Gaussian 09 GINC-KIMIK2065 CBGUSER 000069825 EM64L-G09RevD.01 10-Jun-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 180.16049999999996 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,5,6,3,4,1,2/CRV:1.2,3.2/rA:43CCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23221.inp" -scrdir="/scratch/" chk=000069825.chk nprocshared=4 mem=3GB #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 000069825 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 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 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 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 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 1 1 1 1 1 1 1 1 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 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 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 2 3 16 17 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 40 41 42 15 43 1.5304 1.5305 1.0968 1.0969 1.5304 1.0966 1.0967 1.5303 1.0966 1.0966 1.5323 1.0971 1.0971 1.5325 1.0971 1.0972 1.5309 1.097 1.0969 1.5311 1.0969 1.0969 1.535 1.0962 1.0969 1.5311 1.0969 1.097 1.5303 1.0979 1.0972 1.5209 1.0965 1.0965 1.4693 1.0962 1.0962 1.0946 1.0944 1.0945 1.2006 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 16 1 1 1 4 4 18 1 1 1 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 40 40 41 1 1 1 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 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 111.3335 109.6461 109.4798 109.6185 109.5061 107.163 111.226 109.757 109.6141 109.4197 109.5534 107.1818 111.2059 109.7531 109.6365 109.5618 109.4063 107.1892 113.3517 109.4021 109.0855 108.9487 109.0689 106.7734 113.5106 109.2646 109.1897 109.0358 108.8709 106.748 113.2662 109.138 109.1064 109.003 109.3267 106.7965 113.3492 109.0986 109.0809 109.192 109.1196 106.7917 113.3303 108.617 109.16 109.7467 108.9754 106.804 113.2712 109.3172 109.0123 109.1495 109.1095 106.7754 115.2853 108.7139 108.6679 109.1427 108.2053 106.4708 113.6449 109.3039 109.2856 108.6242 108.9397 106.817 112.4198 109.4732 108.9617 109.6332 109.3436 106.8504 110.8478 110.3648 110.8789 108.1873 108.2964 108.169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 A81 A82 12 14 12 14 14 15 14 15 15 43 15 43 1 5 1 5 -1 -1 -2 -2 180.2123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9738 180.1442 180.0008 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3 3 3 16 16 16 17 17 17 2 2 2 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 1 1 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 40 41 42 40 41 42 40 41 42 -178.6108 -57.3794 60.0859 59.9119 -178.8567 -61.3914 -57.3869 63.8444 -178.6902 178.6805 -59.9253 57.5599 -59.8261 61.5681 179.0533 57.472 178.8662 -63.6486 -178.7105 -56.9044 59.5586 59.861 -178.3329 -61.8699 -57.3716 64.4345 -179.1025 -178.7276 59.3461 -57.0678 59.7665 -62.1598 -178.5737 -57.4722 -179.3984 64.1876 -176.9831 -55.3562 60.9983 60.9578 -177.4153 -61.0608 -55.2428 66.384 -177.2615 179.1003 -59.0031 57.3093 -58.8462 63.0504 179.3628 57.2628 179.1594 -64.5282 -179.4697 58.2846 -57.8191 58.8278 -63.418 -179.5216 -57.574 -179.8198 64.0765 -179.9415 58.111 -58.2654 58.2141 -63.7334 179.8902 -58.1722 179.8804 63.5039 179.1191 -57.9975 57.4971 -59.2658 63.6177 179.1123 57.3652 -179.7513 -64.2567 177.067 55.5499 -61.0232 -60.8919 177.591 61.0179 55.4454 -66.0717 177.3552 62.1235 -59.977 -176.5022 -60.5315 177.368 60.8428 -176.0053 61.8942 -54.631 60.0727 179.9153 -60.2449 -178.0321 -58.1896 61.6502 -62.0289 57.8137 177.6534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 52402 LenC2= 8125 LenP2D= 25423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.09D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00296 0.00328 0.00343 0.00346 0.00356 0.00360 0.00361 0.00364 0.00365 0.00372 0.00484 0.02881 0.03125 0.03412 0.03431 0.03440 0.03444 0.03447 0.03448 0.03452 0.03454 0.03455 0.03476 0.03531 0.04386 0.04797 0.04801 0.04801 0.04802 0.04803 0.04805 0.04809 0.04810 0.04850 0.04879 0.05236 0.05533 0.05600 0.06103 0.07536 0.08165 0.08285 0.08389 0.08432 0.08453 0.08460 0.08462 0.08463 0.08466 0.08469 0.08470 0.08503 0.12193 0.12264 0.12275 0.12276 0.12296 0.12298 0.12299 0.12300 0.12300 0.12304 0.12316 0.15831 0.15999 0.16022 0.16066 0.16106 0.20587 0.21862 0.21889 0.21906 0.21909 0.21910 0.21910 0.21910 0.21913 0.22156 0.22400 0.24280 0.28457 0.28952 0.29201 0.29229 0.29298 0.29317 0.29372 0.29381 0.29386 0.29397 0.30245 0.32291 0.33558 0.33888 0.33950 0.33996 0.34000 0.34009 0.34009 0.34016 0.34022 0.34026 0.34029 0.34030 0.34031 0.34038 0.34043 0.34048 0.34057 0.34059 0.34064 0.34071 0.34087 0.34106 0.34109 0.34243 0.34280 0.34299 0.34585 0.35840 0.37845 1.04480 RFO step: Lambda=-3.18887910D-08. 1 2 3 0.00204189 0.00000311 0.00000000 0.00000188 0.00000001 0.00000001 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 R38 R39 R40 R41 R42 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.92028 2.92020 2.09818 2.09816 2.92015 2.09813 2.09836 2.92036 2.09831 2.09819 2.92041 2.09806 2.09775 2.92045 2.09815 2.09821 2.91991 2.09795 2.09872 2.92046 2.09833 2.09827 2.91712 2.09423 2.09829 2.92131 2.09826 2.09832 2.94111 2.09297 2.09548 2.91800 2.09631 2.09628 2.78948 2.09523 2.09387 2.09108 2.08946 2.09112 2.33240 2.03045 1.97902 1.90676 1.90690 1.90679 1.90667 1.85350 1.97850 1.90659 1.90694 1.90703 1.90692 1.85370 1.97895 1.90674 1.90686 1.90700 1.90656 1.85354 1.97838 1.90683 1.90730 1.90695 1.90653 1.85371 1.97896 1.90685 1.90692 1.90683 1.90660 1.85348 1.97597 1.90652 1.90645 1.90668 1.90987 1.85439 1.97933 1.90675 1.90668 1.90685 1.90645 1.85357 1.97030 1.91172 1.90839 1.90504 1.90761 1.85736 1.97858 1.90818 1.90813 1.90580 1.90550 1.85347 1.98194 1.91299 1.91218 1.90287 1.88471 1.86541 1.97258 1.90462 1.90483 1.91190 1.91210 1.85402 1.98359 1.90512 1.91044 1.90257 1.89848 1.85958 1.93676 1.94746 1.93673 1.88130 1.87742 1.88135 3.14581 3.14277 3.13408 3.14329 3.13929 -1.01285 1.00813 1.00808 3.13913 -1.12307 -1.01274 1.11831 3.13930 3.13972 -1.01205 1.00877 -1.01228 1.11914 3.13996 1.00843 3.13984 -1.12252 -3.14098 -1.00995 1.01138 1.01140 -3.14076 -1.11942 -1.00981 1.12121 -3.14064 3.13927 1.00798 -1.01287 1.00800 -1.12329 3.13904 -1.01280 3.13909 1.11824 3.14096 -1.01341 1.00809 1.01000 3.13882 -1.12287 -1.01097 1.11785 3.13935 3.13822 -1.01347 1.00730 -1.01366 1.11783 3.13860 1.00701 3.13850 -1.12392 -3.13787 1.01871 -1.01036 1.01658 -1.11002 -3.13908 -1.00691 -3.13352 1.12060 3.13946 1.00878 -1.01348 1.00802 -1.12266 3.13827 -1.01268 3.13983 1.11757 3.13770 -1.01274 1.02894 -1.01512 1.11762 -3.12388 1.00974 -3.14069 -1.09901 3.13919 1.00735 -1.01176 -1.01200 3.13934 1.12024 1.00747 -1.12437 3.13971 1.10872 -1.01897 -3.04814 -1.02963 3.12586 1.09670 -3.05033 1.10516 -0.92400 1.04270 3.14110 -1.04365 -3.11273 -1.01433 1.08411 -1.08546 1.01294 3.11137 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 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0.00005 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00005 0.00000 0.00003 0.00006 0.00002 0.00001 0.00004 0.00003 0.00001 0.00000 0.00002 0.00002 0.00008 0.00001 0.00002 0.00005 0.00001 0.00002 0.00004 0.00004 0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00008 0.00007 0.00010 0.00001 0.00002 -0.00006 -0.00002 -0.00005 0.00009 -0.00004 -0.00007 0.00005 -0.00008 0.00005 0.00010 -0.00004 -0.00001 0.00005 0.00001 -0.00003 0.00003 -0.00004 -0.00003 0.00007 -0.00008 0.00004 0.00004 -0.00006 -0.00006 0.00002 0.00004 0.00005 0.00000 -0.00006 -0.00010 0.00006 -0.00002 0.00010 0.00002 0.00005 -0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00010 -0.00007 -0.00004 0.00002 0.00005 -0.00002 -0.00011 0.00009 0.00007 -0.00008 -0.00001 0.00006 0.00001 -0.00003 -0.00006 0.00004 -0.00013 -0.00001 0.00001 0.00003 0.00010 0.00002 0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00004 -0.00013 0.00011 -0.00013 -0.00021 -0.00090 -0.00090 -0.00081 -0.00075 -0.00074 -0.00065 -0.00087 -0.00086 -0.00077 0.00020 0.00002 0.00012 0.00009 -0.00009 0.00002 0.00021 0.00002 0.00013 -0.00176 -0.00179 -0.00173 -0.00179 -0.00182 -0.00175 -0.00186 -0.00189 -0.00183 -0.00012 0.00004 -0.00004 0.00006 0.00021 0.00014 -0.00004 0.00011 0.00004 -0.00087 -0.00090 -0.00092 -0.00083 -0.00086 -0.00088 -0.00086 -0.00089 -0.00091 0.00151 0.00137 0.00137 0.00138 0.00124 0.00124 0.00141 0.00127 0.00128 -0.00138 -0.00138 -0.00137 -0.00129 -0.00130 -0.00129 -0.00135 -0.00135 -0.00134 0.00107 0.00117 0.00110 0.00125 0.00135 0.00128 0.00118 0.00128 0.00121 -0.00061 -0.00048 -0.00065 -0.00060 -0.00047 -0.00064 -0.00064 -0.00051 -0.00068 0.00125 0.00126 0.00117 0.00117 0.00118 0.00109 0.00114 0.00115 0.00106 -0.00030 -0.00024 -0.00026 -0.00037 -0.00031 -0.00033 -0.00036 -0.00030 -0.00032 0.00083 0.00084 0.00077 0.00087 0.00088 0.00081 0.00086 0.00088 0.00081 2.92032 2.92024 2.09817 2.09815 2.92019 2.09813 2.09835 2.92039 2.09830 2.09819 2.92046 2.09806 2.09778 2.92051 2.09817 2.09822 2.91995 2.09798 2.09873 2.92045 2.09835 2.09829 2.91720 2.09424 2.09831 2.92135 2.09827 2.09833 2.94116 2.09301 2.09551 2.91800 2.09632 2.09630 2.78946 2.09521 2.09386 2.09107 2.08950 2.09114 2.33240 2.03045 1.97894 1.90676 1.90690 1.90670 1.90675 1.85360 1.97851 1.90662 1.90688 1.90702 1.90687 1.85379 1.97892 1.90666 1.90691 1.90692 1.90662 1.85364 1.97834 1.90683 1.90735 1.90695 1.90649 1.85375 1.97892 1.90682 1.90699 1.90675 1.90665 1.85353 1.97592 1.90646 1.90648 1.90672 1.90993 1.85439 1.97928 1.90665 1.90674 1.90683 1.90655 1.85359 1.97036 1.91170 1.90841 1.90502 1.90758 1.85735 1.97859 1.90815 1.90824 1.90573 1.90546 1.85349 1.98199 1.91297 1.91207 1.90296 1.88478 1.86533 1.97257 1.90468 1.90484 1.91187 1.91203 1.85407 1.98345 1.90511 1.91045 1.90260 1.89858 1.85960 1.93679 1.94743 1.93674 1.88132 1.87745 1.88131 3.14567 3.14288 3.13396 3.14307 3.13838 -1.01375 1.00732 1.00734 3.13839 -1.12372 -1.01360 1.11745 3.13852 3.13992 -1.01203 1.00889 -1.01219 1.11905 3.13998 1.00863 3.13987 -1.12239 3.14044 -1.01174 1.00965 1.00962 3.14061 -1.12117 -1.01168 1.11932 3.14072 3.13915 1.00802 -1.01291 1.00806 -1.12307 3.13918 -1.01285 3.13920 1.11828 3.14009 -1.01431 1.00718 1.00916 3.13795 -1.12375 -1.01183 1.11696 3.13844 3.13973 -1.01210 1.00867 -1.01228 1.11907 3.13984 1.00842 3.13977 -1.12264 -3.13925 1.01733 -1.01173 1.01529 -1.11132 -3.14037 -1.00826 -3.13487 1.11926 3.14052 1.00995 -1.01238 1.00927 -1.12130 3.13955 -1.01150 3.14112 1.11878 3.13709 -1.01321 1.02830 -1.01573 1.11715 -3.12452 1.00910 -3.14120 -1.09969 3.14044 1.00861 -1.01059 -1.01083 3.14052 1.12133 1.00861 -1.12322 3.14077 1.10842 -1.01921 -3.04839 -1.03000 3.12556 1.09637 -3.05069 1.10486 -0.92432 1.04353 -3.14125 -1.04288 -3.11186 -1.01345 1.08492 -1.08459 1.01382 3.11218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.010254 0.002042 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.818490e-07 Optimization completed on the basis of negligible forces. -- 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 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 2 3 16 17 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 40 41 42 15 43 1.5453 1.5453 1.1103 1.1103 1.5453 1.1103 1.1104 1.5454 1.1104 1.1103 1.5454 1.1102 1.1101 1.5454 1.1103 1.1103 1.5451 1.1102 1.1106 1.5454 1.1104 1.1104 1.5437 1.1082 1.1104 1.5459 1.1103 1.1104 1.5564 1.1076 1.1089 1.5441 1.1093 1.1093 1.4761 1.1087 1.108 1.1066 1.1057 1.1066 1.2343 1.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 16 1 1 1 4 4 18 1 1 1 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 40 40 41 1 1 1 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 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 113.3895 109.2493 109.2575 109.2509 109.2443 106.1979 113.36 109.2398 109.2595 109.265 109.2584 106.2092 113.3856 109.2479 109.2552 109.263 109.2381 106.1998 113.3527 109.2536 109.2803 109.2599 109.236 106.21 113.386 109.2545 109.2583 109.2536 109.2402 106.1967 113.215 109.2355 109.2318 109.2447 109.4277 106.2488 113.4074 109.2487 109.2445 109.2546 109.2315 106.2017 112.8901 109.5332 109.3429 109.1506 109.2981 106.4187 113.3643 109.3308 109.3279 109.1944 109.1772 106.196 113.5567 109.6064 109.5597 109.0267 107.9858 106.88 113.0206 109.1269 109.1385 109.544 109.5551 106.2277 113.6511 109.1551 109.4603 109.0092 108.7749 106.5463 110.9682 111.5813 110.9663 107.7907 107.5685 107.7933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 A80 A81 12 14 12 14 15 14 15 43 15 1 5 1 -1 -1 -2 180.2415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0676 179.5697 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3 3 3 16 16 16 17 17 17 2 2 2 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 1 1 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 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-58.068 57.7551 -64.3235 179.8096 -58.0222 179.8992 64.0322 179.7769 -58.0256 58.9541 -58.1623 64.0352 -178.9852 57.854 -179.9486 -62.9689 179.8623 57.7166 -57.9696 -57.9832 179.8712 64.1849 57.7239 -64.4217 179.892 63.5249 -58.383 -174.6454 -58.9933 179.0989 62.8364 -174.771 63.3211 -52.9413 59.7423 -180.0284 -59.797 -178.3461 -58.1167 62.1146 -62.1922 58.0371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 0 180.16049999999996 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8.793169 8.791785 10.022678 10.021906 7.466574 7.466649 11.342180 11.344209 6.268935 6.266734 12.590277 12.586391 4.939297 4.939919 13.911016 13.902407 3.820520 3.819015 15.157586 15.159967 2.530998 2.530661 16.485960 17.281648 1.787366 0.000000 7.863613 9.242853 6.724507 10.426662 5.319069 11.788984 4.283924 12.995231 2.843938 14.340481 2.198108 15.581891 1.106573 15.721859 15.948298 7.988935 7.783635 9.330117 9.500673 7.074846 6.844275 10.520365 10.368130 5.501652 5.200379 11.858607 11.990436 4.814652 4.471648 12.955413 13.070230 3.167139 2.615662 14.402626 14.515340 2.547892 3.108411 15.649958 16.499614 1.785544 1.787414 0.000000 9.031817 8.142011 10.429921 6.765894 11.433263 6.096955 12.830594 4.830408 13.900180 4.634645 15.290922 3.784823 16.395917 2.308722 1.074470 9.244695 8.633148 8.121836 8.772143 10.928810 10.415802 7.050172 6.221662 11.600532 11.121449 6.067181 6.917640 13.239761 12.819991 4.029337 5.221706 14.038800 13.646321 4.599644 5.665121 15.280030 15.633060 4.279943 4.268130 16.555140 17.370521 16.220700 0.000000 2.7414123 0.0864883 0.0849436 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= 190 190 190 190 190 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 52402 LenC2= 8066 LenP2D= 25190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.15D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 187 187 188 188 189 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -587.024375845025 -587.186370047522 -0.161994202497 -587.476118802896 -0.289748755374 -587.476301845074 -0.000183042178 -587.477192219746 -0.000890374673 -587.477449453222 -0.000257233476 -587.477456905974 -0.000007452752 -587.477483361936 -0.000026455962 -587.477483401626 -0.000000039690 -587.477483412426 -0.000000010800 -587.477483423681 -0.000000011255 -587.477483429364 -0.000000005683 -587.477483429421 -0.000000000057 -587.477483429442 -0.000000000021 -587.477483429 14 5.848778269817e+02 -3.126254629315e+03 1.071445628927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886365. IVT= 148416 IEndB= 148416 NGot= 402653184 MDV= 175201588 LenX= 175201588 LenY= 175158711 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34173653e-01 3.38849922e-01 5.60752969e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 1 1 1 1 1 1 1 1 1 1 -0.000590395 0.008245799 -0.008401163 0.003790576 -0.006000325 0.007101532 -0.002816357 -0.007143712 0.006495271 0.004173088 0.003825375 -0.003455119 -0.004640619 0.003200081 -0.003484574 0.001174188 -0.001074400 0.001169639 0.000499175 -0.001713277 0.002550391 0.002357351 0.000204051 -0.000125945 -0.000341281 0.001861451 -0.002298993 -0.008990760 0.003376125 -0.003770528 0.002760854 0.000909215 -0.000728633 0.000657862 -0.005733845 -0.001277347 -0.002580832 -0.000554232 0.000832088 -0.007214625 0.060665892 0.018214996 0.009558487 -0.059419490 -0.016019949 0.000009117 0.000398833 0.007763583 0.000508615 -0.007816442 -0.000560844 -0.000401825 -0.000289544 -0.007963926 -0.000748241 0.008074439 0.000514982 -0.000385012 0.008074153 0.000517075 0.000469323 -0.000216610 -0.008032632 -0.000577764 -0.000071946 0.008150487 0.000385864 -0.008104773 -0.000722255 0.000157342 0.000257778 0.008198301 0.001250864 -0.008172370 -0.000438482 -0.000103113 0.000377860 -0.008453311 -0.000592266 0.008599479 0.000856203 -0.001062128 0.008514882 0.000341772 0.000043598 -0.000173360 -0.008436767 0.001924300 -0.007557793 -0.000946878 -0.000088764 -0.000531808 0.008812302 -0.000202126 0.000026166 0.008495152 0.000775475 -0.008534936 -0.000479134 0.000643076 -0.000024536 -0.006658782 -0.000164744 0.007772542 0.001518131 0.001661184 0.000814587 -0.008283637 -0.000006863 0.008328319 0.000340693 0.000830577 -0.000149502 0.007692706 0.006336350 0.003266475 -0.002027716 -0.001728525 -0.000521476 0.007483661 -0.007454375 0.000963544 -0.001929568 -0.000261962 -0.007620821 -0.000759815 0.000985307 -0.006331851 -0.001792965 0.060665892 0.008966950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -587.485330460894 -587.485347921970 -0.000017461077 -587.485347816333 0.000000105637 -587.485347986973 -0.000000170639 -587.485348025640 -0.000000038667 -587.485348026941 -0.000000001301 -587.485348027019 -0.000000000078 -587.485348027019 0.000000000000 -587.485348027 8 5.839833263746e+02 -3.103755550280e+03 1.060725604305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886365. IVT= 148416 IEndB= 148416 NGot= 402653184 MDV= 175201588 LenX= 175201588 LenY= 175158711 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= 21321 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 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 -9.920214 -9.908043 -9.897179 -9.893914 -9.884950 -9.884467 -9.884112 -9.882737 -9.882234 -9.881756 -9.881581 -9.881449 -9.881361 -9.881269 -9.876124 -0.736375 -0.725729 -0.713130 -0.694958 -0.673277 -0.652489 -0.630104 -0.600363 -0.567218 -0.536239 -0.515532 -0.510062 -0.504459 -0.502719 -0.469024 -0.429657 -0.422594 -0.411191 -0.399602 -0.394419 -0.379360 -0.375492 -0.372786 -0.359901 -0.352940 -0.350812 -0.336340 -0.327708 -0.317458 -0.314131 -0.306280 -0.295958 -0.288746 -0.284099 -0.278525 -0.276956 -0.275589 -0.271833 -0.270777 -0.267896 -0.267226 -0.247758 -0.229035 -0.227666 0.013346 0.017859 0.085420 0.088176 0.089876 0.093881 0.096226 0.103586 0.108364 0.111780 0.120655 0.125533 0.137645 0.143420 0.147844 0.148526 0.151264 0.153514 0.154183 0.162745 0.167707 0.173130 0.176376 0.181597 0.182523 0.188490 0.189730 0.190958 0.195828 0.198530 0.201440 0.203599 0.204542 0.212804 0.221319 0.225662 0.235157 0.237308 0.238293 0.243489 0.246281 0.251187 0.257817 0.267725 0.271341 0.272520 0.282201 0.294678 0.297815 0.302514 0.308077 0.310733 0.311879 0.312696 0.323706 0.329759 0.335140 0.349421 0.356310 0.363929 0.366908 0.388281 0.390918 0.401342 0.402877 0.411593 0.425581 0.432884 0.441357 0.457531 0.464172 0.471206 0.472848 0.490840 0.502073 0.509916 0.511888 0.513718 0.520742 0.537261 0.554018 0.557657 0.564864 0.572310 0.589293 0.639785 0.658759 0.753547 0.836154 0.839196 0.847848 0.858497 0.887389 0.889165 0.921940 0.947936 0.952268 0.959711 0.971998 0.975359 0.978806 0.995796 1.002779 1.010125 1.012800 1.028418 1.032888 1.062936 1.086648 1.095011 1.100924 1.114150 1.122630 1.124917 1.148074 1.158623 1.172110 1.178289 1.180805 1.183686 1.184451 1.197132 1.222693 1.224414 1.262287 1.292699 1.338407 1.340955 1.364746 1.427153 1.499607 1.571643 22.386933 22.491478 22.536478 22.568475 22.590544 22.610307 22.629730 22.646782 22.659553 22.671359 22.683057 22.693209 22.697257 22.697940 22.762636 15.957839 15.953809 15.958343 15.955503 15.958076 15.958043 15.958934 15.958177 15.958107 15.958311 15.958207 15.958391 15.958104 15.957707 15.957734 1.363113 1.327688 1.353861 1.392987 1.466881 1.542964 1.481662 1.459327 1.469868 1.451636 1.317716 1.148469 1.234224 1.259403 1.236684 0.891836 0.863794 0.902394 1.010403 0.926945 1.098565 1.024763 0.982702 1.146128 1.157052 1.012658 1.149602 1.054509 1.326759 1.177643 1.083871 1.191877 1.093602 1.222965 1.380632 1.091224 1.201806 1.165895 1.043213 1.020414 1.003690 1.543333 1.179513 1.172108 1.330113 1.277779 1.088095 0.931978 1.031266 0.917680 1.124043 1.045165 1.133011 1.118636 1.028267 1.035963 1.165514 1.027689 0.972242 1.037941 1.057819 1.403725 1.012407 1.011615 1.055882 1.103784 1.290401 0.931204 0.974490 1.320201 1.177931 1.300983 1.063351 1.118206 1.098474 1.131427 1.205582 1.159217 1.330806 1.381478 1.366614 1.489258 1.548566 1.267880 1.270122 1.706807 1.150996 1.370710 1.467388 1.734085 1.262861 1.669887 1.432524 1.272917 1.206086 1.038163 1.077148 1.071775 1.545275 1.515677 1.659036 1.550841 1.471989 1.635868 1.662114 1.582343 1.626460 1.529402 2.103479 2.036311 1.967623 2.197834 1.859735 1.783624 1.610593 2.020464 2.202594 2.551407 2.571862 2.650967 1.410515 1.669354 2.584011 2.379412 1.151799 1.237761 1.827397 1.620854 1.850713 2.026118 1.529661 2.230139 2.055064 3.110822 3.367180 3.026565 3.080953 2.601272 3.128610 3.198621 3.129857 3.104502 2.429259 3.138681 3.122810 3.080325 3.106701 2.895734 2.641193 3.079417 3.071732 2.479162 2.574517 2.626193 2.621837 2.606900 2.661450 2.526633 2.546243 2.646331 2.539559 2.561683 2.605640 2.554585 2.567069 2.576386 2.688222 2.704082 2.702218 2.799048 3.134817 2.874207 2.794841 2.745331 2.789376 2.835921 57.374842 57.414728 57.416083 57.416203 57.413702 57.409710 57.404111 57.395676 57.386626 57.381702 57.378178 57.375043 57.373427 57.371325 57.438864 5.839833263746D+02 PT1440.100S 2017-06-10T16:56:20.000+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 31 32 33 34 35 36 37 38 39 40 41 42 43 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 H H H H H H H H H H -0.397931 -0.405123 -0.404609 -0.394664 -0.392577 -0.386544 -0.386887 -0.381328 -0.361157 -0.383923 -0.367113 -0.521142 -0.701248 0.240381 -0.532993 0.203837 0.201916 0.202887 0.202084 0.203117 0.201301 0.199250 0.199613 0.198752 0.196756 0.197887 0.193371 0.195332 0.194481 0.222536 0.190131 0.193281 0.189961 0.211275 0.203175 0.198214 0.199519 0.229237 0.234316 0.211375 0.216933 0.211499 0.274822 0.00000 -9.88447 -9.88411 -9.88274 -9.88223 -9.88176 -9.88158 -9.88145 -9.88136 -9.88127 -9.87612 -0.73637 -0.72573 -0.71313 -0.69496 -0.67328 -0.65249 -0.63010 -0.60036 -0.56722 -0.53624 -0.51553 -0.51006 -0.50446 -0.50272 -0.46902 -0.42966 -0.42259 -0.41119 -0.39960 -0.39442 -0.37936 -0.37549 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.17431 0.81421 0.72346 0.61891 0.85949 0.89362 0.89781 0.05033 0.17256 0.18085 1.17431 0.81421 0.72350 0.61879 0.85967 0.89335 0.89792 0.05061 0.17211 0.18080 1.17431 0.81421 0.72354 0.61861 0.85967 0.89325 0.89787 0.05056 0.17187 0.18078 1.17431 0.81421 0.72345 0.61957 0.85895 0.89446 0.89792 0.05034 0.17202 0.18013 1.17431 0.81421 0.72359 0.61842 0.85947 0.89332 0.89793 0.04952 0.17142 0.17971 1.17431 0.81422 0.72345 0.61991 0.85961 0.89330 0.89864 0.04671 0.16584 0.17788 1.17431 0.81422 0.72389 0.61763 0.85984 0.89307 0.89794 0.04806 0.16751 0.17625 1.17430 0.81422 0.72330 0.62071 0.85542 0.90413 0.89691 0.04229 0.17462 0.16626 1.17432 0.81423 0.72489 0.61170 0.85884 0.89258 0.89759 0.04005 0.16565 0.17350 1.17432 0.81423 0.72517 0.62575 0.84113 0.89779 0.90746 0.03606 0.17178 0.18501 1.17431 0.81428 0.72451 0.60687 0.85336 0.89484 0.90030 0.05090 0.16315 0.17412 1.17425 0.81424 0.72627 0.65875 0.90551 0.85182 0.92838 0.14051 0.11446 0.19400 1.17427 0.81436 0.72499 0.68407 0.88649 0.90316 0.90866 0.17382 0.20820 0.21881 1.17461 0.81400 0.76195 0.28488 0.79383 0.93064 0.79181 0.15253 -0.07693 0.14991 1.17451 0.81413 0.73641 0.55660 0.80032 0.95359 0.80663 0.25532 0.17345 0.25363 0.51392 0.29290 0.51386 0.29216 0.51390 0.29239 0.51391 0.29372 0.51390 0.29356 0.51390 0.29312 0.51387 0.29371 0.51368 0.29073 0.51382 0.29443 0.51379 0.29426 0.51366 0.29227 0.51378 0.29871 0.51368 0.29722 0.51369 0.29707 0.51258 0.26689 0.51355 0.30031 0.51357 0.29890 0.51354 0.29888 0.51307 0.27728 0.51384 0.28571 0.51420 0.29114 0.51422 0.29113 0.50717 0.26727 0.50782 0.26061 0.51096 0.27944 0.51144 0.27377 0.51095 0.27938 0.49977 0.22596 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 37 38 39 40 41 42 43 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 H H H H H H H H H H -0.385550 -0.385279 -0.384671 -0.385369 -0.381916 -0.373873 -0.372706 -0.372171 -0.353335 -0.378705 -0.356645 -0.508194 -0.696810 0.222761 -0.524581 0.193185 0.193976 0.193707 0.192366 0.192544 0.192983 0.192412 0.195584 0.191747 0.191956 0.194070 0.187515 0.189100 0.189242 0.220532 0.186142 0.187536 0.187584 0.209652 0.200455 0.194663 0.194652 0.225560 0.231571 0.209597 0.214787 0.209667 0.274265 0.00000 -1.53698322e-01 3.39595562e-01 4.96535000e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3907 0.8632 0.1262 0.9558 -104.8841 -93.5947 -96.9591 4.6170 0.9297 2.5699 -6.4048 4.8846 1.5202 4.6170 0.9297 2.5699 14.9622 -20.1942 0.5068 46.4150 33.9640 0.2096 14.7351 0.4097 -4.7576 7.1199 -17369.0699 -477.0787 -236.1180 67.0711 31.8383 -187.6028 33.9974 -2.3808 12.5870 -2628.5049 -2808.2349 -141.6230 99.8617 -33.9483 -11.0119 0 -587.485348 3.383E-9 1.01E-5 -4.7617987,3.6315706,1.1302281,3.4326504,0.6911964,1.9106901 C01 [X(C15H28)] -0.1536983 0.3395956 0.0496535 @ 0.000002800 -0.000036037 0.000022484 -0.000004151 0.000024338 -0.000021576 -0.000006758 0.000030939 -0.000023235 -0.000004739 -0.000016460 0.000010117 0.000013187 -0.000019866 0.000009836 0.000005021 0.000011560 -0.000006796 -0.000018876 0.000010093 -0.000013049 -0.000018916 -0.000006243 0.000002363 0.000022483 -0.000007955 0.000007177 0.000030284 -0.000029389 0.000002904 0.000000368 -0.000003001 -0.000008857 0.000022509 0.000003877 0.000007940 0.000013493 0.000007091 0.000017320 -0.000004440 -0.000009217 -0.000000776 -0.000008167 0.000012017 -0.000001556 -0.000003846 0.000004395 -0.000002422 0.000002401 0.000006544 -0.000008851 0.000007382 -0.000000389 0.000000269 -0.000005840 -0.000006117 0.000013318 0.000000412 -0.000004392 0.000012500 0.000000839 -0.000001448 0.000002508 0.000003177 0.000005018 0.000000980 0.000000181 -0.000007098 -0.000001004 -0.000005296 0.000000777 0.000007532 0.000001550 0.000000275 -0.000005575 -0.000000811 0.000001951 -0.000008820 -0.000006708 0.000001489 0.000001450 0.000010053 0.000005339 0.000007429 -0.000003428 0.000005068 -0.000002739 -0.000002928 -0.000001199 0.000002021 0.000006576 0.000001000 0.000004386 -0.000006617 0.000003399 0.000003743 -0.000004242 -0.000002533 -0.000000156 -0.000003216 0.000005210 -0.000012519 -0.000011912 0.000008446 -0.000000636 -0.000010994 -0.000000951 -0.000001350 -0.000000881 0.000005045 0.000009382 0.000000044 -0.000002897 -0.000006358 0.000000761 -0.000000325 -0.000000442 -0.000001690 0.000005312 -0.000000737 -0.000012197 0.000003688 -0.000011217 0.000001537 -0.000004896 -0.000000386 0.000001595 -0.000002459 -0.000006603 180.16049999999996 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,5,6,3,4,1,2/CRV:1.2,3.2/rA:43CCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000069825 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H28)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,5,6,3,4,1,2/CRV:1.2,3.2/rA:43CCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20242.inp" -scrdir="/scratch/" chk=000069825-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069825 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 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 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 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 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 1 1 1 1 1 1 1 1 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 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| 0.000059 0.000021 0.069201 0.026383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.145618e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.5612783511 206 472 206 59 59 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 43 43 43 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 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,5,6,3,4,1,2/CRV:1.2,3.2/rA:43CCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545345 0.000000 1.545302 2.583030 0.000000 2.582574 1.545279 3.966040 0.000000 2.583008 3.966400 1.545388 5.165582 0.000000 3.965809 2.582525 5.165554 1.545415 6.512545 0.000000 3.966429 5.166155 2.583125 6.512778 1.545435 7.748678 0.000000 5.162946 3.964191 6.510508 2.580373 7.745953 1.545149 9.077683 0.000000 5.166494 6.513500 3.966755 7.749068 2.583486 9.080222 1.545440 10.329439 0.000000 6.504053 5.156609 7.739632 3.958269 9.071164 2.574088 10.322752 1.543672 11.645746 0.000000 6.513553 7.749380 5.166350 9.080355 3.967015 10.331903 2.583226 11.652135 1.545889 12.905977 0.000000 7.756277 6.519190 9.086742 5.173713 10.339281 3.972139 11.661222 2.593375 12.922765 1.556371 14.239036 0.000000 7.743525 9.075294 6.508253 10.326099 5.160518 11.648871 3.961949 12.906468 2.577036 14.217460 1.544137 15.499797 0.000000 8.064581 6.951603 9.450733 5.543412 10.615755 4.548602 11.985640 3.126107 13.179710 2.538607 14.537684 1.476129 15.743287 0.000000 8.517115 7.522916 9.918867 6.118903 10.999571 5.307459 12.390419 3.961349 13.520041 3.626760 14.899978 2.710359 16.053580 1.234253 0.000000 1.110309 2.179957 2.179939 2.809936 2.812357 4.252499 4.253892 5.279054 5.285647 6.681637 6.692802 7.833240 7.823594 8.202131 8.698533 0.000000 1.110301 2.180057 2.179848 2.812148 2.810526 4.254379 4.254012 5.282007 5.283202 6.685635 6.692524 7.838898 7.820852 7.941980 8.237894 1.775762 0.000000 2.179813 1.110280 2.812485 2.180082 4.254003 2.811552 5.285233 4.252995 6.692328 5.275911 7.829343 6.699276 9.204717 7.047031 7.552390 3.095352 2.534429 0.000000 2.180161 1.110405 2.810733 2.180088 4.254102 2.810783 5.283130 4.252084 6.692733 5.272984 7.827525 6.695220 9.205347 7.341815 8.055307 2.536527 3.095710 1.775955 0.000000 2.179952 2.812284 1.110378 4.253553 2.180225 5.283655 2.810776 6.689511 4.254779 7.817785 5.283459 9.213662 6.688547 9.741186 10.328352 2.534788 3.095429 3.137390 2.582865 0.000000 2.180000 2.810902 1.110316 4.254047 2.179855 5.283593 2.812508 6.690596 4.253757 7.819597 5.284732 9.217105 6.687254 9.522021 9.942538 3.095507 2.536082 2.583349 3.131979 1.775853 0.000000 2.810799 2.179907 4.252664 1.110245 5.283020 2.180109 6.690467 2.808165 7.827811 4.245744 9.208398 5.290618 10.384964 5.744184 6.371605 2.580934 3.135352 3.095517 2.535754 4.444502 4.787278 0.000000 2.811795 2.180129 4.254846 1.110079 5.284320 2.179675 6.693336 2.808158 7.828873 4.247770 9.211226 5.294303 10.385826 5.361062 5.721605 3.133171 2.584500 2.535405 3.095664 4.788753 4.448589 1.775676 0.000000 2.810507 4.253887 2.180051 5.282274 1.110293 6.690841 2.180079 7.823312 2.813579 9.199161 4.255218 10.396711 5.279665 10.719680 11.139309 2.582799 3.131335 4.788026 4.448140 2.536758 3.095434 5.163732 5.460692 0.000000 2.812772 4.254303 2.180124 5.284885 1.110324 6.692448 2.179929 7.826428 2.810402 9.202491 4.254301 10.401928 5.276136 10.523415 10.785278 3.137742 2.583261 4.445443 4.788521 3.095779 2.534457 5.464153 5.167761 1.775756 0.000000 4.254083 2.811983 5.285266 2.179748 6.692645 1.110187 7.829915 2.179635 9.210539 2.803528 10.393409 4.259177 11.751255 4.690579 5.346402 4.787337 4.446577 2.584067 3.135455 5.465238 5.167414 3.095322 2.533762 7.043494 6.816253 0.000000 4.252233 2.809702 5.281359 2.180002 6.690050 1.110594 7.825316 2.182308 9.207906 2.802208 10.388762 4.257228 11.748677 5.127212 6.040263 4.444899 4.787458 3.132942 2.580519 5.163380 5.459241 2.536319 3.095283 6.814618 7.042624 1.776493 0.000000 4.254242 5.285467 2.813015 6.692071 2.180089 7.828710 1.110391 9.207276 2.180168 10.382205 2.810577 11.760786 4.250947 12.216383 12.721016 4.445145 4.788353 5.466994 5.166486 2.583622 3.138427 6.813516 7.045101 2.534450 3.095527 7.953996 7.746998 0.000000 4.253707 5.282664 2.810174 6.691580 2.180010 7.826887 1.110357 9.207156 2.179844 10.381936 2.812291 11.762508 4.250487 12.041948 12.409866 4.787766 4.447990 5.165804 5.458734 3.130802 2.582456 7.041930 6.818467 3.095554 2.536561 7.749867 7.944802 1.775917 0.000000 5.288161 4.257484 6.696492 2.815492 7.832527 2.181903 9.214478 1.108217 10.396353 2.175657 11.760937 2.820048 12.961225 2.784132 3.310185 5.465335 5.171790 4.449883 4.790891 7.047472 6.821350 3.138614 2.587291 7.952181 7.755050 2.534101 3.097930 9.472974 9.305665 0.000000 5.280848 4.252211 6.688967 2.809611 7.824627 2.181041 9.205855 1.110367 10.388422 2.179165 11.751973 2.820797 12.953340 3.470718 4.342240 5.160820 5.460905 4.787494 4.445300 6.812573 7.041687 2.579889 3.131874 7.743616 7.948400 3.096075 2.539425 9.295823 9.464720 1.776708 0.000000 5.285467 6.694688 4.256383 7.829204 2.812635 9.211254 2.181127 10.389591 1.110350 11.748078 2.179750 12.970873 2.804165 13.265114 13.635066 5.168751 5.461116 7.045984 6.820727 4.451210 4.789750 7.749683 7.950121 2.585953 3.132331 9.470797 9.301697 2.537604 3.096193 10.488263 10.329566 0.000000 5.287164 6.694045 4.255742 7.830892 2.814705 9.211416 2.181114 10.391579 1.110382 11.749626 2.179552 12.974513 2.801870 13.106993 13.347784 5.468726 5.167982 6.816110 7.045783 4.790110 4.445951 7.953644 7.752481 3.140586 2.584721 9.301444 9.468447 3.096435 2.535235 10.339769 10.484137 1.775839 0.000000 6.687901 5.278856 7.823896 4.250190 9.205571 2.806032 10.387859 2.181053 11.751926 1.107551 12.959331 2.184692 14.305777 2.786419 3.686839 7.037683 6.814838 5.162520 5.454959 7.944412 7.745846 4.783495 4.445446 9.462580 9.298001 2.578478 3.126342 10.480177 10.328286 2.534039 3.095540 11.956637 11.825289 0.000000 6.690308 5.284075 7.827444 4.252559 9.207855 2.813144 10.390441 2.181441 11.754360 1.108878 12.961569 2.172027 14.308354 3.462048 4.626716 6.810408 7.043956 5.467284 5.164588 7.747416 7.951724 4.440612 4.787633 9.295780 9.468192 3.142795 2.584117 10.331012 10.482964 3.092991 2.530152 11.826175 11.960677 1.780309 0.000000 6.689311 7.824129 5.280002 9.206348 4.251625 10.387352 2.807958 11.750178 2.178109 12.950070 1.109318 14.318990 2.181974 14.581462 14.913840 7.041118 6.815138 7.745940 7.943173 5.456181 5.162591 9.463702 9.299981 4.786362 4.445824 10.330002 10.475314 3.128858 2.580135 11.829819 11.952685 3.093405 2.533941 12.908415 13.032230 0.000000 6.689958 7.827103 5.282885 9.207060 4.251859 10.389659 2.810113 11.750654 2.178248 12.951131 1.109302 14.317983 2.182106 14.725743 15.173229 6.812601 7.041465 7.951446 7.747092 5.164227 5.463883 9.294995 9.467125 4.443569 4.785759 10.485247 10.327605 2.580607 3.135224 11.961764 11.819498 2.532730 3.093369 13.031356 12.911612 1.774519 0.000000 7.840010 6.701722 9.219358 5.296421 10.403158 4.262476 11.765417 2.825307 12.974792 2.187249 14.325140 1.108749 15.543701 2.115294 3.248234 7.759097 7.966482 7.053757 6.821519 9.306194 9.478643 5.178180 5.479211 10.341892 10.499722 4.795119 4.451011 11.833511 11.969102 3.150391 2.598373 12.927844 13.054331 3.096831 2.517273 14.489732 14.378115 0.000000 8.657296 7.340881 9.923140 6.086553 11.233941 4.759843 12.505805 3.535760 13.813426 2.190678 15.088761 1.108029 16.387965 2.111758 3.238588 8.767420 8.793010 7.453253 7.425270 9.985724 10.006631 6.244142 6.275830 11.318825 11.339188 4.929575 4.891237 12.556125 12.571319 3.845525 3.801865 13.884902 13.900519 2.533269 2.453411 15.139846 15.127959 1.776738 0.000000 7.863686 9.245015 6.726446 10.426822 5.318765 11.790640 4.285082 12.995194 2.843531 14.341044 2.198114 15.580495 1.106551 15.856075 16.192062 7.786439 7.983205 9.502187 9.336042 6.850576 7.075487 10.367372 10.518702 5.203643 5.494987 11.994595 11.860478 4.475532 4.815292 13.076230 12.947258 2.617705 3.163061 14.513250 14.406120 3.108332 2.548574 15.545518 16.488220 0.000000 8.674198 9.945631 7.363477 11.251621 6.100778 12.527633 4.782173 13.828892 3.540784 15.101415 2.205202 16.419494 1.105695 16.691058 17.018079 8.793169 8.791785 10.022678 10.021906 7.466574 7.466649 11.342181 11.344209 6.268935 6.266733 12.590277 12.586391 4.939297 4.939918 13.911016 13.902407 3.820520 3.819015 15.157586 15.159968 2.530998 2.530661 16.485960 17.281648 1.787366 0.000000 7.863612 9.242853 6.724507 10.426662 5.319069 11.788984 4.283923 12.995230 2.843938 14.340481 2.198107 15.581891 1.106573 15.721859 15.948298 7.988935 7.783634 9.330116 9.500673 7.074845 6.844275 10.520365 10.368130 5.501652 5.200378 11.858606 11.990436 4.814651 4.471647 12.955414 13.070230 3.167138 2.615662 14.402626 14.515340 2.547892 3.108411 15.649958 16.499613 1.785544 1.787413 0.000000 9.031818 8.142011 10.429921 6.765894 11.433262 6.096955 12.830594 4.830409 13.900180 4.634645 15.290922 3.784823 16.395917 2.308722 1.074470 9.244695 8.633148 8.121836 8.772143 10.928810 10.415802 7.050173 6.221662 11.600532 11.121449 6.067181 6.917640 13.239761 12.819991 4.029337 5.221706 14.038800 13.646321 4.599644 5.665121 15.280030 15.633060 4.279943 4.268130 16.555139 17.370521 16.220700 0.000000 C15H28 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 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,5,6,3,4,1,2/CRV:1.2,3.2/rA:43CCCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7414125 0.0864883 0.0849436 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 52402 LenC2= 8066 LenP2D= 25190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.15D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 189 189 189 189 189 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -587.065127965785 -587.212208751194 -0.147080785409 -587.483868297477 -0.271659546283 -587.484001130454 -0.000132832977 -587.484895226302 -0.000894095847 -587.485199426836 -0.000304200534 -587.485210508136 -0.000011081300 -587.485354572567 -0.000144064431 -587.485354643771 -0.000000071205 -587.485354643619 0.000000000152 -587.485354660743 -0.000000017124 -587.485354668052 -0.000000007309 -587.485354668169 -0.000000000117 -587.485354668169 0.000000000000 -587.485354668 14 5.839832927169e+02 -3.103755494306e+03 1.060725568570e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886717. IVT= 148768 IEndB= 148768 NGot= 939524096 MDV= 712072148 LenX= 712072148 LenY= 712029271 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= 21321 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231750470. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 8.67D-15 1.00D-09 XBig12= 1.74D+02 5.05D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 8.67D-15 1.00D-09 XBig12= 2.99D+01 1.45D+00. 129 vectors produced by pass 2 Test12= 8.67D-15 1.00D-09 XBig12= 1.15D-01 2.72D-02. 126 vectors produced by pass 3 Test12= 8.67D-15 1.00D-09 XBig12= 1.84D-05 3.31D-04. 47 vectors produced by pass 4 Test12= 8.67D-15 1.00D-09 XBig12= 9.41D-10 2.62D-06. 3 vectors produced by pass 5 Test12= 8.67D-15 1.00D-09 XBig12= 2.35D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 563 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.998 -5.737 152.705 1.661 -4.459 127.722 226.966 -13.481 277.801 3.991 -21.053 222.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1954.500S 2017-06-10T17:04:34.000+02:00 -9.92021 -9.90804 -9.89718 -9.89392 -9.88495 -9.88447 -9.88411 -9.88274 -9.88224 -9.88176 -9.88158 -9.88145 -9.88136 -9.88127 -9.87612 -0.73637 -0.72573 -0.71313 -0.69496 -0.67328 -0.65249 -0.63010 -0.60036 -0.56722 -0.53624 -0.51553 -0.51006 -0.50446 -0.50272 -0.46902 -0.42966 -0.42259 -0.41119 -0.39960 -0.39442 -0.37936 -0.37549 -0.37279 -0.35990 -0.35294 -0.35081 -0.33634 -0.32771 -0.31746 -0.31413 -0.30628 -0.29596 -0.28875 -0.28410 -0.27853 -0.27696 -0.27559 -0.27183 -0.27078 -0.26790 -0.26723 -0.24776 -0.22904 -0.22767 0.01335 0.01786 0.08542 0.08818 0.08988 0.09388 0.09623 0.10359 0.10836 0.11178 0.12066 0.12553 0.13764 0.14342 0.14785 0.14853 0.15126 0.15351 0.15418 0.16275 0.16771 0.17313 0.17638 0.18160 0.18252 0.18849 0.18973 0.19096 0.19583 0.19853 0.20144 0.20360 0.20454 0.21280 0.22132 0.22566 0.23516 0.23731 0.23829 0.24349 0.24628 0.25119 0.25782 0.26772 0.27134 0.27252 0.28220 0.29468 0.29781 0.30251 0.30808 0.31073 0.31188 0.31270 0.32371 0.32976 0.33514 0.34942 0.35631 0.36393 0.36691 0.38828 0.39092 0.40134 0.40288 0.41159 0.42559 0.43289 0.44136 0.45752 0.46417 0.47120 0.47285 0.49084 0.50207 0.50991 0.51188 0.51372 0.52074 0.53726 0.55401 0.55765 0.56486 0.57231 0.58929 0.63979 0.65876 0.75354 0.83616 0.83919 0.84785 0.85850 0.88739 0.88916 0.92194 0.94794 0.95226 0.95971 0.97200 0.97536 0.97880 0.99579 1.00278 1.01012 1.01280 1.02842 1.03289 1.06294 1.08665 1.09501 1.10093 1.11415 1.12263 1.12492 1.14807 1.15862 1.17211 1.17829 1.18081 1.18369 1.18445 1.19713 1.22269 1.22441 1.26229 1.29270 1.33840 1.34096 1.36474 1.42715 1.49961 1.57164 22.38693 22.49148 22.53648 22.56848 22.59054 22.61031 22.62973 22.64678 22.65955 22.67136 22.68306 22.69321 22.69726 22.69794 22.76264 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 37 38 39 40 41 42 43 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 H H H H H H H H H H -0.385552 -0.385286 -0.384678 -0.385373 -0.381918 -0.373879 -0.372712 -0.372214 -0.353338 -0.378666 -0.356648 -0.508190 -0.696791 0.222761 -0.524567 0.193185 0.193978 0.193708 0.192371 0.192548 0.192985 0.192413 0.195587 0.191747 0.191959 0.194071 0.187519 0.189104 0.189244 0.220542 0.186148 0.187536 0.187585 0.209638 0.200453 0.194662 0.194652 0.225555 0.231560 0.209593 0.214782 0.209662 0.274265 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 C C C C C C C C C C C C C C C 0.001612 0.000793 0.000855 0.002627 0.001788 0.007711 0.005635 0.034476 0.021783 0.031425 0.032666 -0.051075 -0.062755 0.222761 -0.250302 0.00000 1.49502099e-01 -3.36952353e-01 7.42096286e-02 2.01997741e+02 -5.73740926e+00 1.52705147e+02 1.66092970e+00 -4.45852294e+00 1.27721961e+02 -17.4919 -0.0013 -0.0011 0.0004 1.5122 7.1447 8.7805 23.9813 26.8829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7877 23.0674 26.8452 39.4553 57.5104 63.4342 81.2710 93.1586 100.5461 124.7005 130.9082 147.2355 152.1478 156.4971 167.1356 195.7058 230.6388 232.6404 305.1805 319.3309 330.7584 398.3825 420.9433 481.5047 491.6511 551.4146 632.4858 638.5620 718.1580 719.6432 723.9668 733.3545 751.0085 778.4048 817.7639 842.6658 857.7832 888.0191 899.3008 944.3494 977.7690 986.8107 990.3533 1006.0413 1026.2852 1030.4600 1039.3874 1062.0842 1075.7944 1078.7575 1080.0096 1082.7534 1086.8457 1114.0938 1122.6809 1180.3704 1188.1871 1200.6658 1213.2344 1226.5915 1239.0203 1251.5943 1263.5554 1272.4066 1276.5403 1282.6004 1286.4125 1289.4070 1290.9402 1296.9379 1297.7502 1310.9760 1318.9180 1332.9813 1347.9402 1352.9354 1355.8728 1357.1521 1361.6235 1388.5372 1455.8213 1458.6915 1459.0506 1460.8573 1462.2424 1463.6982 1465.1970 1469.1105 1474.0953 1477.4084 1479.0721 1483.5689 1487.0200 1488.8478 2135.9846 2948.2391 2948.3897 2949.6078 2950.5339 2951.2355 2954.1719 2958.0349 2961.5376 2964.5311 2967.8082 2970.7629 2971.2188 2978.3248 2980.6937 2983.4222 2987.4707 2993.1961 3000.8685 3009.7301 3016.9524 3022.5582 3027.2013 3034.7094 3041.5188 3050.3651 3067.5549 3070.0320 3427.4047 2.9453 2.1907 3.8090 3.3518 1.8166 3.0229 3.1854 1.9389 2.4384 2.1343 1.9935 2.2521 2.8243 1.9752 3.8556 2.6386 3.2524 1.1217 4.2404 3.0779 2.6713 3.2301 3.2501 3.2040 2.9986 3.0869 1.2314 1.2193 1.0579 1.0655 1.0806 1.1179 1.1852 1.2485 1.3723 2.3313 1.4140 1.9008 1.3728 1.2815 5.2205 2.5001 1.4310 4.0720 1.3298 1.9552 3.5380 2.9230 2.5436 2.5068 2.0942 2.1381 2.4030 1.4729 2.7796 1.8747 1.2544 1.5622 1.3195 1.4156 1.3002 1.3270 1.2795 1.2429 1.0257 1.0523 1.2160 1.2314 1.0722 1.1176 1.1182 1.3056 1.3204 1.3904 1.4789 1.7085 1.6321 1.6167 1.5761 1.2170 1.0883 1.0748 1.0742 1.0751 1.0690 1.0633 1.0767 1.0839 1.0854 1.0425 1.0876 1.0915 1.0946 1.0947 6.0508 1.0584 1.0585 1.0588 1.0590 1.0593 1.0595 1.0597 1.0599 1.0592 1.0584 1.0592 1.0366 1.0623 1.0957 1.0963 1.0975 1.0994 1.1012 1.1019 1.1023 1.1015 1.1034 1.1047 1.1045 1.1042 1.1007 1.0993 1.1580 0.0001 0.0007 0.0016 0.0031 0.0035 0.0072 0.0124 0.0099 0.0145 0.0196 0.0201 0.0288 0.0385 0.0285 0.0635 0.0595 0.1019 0.0358 0.2327 0.1849 0.1722 0.3020 0.3393 0.4377 0.4271 0.5530 0.2902 0.2929 0.3215 0.3251 0.3337 0.3542 0.3938 0.4457 0.5407 0.9754 0.6130 0.8832 0.6541 0.6734 2.9406 1.4344 0.8269 2.4282 0.8252 1.2232 2.2520 1.9427 1.7345 1.7188 1.4392 1.4769 1.6724 1.0771 2.0642 1.5389 1.0434 1.3269 1.1444 1.2548 1.1760 1.2247 1.2035 1.1856 0.9848 1.0199 1.1856 1.2062 1.0528 1.1076 1.1095 1.3220 1.3533 1.4555 1.5832 1.8425 1.7678 1.7544 1.7217 1.3825 1.3590 1.3475 1.3473 1.3518 1.3467 1.3421 1.3619 1.3783 1.3896 1.3407 1.4018 1.4154 1.4260 1.4297 16.2652 5.4203 5.4215 5.4273 5.4318 5.4361 5.4478 5.4630 5.4770 5.4845 5.4927 5.5076 5.3917 5.5517 5.7353 5.7493 5.7714 5.8032 5.8428 5.8809 5.9111 5.9290 5.9573 5.9940 6.0201 6.0536 6.1022 6.1044 8.0145 0.0598 0.0368 0.0484 0.0913 0.0304 0.0655 0.0098 0.0160 0.0386 0.0100 0.0095 0.0110 0.0282 0.0047 0.0520 0.9700 0.3157 0.0008 1.6338 0.2260 6.0694 0.7439 0.3079 0.7208 0.2904 1.7233 79.7962 79.0642 19.7251 0.0064 7.1541 0.0862 2.7256 0.1395 0.7256 2.0505 0.7894 4.7519 0.2035 1.0825 0.0806 1.4020 0.4021 0.0183 0.2289 0.1595 0.4215 0.1360 3.2113 0.8310 0.4441 0.8387 3.1058 0.8933 11.3679 0.3932 14.4529 2.1022 3.6990 0.0306 0.5951 0.0963 0.4170 0.2820 0.0210 0.6569 0.0251 0.2559 0.3321 0.1744 0.2763 0.2736 3.9145 0.6646 0.7883 0.3285 0.7360 0.0138 3.1562 11.1086 12.6774 0.3344 0.0298 0.8293 0.0171 0.5368 0.1525 0.8374 0.9465 12.2332 1.4588 1.8269 4.5887 41.0324 9.6323 0.2234 0.0071 0.8495 1.0661 0.3726 2.5162 0.4832 10.7868 113.8928 198.9415 41.4989 36.3941 63.1656 1.1721 1.7358 1.7746 1.2798 0.8584 0.4302 2.9501 17.5083 8.3987 2.3085 200.4923 181.6489 99.1584 55.7675 59.6788 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 1 1 1 1 1 1 1 1 1 1 -0.01 -0.08 0.06 0.00 -0.09 0.07 0.00 -0.09 0.09 -0.01 -0.08 0.05 -0.01 -0.03 0.03 -0.01 -0.04 0.00 0.00 -0.05 0.07 -0.01 -0.04 -0.01 -0.02 0.06 -0.05 -0.01 0.03 -0.10 -0.01 0.03 0.00 -0.01 0.03 -0.11 -0.03 0.16 -0.14 0.05 0.08 -0.01 0.10 0.12 0.07 -0.02 -0.05 0.06 0.00 -0.09 0.03 0.00 -0.10 0.07 0.00 -0.09 0.08 0.02 -0.07 0.17 -0.01 -0.17 0.09 -0.03 -0.11 0.05 0.02 -0.07 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