Gaussian 09 GINC-KIMIK2031 CBGUSER 000138270 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 120.107 0 1 AuxInfo=1/0/N:10,8,9,7,4,5,6,2,3,1/E:(2,3)(5,6)(8,9)/CRV:7.3,10.3/rA:30C3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s6;s4;s5;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27661.inp" -scrdir="/scratch/" chk=000138270.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138270 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 6 4 11 12 5 13 14 8 15 16 9 17 18 7 19 10 20 21 22 23 24 25 26 27 28 29 30 1.5171 1.5133 1.3484 1.5333 1.0981 1.0963 1.5301 1.0963 1.0947 1.5221 1.0969 1.0957 1.5209 1.0955 1.0965 1.5016 1.089 1.5204 1.0949 1.0966 1.0948 1.0941 1.0946 1.0947 1.0945 1.0947 1.0954 1.0948 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 11 1 1 1 5 5 13 2 2 2 8 8 15 3 3 3 9 9 17 1 1 7 6 6 6 10 10 20 4 4 4 22 22 23 5 5 5 25 25 26 7 7 7 28 28 29 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 6 6 4 11 12 11 12 12 5 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 7 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.3667 119.8979 123.7351 114.5969 110.2892 109.3039 107.9916 109.0498 105.1792 112.0119 109.4518 111.5255 109.8579 108.775 104.9788 113.4311 108.2268 110.735 108.4779 109.5356 106.1408 111.3894 110.8657 110.0543 108.0 109.1436 107.2687 127.457 118.3085 114.2324 111.2429 111.4608 108.537 110.1943 109.457 105.773 110.0301 111.6729 110.9573 107.6749 107.9746 108.3975 111.0067 110.2685 110.993 108.0492 108.3285 108.0884 111.2164 110.1431 111.3953 107.9214 108.1125 107.9193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 6 2 2 2 6 6 6 2 2 3 3 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 1 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 4 11 12 4 11 12 5 13 14 5 13 14 7 19 7 19 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 20 21 10 20 21 28 29 30 28 29 30 28 29 30 57.3286 179.4293 -65.4021 -122.8498 -0.7491 114.4196 61.824 -60.2729 -175.992 -117.9901 119.913 4.194 -178.1493 1.28 1.6585 -178.9122 59.4852 179.9084 -64.1396 -63.8568 56.5664 172.5184 -177.6471 -57.2238 58.7282 178.9401 -60.7638 57.748 -59.1953 61.1008 179.6126 55.1994 175.4955 -65.9927 175.3849 -65.1019 55.9546 55.1039 174.6171 -64.3264 -60.3372 59.1761 -179.7675 -60.3945 179.8959 60.1462 177.6354 57.9257 -61.824 61.3277 -58.382 -178.1317 -90.0125 33.4082 149.5042 90.5385 -146.0408 -29.9447 -58.6342 -178.237 62.0476 177.2249 57.622 -62.0934 61.3051 -58.2977 -178.0131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4876 LenP2D= 16647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.35D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00137 0.00253 0.00276 0.00331 0.00412 0.00489 0.00595 0.01501 0.01852 0.02982 0.03599 0.03691 0.04090 0.04125 0.04210 0.04828 0.04858 0.05375 0.05429 0.05520 0.05549 0.05576 0.05595 0.05624 0.05627 0.05680 0.08207 0.08488 0.09005 0.09426 0.09684 0.12121 0.12229 0.12466 0.12797 0.13002 0.15390 0.15781 0.15950 0.15992 0.16000 0.16006 0.16057 0.16108 0.16238 0.16701 0.19885 0.21063 0.21574 0.21991 0.22548 0.23509 0.25783 0.27133 0.28378 0.29651 0.30016 0.30368 0.31613 0.32056 0.32555 0.33745 0.33943 0.34065 0.34087 0.34115 0.34144 0.34172 0.34214 0.34223 0.34266 0.34273 0.34281 0.34295 0.34323 0.34391 0.34546 0.34648 0.34826 0.34940 0.35625 0.37070 0.65132 RFO step: Lambda=-6.30699762D-08. 1 2 3 0.00145076 0.00000105 0.00000000 0.00000062 0.00000006 0.00000006 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 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 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 2.88585 2.88369 2.58081 2.94532 2.09395 2.09855 2.93977 2.09608 2.09213 2.91633 2.09467 2.09476 2.91703 2.09454 2.09311 2.86567 2.08393 2.93258 2.08939 2.09827 2.08958 2.08788 2.09158 2.09130 2.08932 2.09117 2.09033 2.08995 2.08832 2.02145 2.10669 2.15468 1.98964 1.91808 1.90652 1.89225 1.88919 1.86383 1.96597 1.91462 1.94194 1.88829 1.89386 1.85508 1.97691 1.89338 1.91120 1.91067 1.91255 1.85508 1.96515 1.90725 1.89902 1.91428 1.92020 1.85459 2.23072 2.05174 2.00068 1.95959 1.93538 1.90516 1.91301 1.89309 1.85411 1.94155 1.93604 1.93503 1.88890 1.88206 1.87793 1.93798 1.94491 1.93840 1.88101 1.87733 1.88139 1.93490 1.94107 1.93321 1.88334 1.87903 1.89014 1.30796 -2.84708 -0.80766 -1.86138 0.26677 2.30619 1.52926 -0.57514 -2.62282 -1.58374 2.59505 0.54736 3.13462 0.00349 -0.03690 3.11515 1.18103 -2.97704 -0.95941 -0.96129 1.16382 -3.10173 -2.97694 -0.85183 1.16581 -3.08018 -0.94845 1.06956 -0.96074 1.17099 -3.09418 1.04499 -3.10646 -1.08845 -3.11752 -1.01397 1.07144 1.05026 -3.12937 -1.04396 -0.97784 1.12572 -3.07206 -1.03321 -3.13035 1.05493 3.12222 1.02508 -1.07282 1.08823 -1.00890 -3.10681 -2.10857 0.03800 2.07481 1.02282 -3.11379 -1.07698 -0.99785 -3.09329 1.08700 3.12622 1.03078 -1.07211 1.10893 -0.98651 -3.08940 0.00003 -0.00001 -0.00004 0.00000 0.00001 -0.00004 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00006 0.00000 -0.00005 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00010 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00007 0.00004 -0.00009 -0.00002 0.00002 -0.00003 0.00004 -0.00012 0.00002 0.00002 0.00006 -0.00002 -0.00011 -0.00001 0.00012 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00004 -0.00002 0.00003 -0.00008 0.00005 0.00003 0.00013 -0.00013 -0.00005 0.00004 0.00005 -0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00010 0.00004 0.00001 -0.00006 -0.00003 -0.00007 0.00002 0.00006 0.00000 0.00041 0.00046 0.00040 0.00143 0.00146 0.00155 0.00102 0.00106 0.00115 -0.00023 -0.00011 0.00020 0.00032 0.00024 0.00017 0.00024 0.00016 0.00008 0.00016 0.00020 0.00012 0.00019 0.00000 -0.00005 -0.00001 -0.00012 -0.00017 -0.00013 -0.00010 -0.00015 -0.00011 -0.00011 -0.00011 -0.00011 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00038 0.00040 0.00040 0.00042 0.00044 0.00044 0.00041 0.00043 0.00043 -0.00024 -0.00019 -0.00036 -0.00035 -0.00031 -0.00048 -0.00018 -0.00019 -0.00014 -0.00013 -0.00015 -0.00009 -0.00012 -0.00013 -0.00008 0.00013 -0.00007 -0.00008 0.00007 -0.00002 -0.00008 0.00008 -0.00005 0.00001 -0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00012 0.00013 -0.00001 0.00010 0.00002 0.00002 -0.00012 -0.00001 -0.00006 0.00002 0.00001 0.00019 -0.00010 -0.00005 0.00009 -0.00003 0.00012 -0.00016 0.00008 -0.00010 0.00002 0.00027 -0.00011 -0.00001 -0.00012 -0.00005 0.00026 -0.00010 -0.00017 -0.00005 0.00013 -0.00012 0.00006 0.00002 -0.00005 -0.00014 0.00016 -0.00005 -0.00002 0.00001 0.00004 -0.00002 -0.00008 0.00000 0.00003 0.00008 -0.00001 -0.00006 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00088 0.00097 0.00103 0.00126 0.00136 0.00141 -0.00034 -0.00056 -0.00051 -0.00073 -0.00095 -0.00090 -0.00056 -0.00030 -0.00015 0.00011 0.00098 0.00081 0.00073 0.00085 0.00068 0.00060 0.00091 0.00074 0.00066 -0.00018 0.00000 0.00003 -0.00006 0.00012 0.00015 -0.00008 0.00011 0.00013 0.00006 0.00005 0.00017 0.00016 0.00015 0.00027 0.00033 0.00032 0.00044 0.00002 0.00005 0.00011 -0.00033 -0.00030 -0.00024 -0.00019 -0.00016 -0.00010 -0.00034 -0.00020 -0.00025 -0.00059 -0.00045 -0.00050 0.00000 0.00002 -0.00002 -0.00018 -0.00016 -0.00020 -0.00016 -0.00015 -0.00018 0.00009 -0.00001 -0.00008 0.00001 0.00001 -0.00009 0.00008 -0.00006 0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00013 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00008 0.00009 0.00006 0.00014 -0.00007 -0.00001 -0.00010 -0.00004 -0.00002 -0.00011 0.00003 0.00021 -0.00004 -0.00007 -0.00002 -0.00004 0.00023 -0.00016 0.00007 -0.00009 0.00004 0.00024 -0.00008 -0.00005 -0.00014 -0.00001 0.00019 -0.00005 -0.00014 0.00008 0.00001 -0.00017 0.00009 0.00007 -0.00010 -0.00012 0.00017 -0.00007 -0.00004 0.00002 0.00004 -0.00003 -0.00011 0.00002 0.00004 0.00009 0.00000 0.00004 0.00006 0.00000 -0.00005 -0.00001 -0.00005 0.00090 0.00104 0.00103 0.00167 0.00181 0.00181 0.00109 0.00091 0.00104 0.00029 0.00011 0.00025 -0.00078 -0.00041 0.00005 0.00042 0.00123 0.00098 0.00098 0.00101 0.00076 0.00076 0.00111 0.00086 0.00086 -0.00018 -0.00005 0.00002 -0.00018 -0.00005 0.00002 -0.00018 -0.00004 0.00002 -0.00004 -0.00006 0.00006 0.00014 0.00012 0.00024 0.00030 0.00028 0.00040 0.00040 0.00044 0.00050 0.00010 0.00014 0.00020 0.00022 0.00027 0.00033 -0.00058 -0.00039 -0.00061 -0.00094 -0.00076 -0.00098 -0.00017 -0.00018 -0.00016 -0.00031 -0.00031 -0.00029 -0.00028 -0.00028 -0.00026 2.88594 2.88368 2.58074 2.94533 2.09396 2.09846 2.93985 2.09602 2.09216 2.91632 2.09468 2.09479 2.91699 2.09450 2.09310 2.86567 2.08393 2.93245 2.08940 2.09826 2.08957 2.08787 2.09158 2.09129 2.08930 2.09116 2.09034 2.08995 2.08831 2.02146 2.10661 2.15477 1.98970 1.91822 1.90646 1.89225 1.88909 1.86379 1.96595 1.91452 1.94196 1.88850 1.89382 1.85501 1.97690 1.89334 1.91143 1.91051 1.91262 1.85499 1.96519 1.90749 1.89893 1.91423 1.92007 1.85457 2.23090 2.05169 2.00054 1.95967 1.93538 1.90500 1.91310 1.89317 1.85400 1.94142 1.93622 1.93496 1.88886 1.88208 1.87798 1.93796 1.94480 1.93842 1.88104 1.87741 1.88139 1.93494 1.94113 1.93321 1.88329 1.87903 1.89009 1.30886 -2.84604 -0.80662 -1.85970 0.26858 2.30800 1.53035 -0.57423 -2.62178 -1.58345 2.59516 0.54761 3.13384 0.00307 -0.03685 3.11557 1.18226 -2.97606 -0.95843 -0.96028 1.16458 -3.10097 -2.97583 -0.85097 1.16667 -3.08036 -0.94849 1.06959 -0.96093 1.17094 -3.09416 1.04481 -3.10651 -1.08843 -3.11757 -1.01403 1.07150 1.05040 -3.12925 -1.04372 -0.97754 1.12600 -3.07166 -1.03281 -3.12990 1.05544 3.12231 1.02522 -1.07262 1.08845 -1.00864 -3.10648 -2.10915 0.03761 2.07420 1.02188 -3.11455 -1.07796 -0.99802 -3.09347 1.08684 3.12591 1.03047 -1.07240 1.10865 -0.98679 -3.08967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000013 0.005107 0.001451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.300344e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 6 4 11 12 5 13 14 8 15 16 9 17 18 7 19 10 20 21 22 23 24 25 26 27 28 29 30 1.5271 1.526 1.3657 1.5586 1.1081 1.1105 1.5557 1.1092 1.1071 1.5433 1.1084 1.1085 1.5436 1.1084 1.1076 1.5164 1.1028 1.5519 1.1057 1.1104 1.1058 1.1049 1.1068 1.1067 1.1056 1.1066 1.1062 1.106 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 11 1 1 1 5 5 13 2 2 2 8 8 15 3 3 3 9 9 17 1 1 7 6 6 6 10 10 20 4 4 4 22 22 23 5 5 5 25 25 26 7 7 7 28 28 29 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 6 6 4 11 12 11 12 12 5 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 7 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 115.8208 120.7046 123.4541 113.9981 109.898 109.2358 108.4181 108.2425 106.7895 112.6418 109.6999 111.2647 108.1912 108.5101 106.2885 113.2688 108.4827 109.5035 109.4734 109.5812 106.2883 112.5946 109.2772 108.8056 109.6801 110.0195 106.2599 127.8106 117.5562 114.6308 112.2762 110.889 109.1577 109.6073 108.4663 106.2324 111.2424 110.9271 110.8689 108.2258 107.8339 107.5977 111.0382 111.4349 111.0623 107.7738 107.563 107.7959 110.8616 111.2152 110.7645 107.9074 107.6607 108.297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 6 2 2 2 6 6 6 2 2 3 3 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 1 19 19 19 6 6 6 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 4 11 12 4 11 12 5 13 14 5 13 14 7 19 7 19 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 20 21 10 20 21 28 29 30 28 29 30 28 29 74.9405 -163.1256 -46.2753 -106.6491 15.2848 132.1351 87.6202 -32.9528 -150.2766 -90.7417 148.6853 31.3615 179.6006 0.1997 -2.1144 178.4847 67.6681 -170.572 -54.9701 -55.0778 66.6821 -177.716 -170.566 -48.806 66.7959 -176.4814 -54.342 61.2815 -55.0466 67.0927 -177.2837 59.8735 -177.9872 -62.3636 -178.621 -58.0963 61.3888 60.1754 -179.2998 -59.8147 -56.026 64.4988 -176.0162 -59.1987 -179.3556 60.4432 178.8899 58.733 -61.4683 62.351 -57.8059 -178.0071 -120.8123 2.1772 118.8778 58.6034 -178.4071 -61.7065 -57.1726 -177.2326 62.2806 179.1194 59.0594 -61.4274 63.537 -56.523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 AuxInfo=1/0/N:10,8,9,7,4,5,6,2,3,1/E:(2,3)(5,6)(8,9)/CRV:7.3,10.3/rA:30C3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s6;s4;s5;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.517109 0.000000 1.513254 2.575021 0.000000 2.566929 1.533309 3.120138 0.000000 2.523290 3.107988 1.530148 3.746613 0.000000 1.348383 2.481749 2.524760 3.615592 3.578198 0.000000 2.556466 3.923175 3.102890 4.959175 4.160299 1.501565 0.000000 3.093531 2.554181 3.700906 1.522081 4.751541 3.772854 4.946990 0.000000 3.870376 4.517228 2.520327 4.862622 1.520918 4.860503 5.154666 5.755675 0.000000 3.377188 4.694438 3.722692 5.364545 5.053510 2.494086 1.520352 4.931546 5.841077 0.000000 2.159377 1.098133 3.506666 2.144083 4.093822 2.573798 4.072272 2.809821 5.551456 4.851272 0.000000 2.145490 1.096297 2.872545 2.156433 2.824584 3.154006 4.511676 3.485415 4.251568 5.487341 1.743045 0.000000 2.144004 2.834782 1.096304 2.796283 2.164000 3.222438 3.848564 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1.094944 5.487097 4.452557 2.158633 4.617103 4.655135 3.706501 2.168112 6.268412 5.448711 4.544869 3.359713 3.036762 0.000000 3.357748 4.558160 4.078164 5.735089 4.967972 2.122289 1.096571 5.742503 6.015266 2.150489 4.494895 5.071890 4.890993 3.679386 6.573002 6.184675 5.656641 4.578837 2.356867 1.747605 0.000000 4.112653 3.493666 4.512256 2.157937 5.476571 4.851988 5.973165 1.094756 6.316739 5.831531 3.770888 4.297799 3.811325 5.240391 2.440212 2.489228 5.157264 6.273274 4.967630 6.477805 6.798804 0.000000 2.835906 2.870407 3.222555 2.178041 4.503921 3.401668 4.323765 1.094117 5.383922 4.093388 3.268724 3.859547 2.648981 3.738910 3.064750 2.505996 4.521691 5.215449 3.722064 4.827538 5.214264 1.767178 0.000000 3.398792 2.789464 4.346257 2.169530 5.432558 3.747779 4.957706 1.094650 6.578299 4.938690 2.602568 3.779432 4.036578 5.013085 2.513791 3.069382 5.221859 5.969552 3.552794 5.674725 5.590427 1.770981 1.775202 0.000000 4.182806 5.120643 2.782711 5.566973 2.169161 4.938454 4.904135 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4.937170 3.739684 7.433619 6.678382 6.587214 5.707333 3.976629 2.481622 2.475494 6.860385 5.111467 6.012763 5.852504 7.317387 6.705167 1.771011 0.000000 3.239636 4.541854 3.259164 4.947866 4.691513 2.780553 2.173849 4.442067 5.318425 1.095151 4.891237 5.365282 3.404440 2.656838 5.999402 5.104903 5.424299 4.963307 3.508420 2.528833 3.072122 5.235004 3.473845 4.652954 4.999607 6.362056 5.446436 1.773436 1.770807 0.000000 1.0693282 0.9619614 0.6065892 -9.87907 -9.87416 -9.87309 -9.87212 -9.86870 -0.74614 -0.70299 -0.70182 -0.65880 -0.60766 -0.60046 -0.54844 -0.52544 -0.50591 -0.45494 -0.43074 -0.39748 -0.39579 -0.38936 -0.38368 -0.36297 -0.34955 -0.34813 -0.33330 -0.32370 -0.31625 -0.30429 -0.29859 -0.29475 -0.28979 -0.28042 -0.27743 -0.26878 -0.25658 -0.19117 0.00230 0.08137 0.08986 0.10402 0.11103 0.11804 0.12224 0.13347 0.13534 0.14663 0.15231 0.15578 0.15934 0.17142 0.17927 0.18339 0.18518 0.19029 0.19258 0.19833 0.20080 0.20717 0.21567 0.22439 0.22636 0.23147 0.24547 0.25401 0.25776 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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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.17443 0.81399 0.75424 0.37082 0.91920 0.84426 0.80318 -0.13669 -0.09744 -0.01050 1.17424 0.81416 0.72383 0.67188 0.91352 0.88581 0.88939 0.21767 0.13696 0.15919 1.17422 0.81412 0.72136 0.68789 0.90084 0.90171 0.89498 0.16472 0.13673 0.17523 1.17427 0.81427 0.72662 0.59908 0.88971 0.89901 0.88325 0.14524 0.15511 0.09497 1.17426 0.81425 0.72688 0.59094 0.89000 0.89239 0.89280 0.12609 0.13419 0.14841 1.17441 0.81402 0.74708 0.53592 0.91507 0.86431 0.82536 0.08221 0.18603 0.27041 1.17422 0.81423 0.72669 0.61826 0.90393 0.90405 0.88632 0.16296 0.16191 0.09851 1.17422 0.81436 0.72693 0.66882 0.90404 0.91451 0.90470 0.17430 0.21185 0.18872 1.17422 0.81433 0.72656 0.67135 0.91445 0.90321 0.90524 0.21155 0.18679 0.18982 1.17424 0.81435 0.72941 0.66169 0.91474 0.92245 0.88013 0.21461 0.21858 0.14883 0.51836 0.27036 0.51926 0.26611 0.51821 0.27071 0.52024 0.26203 0.51964 0.27487 0.52075 0.27531 0.52099 0.26783 0.51832 0.26209 0.52330 0.24827 0.51931 0.26811 0.51892 0.27323 0.51617 0.27248 0.51529 0.25947 0.51496 0.27501 0.51590 0.27124 0.51613 0.26263 0.51553 0.27412 0.51500 0.26426 0.51640 0.27027 0.51540 0.26300 0.3032 -0.1028 -0.0205 0.3208 -64.3409 -64.9361 -66.4242 0.7819 -0.5535 0.9840 0.8928 0.2977 -1.1905 0.7819 -0.5535 0.9840 -5.4388 2.1844 8.7074 -2.8849 1.0131 7.7610 0.4755 2.1417 6.9347 -3.0350 -1365.7975 -1225.3051 -340.6256 9.2990 -12.9848 17.7184 1.2994 -10.1771 -0.4858 -430.7855 -283.4659 -260.6355 -3.3812 1.5110 4.0229 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 0 120.107 AuxInfo=1/0/N:10,8,9,7,4,5,6,2,3,1/E:(2,3)(5,6)(8,9)/CRV:7.3,10.3/rA:30C3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s6;s4;s5;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.527126 0.000000 1.525983 2.586650 0.000000 2.587931 1.558595 3.298835 0.000000 2.564460 3.401672 1.555658 4.421804 0.000000 1.365707 2.515381 2.547846 3.540420 3.418108 0.000000 2.589218 3.970138 3.137825 4.899737 3.825648 1.516446 0.000000 3.199009 2.590614 4.125418 1.543258 5.469810 3.647157 4.861383 0.000000 3.938020 4.723650 2.578389 5.475388 1.543626 4.809873 4.983851 6.563817 0.000000 3.669988 4.899915 4.275037 5.492110 5.223790 2.547940 1.551854 5.012157 6.269286 0.000000 2.170664 1.108072 3.508693 2.179071 4.196055 2.621526 4.131551 2.784026 5.624942 4.973748 0.000000 2.163972 1.110505 2.745317 2.178549 3.094515 3.292424 4.653269 3.521662 4.323316 5.771370 1.780992 0.000000 2.167967 2.674035 1.109198 2.907747 2.174345 3.385129 4.118670 3.897234 2.765101 5.082701 3.751582 2.712608 0.000000 2.186264 3.484162 1.107110 4.023650 2.176998 2.745822 2.815370 4.546489 2.807552 3.757213 4.330329 3.810579 1.773375 0.000000 3.514487 2.180196 4.195356 1.108450 5.114389 4.475396 5.902286 2.179643 6.121966 6.529227 2.538399 2.419490 3.710638 5.020163 0.000000 2.804638 2.193542 2.972762 1.108500 4.148826 3.932646 5.109546 2.181072 4.937634 5.718309 3.095992 2.552913 2.262178 3.615725 1.773886 0.000000 2.766850 3.112629 2.187940 4.232687 1.108385 3.752462 4.467122 5.470534 2.182584 5.903310 3.829968 2.483858 2.547537 3.091757 4.717300 4.087877 0.000000 2.813290 3.865221 2.181241 5.080771 1.107627 3.232422 3.338574 5.968238 2.186379 4.833102 4.446388 3.684310 3.085457 2.511348 5.822475 4.966660 1.772806 0.000000 2.115352 2.676734 3.528172 3.659614 4.344540 1.102768 2.215766 3.534972 5.804042 2.853572 2.321483 3.546554 4.249926 3.821488 4.458548 4.316625 4.485965 4.135284 0.000000 2.748605 4.265943 2.706435 5.137595 3.283305 2.172038 1.105657 5.278062 4.193475 2.186845 4.673416 4.800586 3.700836 2.109074 6.171006 5.116416 4.135183 2.816475 3.124152 0.000000 3.278007 4.553359 3.861053 5.684618 4.180878 2.153518 1.110356 5.720317 5.367325 2.175483 4.546579 5.117057 4.920554 3.649044 6.609730 5.985085 4.731631 3.438987 2.566297 1.772491 0.000000 4.181678 3.551674 4.900593 2.200205 6.286749 4.685566 5.807318 1.105758 7.233889 5.815513 3.810138 4.358989 4.482578 5.250148 2.536702 2.512172 6.301648 6.878735 4.610367 6.149796 6.723445 0.000000 2.879915 2.841512 3.755420 2.195541 5.213640 3.077278 4.059877 1.104860 6.288305 4.033616 3.112349 3.876941 3.700567 3.932751 3.104515 2.561445 5.426882 5.602349 3.100086 4.462550 5.002359 1.790984 0.000000 3.622595 2.867161 4.813611 2.196280 6.043986 3.811630 5.085057 1.106817 7.279709 5.181706 2.610344 3.814486 4.742574 5.286488 2.529308 3.105970 5.945932 6.417276 3.371776 5.695625 5.803564 1.788125 1.784710 0.000000 4.275086 5.298479 2.838122 5.962696 2.198639 4.961914 4.835336 6.863247 1.106670 5.973795 6.204335 5.090857 3.108770 2.615592 6.732685 5.365079 3.109187 2.556387 6.031000 3.882455 5.266407 7.497290 6.426095 7.631296 0.000000 4.759690 5.469658 3.543572 6.349931 2.202851 5.558158 5.682825 7.509919 1.105620 7.052607 6.284052 4.929397 3.790394 3.817158 6.910062 5.878977 2.533801 2.532818 6.502418 4.912818 5.886070 8.217721 7.278351 8.160119 1.787210 0.000000 4.245782 4.773781 2.848258 5.257129 2.198891 5.317992 5.679780 6.436338 1.106600 6.876745 5.774124 4.295376 2.580518 3.187753 5.799048 4.563874 2.546244 3.111638 6.277522 4.932099 6.192967 6.973496 6.277648 7.239125 1.785598 1.787404 0.000000 4.052711 5.044945 4.960527 5.627004 5.915194 2.796142 2.203276 4.972079 7.100102 1.106154 4.883133 5.987235 5.739856 4.620178 6.582708 6.042726 6.450448 5.512004 2.653478 3.110254 2.546716 5.792848 4.074843 4.908740 6.913036 7.859850 7.688672 0.000000 4.604809 5.922925 5.001991 6.546602 5.800859 3.508216 2.207610 6.084096 6.696979 1.105956 6.022839 6.734997 5.850919 4.330029 7.598877 6.699363 6.579168 5.290756 3.861293 2.537782 2.506317 6.845664 5.075276 6.275606 6.256267 7.416139 7.387630 1.788584 0.000000 3.663101 4.820274 4.140025 5.108349 5.329497 2.833853 2.201243 4.492289 6.264156 1.105091 5.037604 5.750141 4.752676 3.535753 6.178474 5.213086 6.043673 5.153281 3.225788 2.545735 3.101467 5.149618 3.423809 4.819593 5.923366 7.163575 6.722032 1.785080 1.792137 0.000000 1.0593190 0.8834661 0.5405154 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4837 LenP2D= 16405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.45D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -392.137912617191 -392.247701718092 -0.109789100901 -392.474107408459 -0.226405690367 -392.473833955171 0.000273453288 -392.474755357369 -0.000921402198 -392.474960794057 -0.000205436688 -392.474968240084 -0.000007446027 -392.474953249058 0.000014991026 -392.474953475209 -0.000000226151 -392.474953472071 0.000000003138 -392.474953490413 -0.000000018342 -392.474953493173 -0.000000002759 -392.474953493363 -0.000000000190 -392.474953493358 0.000000000004 -392.474953493 14 3.907728131615e+02 -2.016271162963e+03 6.795396021006e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 939524096 MDV= 890731622 LenX= 890731622 LenY= 890711581 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19270342e-01 -4.04549988e-02 -8.07382841e-03 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 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 1 1 0.006378574 0.004888665 -0.002944933 -0.001664550 -0.000835196 0.000811949 -0.005320722 0.003257176 0.006572945 0.003367762 0.001883995 0.001801752 0.003769799 -0.002193124 -0.003162034 -0.006627241 -0.002978362 0.007126934 0.003218794 -0.000438614 0.005452867 0.000618748 0.001990905 -0.004261537 0.003746061 -0.004395910 0.000609003 -0.007493518 -0.002437435 -0.007445631 -0.006163983 0.002406847 0.002784443 0.007196139 -0.003202375 0.004513224 0.005905661 0.004081475 -0.005950125 -0.005981157 -0.004888060 -0.001124375 0.005262651 0.004462052 0.003842578 0.005374729 -0.005044817 -0.003550308 0.003107400 0.006058149 0.003980886 -0.003603756 -0.000960328 0.006224362 -0.001544735 0.007208147 0.004377525 0.003945663 -0.006442652 -0.001834861 -0.005599669 -0.001100986 0.004489648 0.002356579 0.005138099 -0.005408067 -0.005084233 -0.004435506 -0.002846351 -0.005808120 0.003535567 0.002790777 -0.003938637 -0.005444249 -0.003455323 0.006045464 -0.004994620 0.001594275 0.002982056 0.002238336 -0.006505220 -0.002438423 0.005884054 -0.000198138 -0.006356665 -0.004443779 -0.003891804 0.004349329 0.001202544 -0.004394461 0.007493518 0.004395384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -392.481153809983 -392.481191921346 -0.000038111363 -392.481281833718 -0.000089912372 -392.481281857632 -0.000000023914 -392.481282002430 -0.000000144798 -392.481282064471 -0.000000062041 -392.481282074704 -0.000000010233 -392.481282074775 -0.000000000071 -392.481282074770 0.000000000004 -392.481282075 9 3.901589543846e+02 -1.991042060841e+03 6.673058965893e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 939524096 MDV= 890731622 LenX= 890731622 LenY= 890711581 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= 9870 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 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 -9.892960 -9.889416 -9.888071 -9.887010 -9.886355 -9.885923 -9.881370 -9.878777 -9.878704 -9.872336 -0.738934 -0.695213 -0.694488 -0.654122 -0.602247 -0.598565 -0.545838 -0.522961 -0.506955 -0.452903 -0.423873 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22.420119 22.546569 22.556495 22.582657 22.650031 22.652230 22.660169 22.668363 22.699871 22.764371 15.956690 15.958202 15.959002 15.959262 15.956935 15.957404 15.955887 15.957979 15.957754 15.957787 1.378805 1.342723 1.368215 1.428914 1.394570 1.421052 1.373778 1.273662 1.373685 1.181419 0.881610 0.978327 0.954082 0.930737 0.991969 1.019657 1.080126 1.051051 1.162630 1.169105 1.110272 1.158527 1.135915 1.132877 1.203928 1.088675 1.142705 1.206874 1.323553 1.243132 1.434833 0.992690 0.940437 1.037035 0.981711 0.964023 1.108390 1.016367 1.047047 1.041665 0.998845 1.083046 0.964557 1.009945 1.023948 1.096886 1.079419 1.065552 1.047208 1.096319 1.165929 1.130023 1.045543 1.376751 1.250543 1.409372 1.288890 1.360412 1.275399 1.348109 1.307063 1.225354 1.208394 1.242773 1.132438 1.488663 1.302032 1.338426 1.523447 1.540183 1.738849 1.521668 1.358819 1.943191 1.921919 2.368807 2.370119 2.373516 2.315043 2.039547 2.304660 2.230373 1.876285 1.947986 2.018695 1.788141 1.753906 2.979618 1.666833 2.101530 2.104654 2.978068 3.092387 3.073444 2.971462 2.983580 3.070312 2.963897 2.917629 2.941174 2.616947 2.764704 2.569175 2.567210 2.531312 2.642574 2.664625 2.575319 2.741920 2.664219 2.713001 2.578045 2.619470 2.635999 2.675625 2.641023 2.677137 2.693704 2.815847 2.881108 57.411789 57.412665 57.412784 57.403172 57.386227 57.395193 57.374254 57.376015 57.390395 57.400089 3.901589543846D+02 PT4136.399S 2017-07-12T16:51:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 H H 0.564508 -0.586639 -0.571803 -0.381531 -0.390203 -0.414798 -0.451089 -0.682437 -0.697509 -0.679038 0.211281 0.214621 0.211086 0.217733 0.205495 0.203947 0.211184 0.219598 0.228429 0.212588 0.207851 0.211346 0.225244 0.210026 0.212863 0.221234 0.210345 0.220736 0.213331 0.221602 0.00000 -9.88592 -9.88137 -9.87878 -9.87870 -9.87234 -0.73893 -0.69521 -0.69449 -0.65412 -0.60225 -0.59856 -0.54584 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22.69987 22.76437 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 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 -9.89296 -9.88942 -9.88807 -9.88701 -9.88635 -9.88592 -9.88137 -9.87878 -9.87870 -9.87234 -0.73893 -0.69521 -0.69449 -0.65412 -0.60225 -0.59856 -0.54584 -0.52296 -0.50695 -0.45290 -0.42387 -0.39562 -0.38847 -0.38665 -0.37505 -0.35630 -0.35206 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.17447 0.81399 0.75414 0.38895 0.90927 0.85069 0.78737 -0.12071 -0.10803 0.03918 1.17430 0.81416 0.72327 0.68808 0.91050 0.87205 0.87954 0.22647 0.11707 0.15755 1.17427 0.81414 0.72086 0.69915 0.90454 0.88115 0.88351 0.20183 0.11275 0.15584 1.17433 0.81429 0.72661 0.60836 0.87882 0.88118 0.88145 0.13656 0.13623 0.12650 1.17433 0.81427 0.72657 0.60644 0.89602 0.86757 0.87897 0.14801 0.11137 0.14402 1.17444 0.81405 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0.203378 0.196719 0.202532 0.212037 0.212993 0.210526 0.204378 0.210573 0.231259 0.203078 0.210053 0.219466 0.210004 0.211933 0.213348 0.219114 0.00000 8.58698854e-02 -7.04076062e-02 -1.13159609e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2183 -0.1790 -0.0288 0.2837 -64.3224 -65.1499 -66.4598 0.9283 -0.4508 1.1131 0.9883 0.1608 -1.1491 0.9283 -0.4508 1.1131 -8.6885 0.4589 13.1645 -4.1987 0.2693 8.3715 -2.3377 1.2620 7.6574 -2.6770 -1378.7661 -1524.3532 -277.6974 69.9997 -48.4277 70.7266 49.3811 -42.3798 47.0914 -482.6673 -273.8905 -292.6046 16.4413 -12.1302 21.6378 0 -392.4812821 7.155E-9 1.942E-5 0.7347764,0.119554,-0.8543304,0.6901494,-0.3351927,0.8275639 C01 [X(C10H20)] 0.0858699 -0.0704076 -0.011316 @ -0.000014600 -0.000068751 0.000056751 -0.000019730 0.000042182 -0.000014095 -0.000001773 0.000017715 -0.000028453 0.000005678 -0.000025131 -0.000008904 0.000028642 0.000006520 0.000030164 0.000061635 -0.000018453 0.000006932 -0.000055202 0.000041956 -0.000045064 -0.000001580 -0.000013042 -0.000006007 -0.000006862 -0.000000301 0.000006722 0.000021476 -0.000021102 0.000020451 0.000004566 0.000007628 0.000006643 -0.000021566 0.000021445 -0.000029647 -0.000028337 0.000003149 -0.000003990 0.000006928 -0.000003304 -0.000002330 0.000002206 0.000007939 -0.000010868 0.000015845 0.000016854 -0.000018001 0.000001772 -0.000021979 -0.000000707 0.000005296 -0.000001750 -0.000000014 -0.000004709 0.000002119 -0.000014205 0.000002173 -0.000008677 0.000015693 0.000018445 0.000009712 0.000006640 0.000006353 -0.000012564 -0.000005169 -0.000007989 0.000012607 -0.000012457 -0.000001023 -0.000005500 0.000000191 -0.000005846 0.000004514 0.000012306 -0.000008299 0.000011761 0.000014289 0.000005618 -0.000002728 0.000015707 -0.000007691 0.000000453 -0.000000393 -0.000001076 0.000002817 0.000001152 -0.000000352 -0.000006091 0.000006665 120.107 AuxInfo=1/0/N:10,8,9,7,4,5,6,2,3,1/E:(2,3)(5,6)(8,9)/CRV:7.3,10.3/rA:30C3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s6;s4;s5;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000138270 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:10,8,9,7,4,5,6,2,3,1/E:(2,3)(5,6)(8,9)/CRV:7.3,10.3/rA:30C3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s6;s4;s5;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23402.inp" -scrdir="/scratch/" chk=000138270-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 000138270 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 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 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000178 0.000053 0.084726 0.031661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.079310e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 541.0959540449 140 320 140 40 40 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 30 30 30 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 0 120.107 AuxInfo=1/0/N:10,8,9,7,4,5,6,2,3,1/E:(2,3)(5,6)(8,9)/CRV:7.3,10.3/rA:30C3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s6;s4;s5;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.527125 0.000000 1.525983 2.586649 0.000000 2.587932 1.558595 3.298835 0.000000 2.564460 3.401671 1.555657 4.421804 0.000000 1.365707 2.515381 2.547846 3.540420 3.418108 0.000000 2.589218 3.970137 3.137826 4.899737 3.825648 1.516445 0.000000 3.199009 2.590614 4.125418 1.543258 5.469809 3.647157 4.861383 0.000000 3.938019 4.723649 2.578388 5.475388 1.543626 4.809872 4.983851 6.563816 0.000000 3.669989 4.899915 4.275038 5.492110 5.223789 2.547940 1.551854 5.012157 6.269285 0.000000 2.170664 1.108072 3.508693 2.179071 4.196054 2.621525 4.131550 2.784026 5.624942 4.973748 0.000000 2.163972 1.110505 2.745317 2.178548 3.094515 3.292424 4.653269 3.521661 4.323316 5.771370 1.780992 0.000000 2.167967 2.674035 1.109198 2.907747 2.174345 3.385129 4.118671 3.897234 2.765100 5.082702 3.751582 2.712608 0.000000 2.186265 3.484161 1.107110 4.023651 2.176997 2.745822 2.815369 4.546489 2.807552 3.757213 4.330329 3.810580 1.773376 0.000000 3.514486 2.180196 4.195356 1.108449 5.114389 4.475396 5.902286 2.179643 6.121965 6.529228 2.538400 2.419489 3.710637 5.020163 0.000000 2.804639 2.193542 2.972763 1.108500 4.148826 3.932647 5.109546 2.181071 4.937634 5.718310 3.095992 2.552913 2.262178 3.615726 1.773886 0.000000 2.766850 3.112629 2.187940 4.232687 1.108385 3.752462 4.467122 5.470534 2.182584 5.903310 3.829969 2.483859 2.547538 3.091757 4.717300 4.087877 0.000000 2.813289 3.865220 2.181240 5.080770 1.107626 3.232422 3.338574 5.968237 2.186379 4.833102 4.446388 3.684310 3.085457 2.511347 5.822474 4.966660 1.772806 0.000000 2.115352 2.676733 3.528173 3.659614 4.344540 1.102768 2.215766 3.534971 5.804042 2.853573 2.321482 3.546554 4.249926 3.821488 4.458548 4.316625 4.485965 4.135283 0.000000 2.748605 4.265943 2.706435 5.137595 3.283305 2.172037 1.105657 5.278061 4.193475 2.186844 4.673415 4.800586 3.700837 2.109074 6.171006 5.116417 4.135183 2.816475 3.124152 0.000000 3.278007 4.553359 3.861053 5.684618 4.180878 2.153518 1.110356 5.720317 5.367324 2.175482 4.546578 5.117057 4.920554 3.649044 6.609730 5.985086 4.731631 3.438986 2.566298 1.772490 0.000000 4.181678 3.551674 4.900593 2.200205 6.286749 4.685565 5.807318 1.105758 7.233888 5.815513 3.810138 4.358989 4.482578 5.250149 2.536702 2.512171 6.301649 6.878735 4.610366 6.149796 6.723445 0.000000 2.879915 2.841511 3.755420 2.195542 5.213640 3.077278 4.059877 1.104860 6.288305 4.033616 3.112348 3.876940 3.700567 3.932751 3.104515 2.561445 5.426882 5.602348 3.100085 4.462549 5.002359 1.790984 0.000000 3.622595 2.867161 4.813611 2.196280 6.043985 3.811630 5.085057 1.106818 7.279709 5.181706 2.610344 3.814485 4.742574 5.286488 2.529308 3.105969 5.945932 6.417275 3.371775 5.695624 5.803564 1.788125 1.784710 0.000000 4.275086 5.298478 2.838121 5.962696 2.198639 4.961914 4.835336 6.863246 1.106670 5.973795 6.204335 5.090857 3.108770 2.615592 6.732684 5.365079 3.109187 2.556388 6.031000 3.882455 5.266406 7.497290 6.426094 7.631296 0.000000 4.759690 5.469658 3.543572 6.349932 2.202852 5.558158 5.682826 7.509919 1.105621 7.052607 6.284052 4.929398 3.790394 3.817158 6.910061 5.878977 2.533801 2.532819 6.502418 4.912818 5.886070 8.217721 7.278351 8.160119 1.787211 0.000000 4.245783 4.773780 2.848257 5.257129 2.198891 5.317992 5.679780 6.436338 1.106600 6.876745 5.774124 4.295376 2.580519 3.187753 5.799048 4.563875 2.546244 3.111637 6.277522 4.932099 6.192966 6.973497 6.277648 7.239125 1.785598 1.787404 0.000000 4.052710 5.044944 4.960527 5.627004 5.915193 2.796142 2.203275 4.972079 7.100101 1.106154 4.883132 5.987234 5.739856 4.620178 6.582707 6.042726 6.450448 5.512004 2.653478 3.110253 2.546716 5.792847 4.074842 4.908739 6.913035 7.859850 7.688671 0.000000 4.604810 5.922925 5.001991 6.546603 5.800859 3.508216 2.207610 6.084096 6.696979 1.105956 6.022838 6.734997 5.850919 4.330029 7.598877 6.699363 6.579168 5.290755 3.861293 2.537782 2.506318 6.845664 5.075276 6.275607 6.256267 7.416139 7.387631 1.788585 0.000000 3.663102 4.820274 4.140026 5.108350 5.329497 2.833853 2.201243 4.492290 6.264156 1.105092 5.037604 5.750141 4.752677 3.535754 6.178475 5.213087 6.043674 5.153281 3.225789 2.545734 3.101467 5.149618 3.423809 4.819594 5.923366 7.163576 6.722033 1.785080 1.792137 0.000000 C10H20 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 0 120.107 AuxInfo=1/0/N:10,8,9,7,4,5,6,2,3,1/E:(2,3)(5,6)(8,9)/CRV:7.3,10.3/rA:30C3CCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s6;s4;s5;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0593190 0.8834664 0.5405154 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= 5050 NPrTT= 24580 LenC2= 4837 LenP2D= 16405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.45D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -392.169578928271 -392.271334789797 -0.101755861527 -392.480663591556 -0.209328801759 -392.480481902842 0.000181688714 -392.481196053859 -0.000714151017 -392.481375319990 -0.000179266131 -392.481383560739 -0.000008240749 -392.481309421065 0.000074139674 -392.481309558415 -0.000000137350 -392.481309543609 0.000000014806 -392.481309580136 -0.000000036528 -392.481309583929 -0.000000003792 -392.481309584064 -0.000000000136 -392.481309584062 0.000000000003 -392.481309584 14 3.901588593184e+02 -1.991041994522e+03 6.673058715751e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194255. IVT= 79330 IEndB= 79330 NGot= 402653184 MDV= 353860470 LenX= 353860470 LenY= 353840429 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= 9870 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50123573. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.30D-15 1.08D-09 XBig12= 1.42D+02 7.43D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.30D-15 1.08D-09 XBig12= 1.34D+01 1.06D+00. 90 vectors produced by pass 2 Test12= 4.30D-15 1.08D-09 XBig12= 3.42D-02 1.46D-02. 90 vectors produced by pass 3 Test12= 4.30D-15 1.08D-09 XBig12= 4.46D-06 1.69D-04. 28 vectors produced by pass 4 Test12= 4.30D-15 1.08D-09 XBig12= 9.53D-11 8.62D-07. 3 vectors produced by pass 5 Test12= 4.30D-15 1.08D-09 XBig12= 2.36D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 391 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.349 5.665 125.100 2.534 1.737 89.447 164.396 16.451 202.514 9.751 8.688 148.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1009.300S 2017-07-12T16:55:44.000+02:00 -9.89296 -9.88941 -9.88807 -9.88702 -9.88636 -9.88593 -9.88137 -9.87878 -9.87870 -9.87234 -0.73894 -0.69522 -0.69449 -0.65412 -0.60225 -0.59856 -0.54584 -0.52296 -0.50696 -0.45290 -0.42387 -0.39562 -0.38847 -0.38666 -0.37506 -0.35630 -0.35206 -0.34157 -0.33526 -0.32168 -0.31253 -0.30490 -0.29701 -0.29294 -0.28692 -0.28287 -0.27885 -0.27203 -0.25841 -0.19118 -0.00352 0.08332 0.09216 0.10112 0.10601 0.11094 0.11924 0.12406 0.13061 0.14196 0.14584 0.15559 0.16273 0.17018 0.17657 0.17853 0.18229 0.18608 0.18777 0.18939 0.19701 0.19853 0.20298 0.21176 0.22062 0.23155 0.23765 0.25344 0.26138 0.26773 0.27169 0.27967 0.29405 0.29563 0.30364 0.30646 0.31152 0.32454 0.34087 0.34414 0.35845 0.37552 0.37665 0.39156 0.39314 0.42645 0.43383 0.45398 0.46879 0.47332 0.47986 0.50237 0.53598 0.54410 0.55966 0.59292 0.60882 0.63152 0.65515 0.74223 0.75598 0.87214 0.88172 0.88968 0.93076 0.95078 0.98106 0.99373 1.01531 1.03429 1.03880 1.04746 1.07086 1.07359 1.09220 1.09854 1.10805 1.11243 1.13295 1.14023 1.14611 1.17547 1.17931 1.21472 1.25008 1.28761 1.33363 1.36759 1.40886 1.49024 22.42012 22.54657 22.55650 22.58266 22.65003 22.65223 22.66017 22.66836 22.69987 22.76437 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 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 H H 0.510635 -0.562976 -0.548069 -0.364312 -0.367514 -0.353830 -0.443351 -0.679650 -0.687926 -0.673143 0.205980 0.197326 0.192211 0.203348 0.203384 0.196733 0.202525 0.212012 0.213011 0.210490 0.204350 0.210579 0.231292 0.203107 0.210013 0.219427 0.209967 0.211926 0.213341 0.219115 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.510635 -0.159670 -0.152510 0.035804 0.047023 -0.140819 -0.028512 -0.034672 -0.048519 -0.028761 0.00000 -1.02473350e-01 -3.82386125e-02 -2.19812494e-02 1.16349309e+02 5.66480827e+00 1.25100166e+02 2.53407628e+00 1.73660304e+00 8.94465963e+01 -1.8617 -0.0009 -0.0006 -0.0005 3.5027 16.8061 34.7246 47.1619 52.0800 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4132 47.1388 51.7890 72.6439 79.9823 141.2026 167.3571 190.5201 204.4099 220.8492 243.5419 298.2181 337.0930 360.4318 400.8144 452.4317 498.1750 618.1084 733.8830 750.8180 781.6120 806.9398 851.2963 867.5262 875.2899 880.9833 898.2677 926.7298 1016.5199 1027.7866 1051.2280 1064.3514 1068.1056 1078.3376 1091.5371 1098.6381 1140.4767 1202.3351 1217.4794 1234.2808 1254.6327 1256.5652 1271.6446 1286.2483 1307.5133 1315.9030 1333.5195 1337.5822 1365.4417 1384.9027 1386.2440 1387.3064 1460.6756 1464.3892 1468.8954 1471.5423 1473.5907 1474.8216 1475.3915 1480.0040 1483.6026 1485.4854 1497.2432 1677.6246 2954.6971 2964.3464 2968.6238 2971.3481 2972.4812 2974.6361 2976.6396 2980.9847 3013.6983 3014.8044 3027.7526 3032.2725 3038.8471 3062.3921 3067.6783 3068.8960 3070.8730 3072.8018 3077.8268 3079.5674 2.5664 2.4853 2.4934 2.6818 1.6695 1.6150 2.5990 1.8492 1.3275 1.1553 1.4896 2.0941 2.3966 2.0989 2.8125 2.2650 2.4987 2.7756 1.2859 1.3079 1.2566 1.7003 1.8085 1.5036 1.3693 1.6058 1.6635 1.7709 1.7316 2.0881 2.4661 1.5158 1.7122 2.4261 1.9427 1.7834 2.1385 2.0026 1.2614 1.3360 1.2363 1.2261 1.2866 1.1009 1.3883 1.4632 1.4244 1.4189 1.5272 1.2258 1.2199 1.2168 1.0882 1.0839 1.0689 1.0543 1.0437 1.0435 1.0519 1.0583 1.0708 1.0599 1.0934 7.3744 1.0605 1.0651 1.0537 1.0411 1.0412 1.0364 1.0546 1.0608 1.0976 1.0996 1.1006 1.0931 1.1014 1.0917 1.0994 1.1012 1.0992 1.0982 1.0999 1.1002 0.0018 0.0033 0.0039 0.0083 0.0063 0.0190 0.0429 0.0395 0.0327 0.0332 0.0521 0.1097 0.1605 0.1607 0.2662 0.2732 0.3654 0.6248 0.4080 0.4344 0.4523 0.6523 0.7722 0.6667 0.6181 0.7343 0.7908 0.8961 1.0542 1.2996 1.6057 1.0117 1.1509 1.6622 1.3637 1.2683 1.6388 1.7056 1.1016 1.1992 1.1466 1.1406 1.2258 1.0731 1.3983 1.4928 1.4924 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