424043 4.381038 2.452943 0.000000 3.567703 2.800621 7.100370 4.869823 5.039599 4.267309 5.605248 2.527286 5.934377 5.957622 1.355931 7.289053 5.070700 0.000000 5.284674 6.897869 4.179840 5.146629 5.643887 6.936100 6.311499 6.618025 3.801817 2.463576 7.032260 1.406837 2.833692 7.803462 0.000000 4.185859 5.274236 4.854639 4.569824 4.817847 5.700462 6.020088 5.178276 3.869878 2.457257 5.316882 2.819642 1.411501 5.792386 2.447834 0.000000 5.232494 6.556957 5.046176 5.401904 5.745200 6.827034 6.748849 6.389241 4.345679 2.844832 6.586808 2.444251 2.453434 7.149212 1.416557 1.413771 0.000000 4.818906 4.302144 8.327721 6.221374 6.497335 5.774040 6.939079 3.941851 7.151769 7.005821 2.539373 8.238994 6.011848 1.510168 8.585560 6.486351 7.797650 0.000000 2.830069 2.758106 3.546775 2.197978 1.104130 2.161861 3.517810 3.332154 2.633143 2.927239 4.494029 4.127036 2.860662 5.122662 4.999564 4.014152 4.955156 6.504385 0.000000 3.445854 3.434783 3.224281 2.194888 1.105933 2.184661 2.737062 3.850720 2.859803 3.852513 5.291910 4.892266 4.302987 6.091190 6.036477 5.566755 6.325346 7.566199 1.787847 0.000000 3.302212 2.124323 4.997822 2.894588 2.206946 1.110812 2.969670 2.667763 4.358998 5.330004 4.049993 6.647149 5.345702 4.658970 7.732130 6.648018 7.735637 6.152887 3.098310 2.515677 0.000000 3.855594 2.065387 5.486470 3.527541 2.193955 1.101541 4.229588 3.322621 4.686223 5.258243 4.496296 6.544531 4.982395 4.752806 7.413929 6.078381 7.214245 6.215703 2.454578 2.588028 1.799036 0.000000 2.901942 3.478110 3.789520 2.209923 2.770068 2.860381 1.103291 2.956702 3.510962 4.845843 4.309513 5.994038 5.331560 5.403770 7.273700 6.740933 7.598558 6.779042 3.833446 2.897594 2.271578 3.850724 0.000000 2.632146 4.334557 3.021277 2.176420 3.524856 4.088619 1.103283 3.334516 2.874821 4.157477 4.364685 5.114350 4.859678 5.672314 6.402864 6.204990 6.873754 6.862082 4.350783 3.798096 3.837346 5.158429 1.792472 0.000000 3.429281 4.623545 2.370772 2.175709 2.939987 3.810622 1.101749 4.139354 2.661384 4.164432 5.475323 4.996943 5.083457 6.659136 6.380206 6.448807 7.006866 8.011830 3.830264 2.679687 3.548382 4.695059 1.792948 1.782337 0.000000 2.110486 2.096913 5.006928 2.714696 3.198326 2.593323 2.728010 1.116651 4.181527 5.000443 2.182084 6.360088 4.888304 3.196037 7.381194 6.163549 7.300870 4.538994 3.937768 3.962040 2.369687 3.585543 2.277808 2.908530 3.786674 0.000000 2.589398 3.408151 5.942198 4.033847 4.861137 4.581297 4.529508 2.196829 4.908399 5.063640 1.097229 6.286902 4.534669 2.144213 6.941673 5.414024 6.565856 2.805137 5.122287 5.862767 4.814699 5.436144 4.583924 4.225728 5.602064 2.658024 0.000000 4.820828 6.679158 2.386379 4.197015 4.913502 6.381725 4.961327 6.261154 2.635502 2.167323 7.016669 1.094864 3.435053 8.047979 2.184199 3.914257 3.444844 9.053383 4.633381 5.021423 6.936094 7.004851 6.017505 5.041842 4.748899 6.737446 6.897820 0.000000 2.213652 3.144968 4.089273 2.814382 3.039797 3.674652 4.300248 3.041640 2.839224 2.181689 3.419373 3.443662 1.091449 4.040991 3.924681 2.174967 3.441154 5.075522 2.477428 4.009030 4.577205 4.206424 4.825476 4.595025 4.942653 4.041807 3.742140 4.335592 0.000000 3.906003 2.406886 7.311089 4.994728 4.818721 3.831827 5.788354 2.730169 6.141769 6.197694 2.108625 7.567025 5.275337 1.098445 8.089015 6.005182 7.404960 2.237782 4.854435 5.824790 4.283562 4.090781 5.480678 6.051962 6.784309 3.389599 3.100237 8.336326 4.193996 0.000000 6.310796 7.975912 4.814616 6.096581 6.611105 7.956829 7.160661 7.675619 4.662227 3.454459 8.089362 2.172527 3.929233 8.876204 1.095549 3.441779 2.182416 9.618797 5.984390 6.905389 8.726955 8.422690 8.164751 7.210875 7.123751 8.402138 7.946308 2.520463 5.020151 9.179889 0.000000 4.619666 5.340166 5.832471 5.217257 5.326365 5.965725 6.700683 5.361702 4.761254 3.446816 5.272887 3.915136 2.171379 5.496573 3.441316 1.095497 2.178510 6.025526 4.477639 6.166199 6.962967 6.241174 7.308193 6.896888 7.233419 6.426656 5.440995 5.009728 2.498961 5.665620 4.348367 0.000000 6.233498 7.448137 6.113833 6.477286 6.764659 7.787859 7.837368 7.323653 5.441472 3.940918 7.393893 3.437674 3.445555 7.837056 2.183084 2.181083 1.096089 8.342832 5.918790 7.350565 8.732813 8.109230 8.674626 7.943857 8.102551 8.276936 7.357602 4.354037 4.345203 8.090353 2.515663 2.511550 0.000000 5.310423 4.727599 8.710913 6.691334 6.849736 6.198990 7.591781 4.575057 7.484594 7.132827 3.262638 8.300178 5.981686 2.167028 8.477980 6.232956 7.538702 1.107543 6.679901 7.938614 6.731406 6.516758 7.508086 7.578017 8.628462 5.330367 3.573724 9.200693 5.097846 2.604086 9.493222 5.607353 7.963026 0.000000 4.863322 4.871750 8.281614 6.336081 6.862335 6.306184 6.968824 4.196551 7.153614 6.989319 2.693840 8.141471 6.082502 2.177327 8.475296 6.531284 7.747312 1.104049 6.910932 7.931688 6.635726 6.887256 6.905229 6.720269 8.048827 4.729153 2.501164 8.919231 5.253221 3.143632 9.464311 6.142838 8.282871 1.791066 0.000000 5.639091 4.836687 9.187534 6.983403 7.179929 6.271236 7.567892 4.574179 8.038845 8.000233 3.268385 9.270025 7.039257 2.169405 9.661308 7.554873 8.883100 1.107563 7.267801 8.208318 6.524887 6.645074 7.266944 7.504560 8.651859 4.989448 3.581675 10.057428 6.063361 2.607017 10.702977 7.079735 9.430340 1.775621 1.791922 0.000000 C15H18O3 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 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,7,14,17,15,16,11,12,13,5,6,10,8,9,4,3,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,16.1/rA:36OOO1CCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1s2;s3s4;s9;s8;s10;s10;s11;s12;s13;s15s16;s14;s5;s5;s6;s6;s7;s7;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5506493 0.2921180 0.2182294 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= 10440 NPrTT= 53082 LenC2= 9468 LenP2D= 30639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.71D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.651822513216 -806.762929432957 -0.111106919741 -806.854901383519 -0.091971950562 -806.196010376683 0.658891006836 -806.914725494022 -0.718715117339 -806.973544643736 -0.058819149714 -806.976046798184 -0.002502154448 -806.976360624830 -0.000313826646 -806.976383995884 -0.000023371055 -806.976389349039 -0.000005353155 -806.976444291335 -0.000054942295 -806.976444142085 0.000000149249 -806.976444521182 -0.000000379097 -806.976444570640 -0.000000049458 -806.976444599897 -0.000000029257 -806.976444600519 -0.000000000622 -806.976444600572 -0.000000000053 -806.976444600623 -0.000000000051 -806.976444601 18 8.029323364712e+02 -4.514622148022e+03 1.588330015140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754416. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 3.94D+02 1.27D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.20D+02 1.77D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 3.53D-01 7.00D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 8.40D-05 9.36D-04. 68 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 1.94D-08 1.32D-05. 3 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 1.56D-12 1.26D-07. 2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 5.24D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 505 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.337 -2.165 196.033 -10.938 14.454 117.648 323.861 -21.417 375.943 -40.974 56.906 206.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2529.500S 2018-02-10T11:43:31.000+01:00 -18.77509 -18.77064 -18.75710 -9.99990 -9.99119 -9.97468 -9.95681 -9.92100 -9.91689 -9.91341 -9.91170 -9.91066 -9.90965 -9.90924 -9.90518 -9.89885 -9.89203 -9.88769 -0.97546 -0.95326 -0.91228 -0.78139 -0.74980 -0.71339 -0.69230 -0.67905 -0.66401 -0.64833 -0.61071 -0.58587 -0.56759 -0.54774 -0.52442 -0.49706 -0.48859 -0.46682 -0.45089 -0.43835 -0.43671 -0.41405 -0.41006 -0.40467 -0.39809 -0.38469 -0.38025 -0.37456 -0.36728 -0.36449 -0.36313 -0.35126 -0.34311 -0.33356 -0.32922 -0.32100 -0.31688 -0.30972 -0.30781 -0.30017 -0.28831 -0.27513 -0.23280 -0.23108 -0.22734 -0.22358 -0.21769 -0.20314 -0.09838 -0.04103 -0.02638 -0.00870 0.04531 0.07553 0.07818 0.09181 0.09769 0.10308 0.10548 0.10820 0.11679 0.12328 0.12935 0.13408 0.13784 0.14032 0.14231 0.14830 0.15597 0.16068 0.16283 0.16350 0.17218 0.17529 0.18390 0.19157 0.20941 0.21096 0.21211 0.21515 0.22307 0.23627 0.24826 0.25538 0.25992 0.26139 0.26929 0.27024 0.28349 0.28538 0.28880 0.29250 0.30403 0.31282 0.32204 0.32798 0.33093 0.33629 0.34390 0.34515 0.35504 0.35750 0.36577 0.36931 0.37937 0.38434 0.39028 0.39547 0.40059 0.40561 0.41279 0.42167 0.42588 0.43200 0.44076 0.45136 0.45428 0.46830 0.47649 0.48893 0.50157 0.51355 0.52709 0.53816 0.54318 0.58505 0.59439 0.60088 0.61790 0.62377 0.64479 0.65991 0.67345 0.68899 0.73082 0.75353 0.77421 0.80586 0.81316 0.83957 0.86397 0.87277 0.88118 0.89961 0.90757 0.91263 0.93803 0.94197 0.95305 0.97280 0.97577 0.99521 1.01576 1.03485 1.04185 1.06265 1.06298 1.06917 1.07983 1.11188 1.12586 1.12897 1.14467 1.15258 1.18191 1.20175 1.20584 1.21296 1.23461 1.25863 1.30226 1.32150 1.33571 1.36255 1.37528 1.43404 1.50456 1.71279 1.78805 1.82429 22.31959 22.41041 22.49441 22.53475 22.54685 22.55207 22.58145 22.61228 22.61546 22.65198 22.65789 22.67957 22.69342 22.71790 22.77715 41.54332 41.55472 41.57903 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 32 33 34 35 36 O O O 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 H H H H H H H H -0.305579 -0.245155 -0.216603 0.236830 -0.449466 -0.353137 -0.750286 0.024963 0.081907 0.270523 -0.283132 -0.347513 -0.321805 -0.134794 -0.239314 -0.261056 -0.228298 -0.735866 0.251556 0.227415 0.197394 0.236269 0.200316 0.242732 0.264794 0.195860 0.248368 0.276911 0.290904 0.255673 0.231254 0.230780 0.231247 0.225999 0.225917 0.224393 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 O O O C C C C C C C C C C C C C C C -0.305579 -0.245155 -0.216603 0.236830 0.029504 0.080527 -0.042444 0.220823 0.081907 0.270523 -0.034764 -0.070602 -0.030901 0.120879 -0.008059 -0.030277 0.002948 -0.059557 0.00000 -6.29308395e-01 3.29453898e-01 5.33758626e-01 1.96336961e+02 -2.16501537e+00 1.96032876e+02 -1.09378902e+01 1.44536714e+01 1.17647960e+02 -10.5205 -0.4507 -0.0003 0.0002 0.0006 7.2074 26.7018 37.0353 44.3154 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2656 36.9900 44.1972 88.6910 104.2050 113.6345 137.0097 154.5781 186.9706 192.6228 194.9855 222.9155 244.5229 292.4360 306.2711 324.9790 352.9268 382.0519 397.1930 402.8830 412.3255 452.3868 476.9930 531.1688 597.5728 615.0445 626.9765 661.2919 686.2268 693.4398 703.6961 762.1706 789.4997 806.9049 849.4416 863.6647 870.9421 884.8950 916.5620 932.8497 947.9522 957.3185 975.1606 985.0420 990.0239 996.7403 1008.9510 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