Gaussian 09 GINC-KIMIK2125 CBGUSER 000089443 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,9,10,7,8,13,11,12,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3/rA:38NCCC3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s3;s2;s3;s4;s5;s11s12;s7;s8;s2;s3;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18032.inp" -scrdir="/scratch/" chk=000089443.chk nprocshared=8 mem=31GB #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 000089443 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 14 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 6 37 38 4 7 9 16 5 8 10 17 6 11 6 12 14 18 19 15 20 21 22 23 24 25 26 27 13 28 13 29 30 31 32 33 34 35 36 1.4141 1.0085 1.0085 1.519 1.5424 1.5336 1.0916 1.4943 1.5523 1.5423 1.0919 1.3824 1.3831 1.3949 1.3949 1.5239 1.0963 1.0976 1.5239 1.0974 1.0964 1.0954 1.0959 1.0958 1.0959 1.0953 1.0956 1.3947 1.0855 1.395 1.0863 1.0861 1.0948 1.0941 1.0946 1.0947 1.0941 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 37 4 4 4 7 7 9 5 5 5 8 8 10 2 2 6 3 3 6 1 1 4 2 2 2 14 14 18 3 3 3 15 15 20 2 2 2 22 22 23 3 3 3 25 25 26 4 4 13 5 5 13 11 11 12 7 7 7 31 31 32 8 8 8 34 34 35 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 37 38 38 7 9 16 9 16 16 8 10 17 10 17 17 6 11 11 6 12 12 4 5 5 14 18 19 18 19 19 15 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 13 29 29 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 121.5701 121.5393 116.8906 113.1505 110.4957 112.2506 110.3118 105.9057 104.2839 113.991 111.3567 112.3115 109.3229 105.3835 103.8338 120.3404 117.8804 121.7792 121.2185 118.7791 120.0023 120.8766 120.009 119.1143 113.1075 111.3019 108.9196 109.0595 107.9764 106.1901 112.7337 109.0438 111.0641 108.165 109.1534 106.4456 112.2953 111.0077 110.5367 107.8471 107.3318 107.624 110.8546 112.0559 110.5804 107.9087 107.7283 107.539 119.1015 122.1929 118.7056 119.9976 121.4531 118.5494 120.0051 119.9964 119.9985 110.0148 111.6211 110.9905 107.6685 107.9677 108.4458 110.0121 111.6024 110.9885 107.6774 107.974 108.4552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 37 37 38 38 7 7 9 9 16 16 4 4 4 9 9 9 16 16 16 4 4 4 7 7 7 16 16 16 8 8 10 10 17 17 5 5 5 10 10 10 17 17 17 5 5 5 8 8 8 17 17 17 2 2 11 11 2 2 6 6 3 3 12 12 3 3 6 6 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 28 28 5 5 29 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 6 6 6 6 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 4 5 4 5 6 11 6 11 6 11 14 18 19 14 18 19 14 18 19 22 23 24 22 23 24 22 23 24 6 12 6 12 6 12 15 20 21 15 20 21 15 20 21 25 26 27 25 26 27 25 26 27 1 5 1 5 13 28 13 28 1 4 1 4 13 29 13 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 30 12 30 11 30 11 30 -156.0814 23.9757 24.0147 -155.9282 -119.0942 60.8936 116.6512 -63.361 0.7053 -179.3069 62.9707 -60.2212 -176.9657 -172.6744 64.1336 -52.6108 -60.4003 176.4077 59.6633 66.015 -54.8013 -174.1548 -59.852 179.3317 59.9782 -173.167 66.0167 -53.3368 -119.101 60.901 116.6418 -63.3561 0.6671 -179.3309 62.3699 -177.4833 -60.4898 -172.288 -52.1412 64.8522 -61.2327 58.9141 175.9075 -54.7185 65.9047 -174.1319 178.4299 -60.9469 59.0165 66.3526 -173.0242 -53.0608 0.052 179.9954 -179.9353 0.0081 -179.9951 0.0322 -0.0075 -179.9802 -0.0576 179.9985 179.9403 -0.0036 179.9967 0.0011 -0.0013 -179.9969 175.4587 -65.0796 56.026 -60.1185 59.3432 -179.5512 54.8574 174.3191 -64.5754 175.694 -64.8469 56.2564 55.043 174.5021 -64.3946 -60.3849 59.0742 -179.8225 0.0025 -179.9965 179.9761 -0.0229 0.0018 -179.9992 179.9976 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 228 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8743 LenP2D= 28842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.93D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00217 0.00281 0.00294 0.00380 0.00411 0.00417 0.00498 0.00607 0.00765 0.01572 0.01731 0.01883 0.02148 0.02158 0.02197 0.02287 0.02404 0.02503 0.03418 0.03622 0.04118 0.04672 0.04772 0.04860 0.05182 0.05335 0.05349 0.05424 0.05456 0.05521 0.05535 0.05537 0.05614 0.05644 0.05696 0.05935 0.08374 0.08589 0.11987 0.12138 0.14151 0.14911 0.15141 0.15673 0.15785 0.15918 0.15969 0.16004 0.16014 0.16026 0.16044 0.16048 0.16071 0.16103 0.16139 0.16245 0.16367 0.16846 0.17162 0.17946 0.18495 0.21570 0.21737 0.23029 0.23225 0.24530 0.25091 0.26946 0.28522 0.28926 0.29647 0.30056 0.30499 0.30604 0.32979 0.33225 0.33974 0.34010 0.34065 0.34130 0.34163 0.34168 0.34171 0.34219 0.34231 0.34269 0.34295 0.34338 0.34398 0.34440 0.34513 0.34827 0.35145 0.35203 0.35393 0.35817 0.37084 0.38793 0.42919 0.44065 0.44814 0.46319 0.46442 0.46694 0.49848 0.51508 0.63874 RFO step: Lambda=-1.06074022D-08. 1 2 0.00116722 0.00000052 0.00000027 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.65197 1.91543 1.91558 2.90570 2.94707 2.93344 2.09765 2.90417 2.93467 2.94432 2.10504 2.71148 2.67390 2.72041 2.66790 2.91601 2.09447 2.09638 2.91729 2.09556 2.09406 2.08857 2.08743 2.09076 2.08860 2.08941 2.09165 2.66267 2.07321 2.66795 2.07005 2.06933 2.08901 2.08791 2.09228 2.08946 2.08640 2.09152 2.10865 2.11152 2.06211 1.94875 1.94986 1.92139 1.93285 1.85598 1.85008 2.00527 1.91993 1.89404 1.92180 1.83263 1.88462 2.14382 2.07154 2.06772 2.09433 2.11692 2.07033 2.10198 2.08090 2.10023 1.98401 1.89462 1.89541 1.91131 1.91458 1.85971 1.99039 1.87789 1.91697 1.90667 1.92188 1.84375 1.94205 1.93872 1.93064 1.87843 1.87837 1.89341 1.95027 1.91754 1.93939 1.87507 1.89288 1.88641 2.12702 2.07521 2.08095 2.12387 2.08185 2.07747 2.07687 2.10394 2.10236 1.94041 1.93475 1.94033 1.88596 1.87854 1.88140 1.94073 1.94212 1.93398 1.88649 1.88063 1.87731 -3.11275 0.04126 -0.01759 3.13642 -1.93121 1.19495 2.17666 -0.98036 0.12604 -3.03097 1.10947 -1.02207 -3.03740 -2.98893 1.16272 -0.85261 -0.98664 -3.11819 1.14967 1.12508 -0.96737 -3.07110 -1.05908 3.13165 1.02792 -3.06506 1.12567 -0.97806 -2.69830 0.50488 1.40474 -1.67526 -0.65355 2.54963 1.10884 -3.05661 -1.05783 -2.99518 -0.87744 1.12133 -0.97048 1.14726 -3.13716 -0.90435 1.17517 -3.02126 -3.13165 -1.05213 1.03463 1.15976 -3.04391 -0.95715 0.02410 -3.13005 -3.10210 0.02694 -3.13805 0.00509 -0.01120 3.13193 0.02303 -3.10616 3.10467 -0.02452 3.08696 -0.05388 0.00614 -3.13471 -3.10395 -1.00573 1.08666 -0.98166 1.11655 -3.07424 1.05354 -3.13143 -1.03904 3.12348 -1.05563 1.03228 1.02177 3.12584 -1.06942 -0.99568 1.10840 -3.08687 -0.00685 3.14096 3.13320 -0.00218 0.00944 -3.13837 -3.13290 0.00248 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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0.00001 -0.00007 0.00005 -0.00006 -0.00003 0.00013 -0.00002 0.00002 -0.00005 0.00001 0.00009 -0.00008 0.00000 -0.00003 0.00005 -0.00002 0.00007 -0.00006 -0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00006 0.00003 -0.00001 0.00006 0.00003 -0.00006 0.00003 0.00007 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00003 0.00003 0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00099 0.00108 0.00040 0.00050 0.00127 0.00107 0.00131 0.00112 0.00134 0.00115 0.00001 0.00008 0.00007 0.00000 0.00008 0.00007 0.00004 0.00012 0.00011 0.00013 0.00009 0.00010 0.00020 0.00016 0.00017 0.00007 0.00003 0.00004 0.00031 0.00047 0.00021 0.00038 0.00023 0.00039 0.00011 0.00010 0.00011 0.00013 0.00012 0.00013 0.00014 0.00012 0.00013 -0.00018 -0.00019 -0.00019 -0.00024 -0.00025 -0.00025 -0.00019 -0.00020 -0.00020 0.00022 0.00012 0.00041 0.00032 -0.00007 -0.00002 -0.00025 -0.00021 -0.00009 0.00001 -0.00025 -0.00015 -0.00024 -0.00008 -0.00008 0.00008 0.00037 0.00037 0.00039 0.00027 0.00027 0.00028 0.00032 0.00032 0.00034 0.00010 0.00010 0.00007 0.00010 0.00010 0.00007 0.00014 0.00014 0.00011 0.00002 0.00002 -0.00002 -0.00002 0.00015 0.00015 -0.00001 -0.00001 2.65197 1.91543 1.91557 2.90565 2.94706 2.93344 2.09766 2.90424 2.93468 2.94431 2.10505 2.71153 2.67389 2.72039 2.66792 2.91601 2.09448 2.09637 2.91730 2.09555 2.09406 2.08858 2.08742 2.09075 2.08859 2.08941 2.09164 2.66268 2.07322 2.66793 2.07006 2.06932 2.08901 2.08792 2.09229 2.08945 2.08640 2.09152 2.10860 2.11155 2.06211 1.94868 1.94991 1.92132 1.93282 1.85611 1.85006 2.00529 1.91988 1.89405 1.92189 1.83255 1.88463 2.14378 2.07159 2.06770 2.09440 2.11686 2.07032 2.10194 2.08094 2.10024 1.98397 1.89457 1.89543 1.91130 1.91463 1.85973 1.99033 1.87791 1.91703 1.90667 1.92188 1.84372 1.94209 1.93871 1.93060 1.87844 1.87835 1.89343 1.95024 1.91750 1.93938 1.87510 1.89291 1.88644 2.12703 2.07517 2.08098 2.12389 2.08183 2.07747 2.07686 2.10393 2.10237 1.94042 1.93474 1.94033 1.88597 1.87853 1.88142 1.94075 1.94208 1.93399 1.88651 1.88064 1.87730 -3.11176 0.04234 -0.01719 3.13691 -1.92995 1.19603 2.17797 -0.97924 0.12739 -3.02982 1.10948 -1.02199 -3.03733 -2.98892 1.16280 -0.85254 -0.98660 -3.11807 1.14977 1.12521 -0.96728 -3.07100 -1.05888 3.13182 1.02809 -3.06499 1.12571 -0.97802 -2.69799 0.50536 1.40496 -1.67489 -0.65332 2.55002 1.10895 -3.05651 -1.05773 -2.99505 -0.87732 1.12146 -0.97035 1.14738 -3.13702 -0.90453 1.17498 -3.02144 -3.13189 -1.05238 1.03438 1.15957 -3.04411 -0.95735 0.02432 -3.12992 -3.10169 0.02725 -3.13811 0.00506 -0.01145 3.13172 0.02294 -3.10615 3.10442 -0.02467 3.08672 -0.05396 0.00605 -3.13464 -3.10358 -1.00536 1.08705 -0.98140 1.11681 -3.07396 1.05386 -3.13111 -1.03870 3.12357 -1.05553 1.03235 1.02187 3.12595 -1.06935 -0.99554 1.10854 -3.08676 -0.00683 3.14099 3.13318 -0.00219 0.00959 -3.13822 -3.13290 0.00247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.004534 0.001167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.740165e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 6 37 38 4 7 9 16 5 8 10 17 6 11 6 12 14 18 19 15 20 21 22 23 24 25 26 27 13 28 13 29 30 31 32 33 34 35 36 1.4034 1.0136 1.0137 1.5376 1.5595 1.5523 1.11 1.5368 1.553 1.5581 1.1139 1.4349 1.415 1.4396 1.4118 1.5431 1.1083 1.1094 1.5438 1.1089 1.1081 1.1052 1.1046 1.1064 1.1052 1.1057 1.1069 1.409 1.0971 1.4118 1.0954 1.095 1.1055 1.1049 1.1072 1.1057 1.1041 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 37 4 4 4 7 7 9 5 5 5 8 8 10 2 2 6 3 3 6 1 1 4 2 2 2 14 14 18 3 3 3 15 15 20 2 2 2 22 22 23 3 3 3 25 25 26 4 4 13 5 5 13 11 11 12 7 7 7 31 31 32 8 8 8 34 34 35 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 37 38 38 7 9 16 9 16 16 8 10 17 10 17 17 6 11 11 6 12 12 4 5 5 14 18 19 18 19 19 15 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 13 29 29 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 120.817 120.9815 118.1499 111.6552 111.7189 110.0873 110.7439 106.3398 106.0016 114.8935 110.004 108.5204 110.1112 105.002 107.9809 122.8317 118.6907 118.4719 119.9963 121.2907 118.6214 120.4348 119.227 120.3344 113.6756 108.5539 108.5988 109.5098 109.6972 106.5534 114.0411 107.5949 109.8341 109.2442 110.1158 105.6393 111.2714 111.0804 110.6174 107.6262 107.6229 108.4844 111.7424 109.8671 111.1187 107.4335 108.4543 108.0834 121.869 118.901 119.2299 121.6888 119.2811 119.0301 118.9961 120.5468 120.4561 111.1774 110.8529 111.1725 108.0577 107.6326 107.7963 111.1958 111.2752 110.8088 108.0881 107.7523 107.5619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 37 37 38 38 7 7 9 9 16 16 4 4 4 9 9 9 16 16 16 4 4 4 7 7 7 16 16 16 8 8 10 10 17 17 5 5 5 10 10 10 17 17 17 5 5 5 8 8 8 17 17 17 2 2 11 11 2 2 6 6 3 3 12 12 3 3 6 6 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 28 28 5 5 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 6 6 6 6 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 4 5 4 5 6 11 6 11 6 11 14 18 19 14 18 19 14 18 19 22 23 24 22 23 24 22 23 24 6 12 6 12 6 12 15 20 21 15 20 21 15 20 21 25 26 27 25 26 27 25 26 27 1 5 1 5 13 28 13 28 1 4 1 4 13 29 13 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 30 12 30 11 30 11 -178.3476 2.3638 -1.008 179.7034 -110.6505 68.4658 124.7133 -56.1705 7.2218 -173.662 63.5681 -58.5603 -174.0302 -171.2528 66.6188 -48.8511 -56.5305 -178.6589 65.8712 64.4625 -55.4264 -175.9612 -60.6807 179.4305 58.8957 -175.6149 64.4963 -56.0385 -154.6011 28.9277 80.4857 -95.9854 -37.4458 146.0831 63.5319 -175.1306 -60.6094 -171.6111 -50.2736 64.2476 -55.6046 65.7329 -179.7459 -51.8155 67.3321 -173.1052 -179.4303 -60.2827 59.28 66.4492 -174.4031 -54.8405 1.3809 -179.3384 -177.7372 1.5435 -179.7969 0.2914 -0.6416 179.4466 1.3196 -177.9697 177.8844 -1.4049 176.8701 -3.0873 0.3516 -179.6057 -177.843 -57.6244 62.2613 -56.2452 63.9735 -176.1409 60.3633 -179.418 -59.5324 178.9619 -60.4834 59.1456 58.543 179.0977 -61.2734 -57.0482 63.5065 -176.8646 -0.3924 179.9639 179.519 -0.1247 0.5408 -179.8152 -179.5018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 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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 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 1 N 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 1.15900 0.83141 0.80724 0.74761 0.99452 1.22529 0.94343 0.21075 0.57693 0.20430 1.17427 0.81403 0.72231 0.59663 0.86907 0.86579 0.90963 0.06350 0.02399 0.16329 1.17426 0.81402 0.72208 0.59978 0.87268 0.86329 0.91248 0.05860 0.02810 0.16890 1.17425 0.81382 0.74954 0.37080 0.90594 0.80791 0.92916 -0.20875 0.20386 -0.18905 1.17426 0.81382 0.74987 0.37571 0.90802 0.80627 0.92535 -0.21753 0.20793 -0.18725 1.17431 0.81376 0.75785 0.36259 0.96505 0.81735 0.82447 0.06223 0.17281 0.04089 1.17428 0.81421 0.72686 0.60688 0.88430 0.86371 0.91983 0.15213 0.04863 0.19404 1.17429 0.81421 0.72683 0.60831 0.88134 0.86358 0.91859 0.15201 0.05074 0.19132 1.17424 0.81425 0.72693 0.69204 0.91756 0.87678 0.92356 0.23339 0.15031 0.23019 1.17424 0.81425 0.72703 0.69284 0.91658 0.87606 0.92136 0.23178 0.15713 0.22464 1.17430 0.81396 0.74919 0.53496 0.93253 0.78659 0.93280 0.19505 0.24668 0.07498 1.17431 0.81397 0.74935 0.53759 0.93121 0.78477 0.92900 0.19752 0.24655 0.08065 1.17432 0.81408 0.74707 0.53139 0.91508 0.78709 0.93855 -0.01299 0.24825 0.17407 1.17421 0.81433 0.72581 0.67693 0.92641 0.88173 0.91626 0.22638 0.14137 0.21631 1.17421 0.81433 0.72578 0.67706 0.92627 0.88508 0.91321 0.22602 0.14660 0.21131 0.52869 0.29482 0.52848 0.29455 0.51979 0.27191 0.51952 0.28267 0.51957 0.28288 0.51969 0.27275 0.51598 0.26740 0.51433 0.25541 0.51643 0.27302 0.51439 0.25580 0.51592 0.26762 0.51643 0.27310 0.52228 0.23527 0.52219 0.23886 0.52251 0.25707 0.51582 0.26803 0.51411 0.24642 0.51640 0.28915 0.51582 0.26809 0.51404 0.24649 0.51639 0.28890 0.50012 0.20737 0.50014 0.20722 0.0136 0.0900 -1.7038 1.7062 -88.0422 -98.7559 -86.3456 0.5081 -0.0478 -0.6664 3.0057 -7.7080 4.7023 0.5081 -0.0478 -0.6664 0.3813 -0.5765 3.6326 -0.1619 -0.0527 2.9891 -0.0377 0.1723 3.4917 0.9248 -3488.1834 -923.8388 -709.3354 -4.3386 -1.1433 -5.6863 -0.6147 1.1973 -9.8639 -749.7931 -691.4189 -301.4978 -3.0380 -1.3269 9.2743 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 0 182.15649999999994 AuxInfo=1/0/N:14,15,9,10,7,8,13,11,12,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3/rA:38NCCC3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s3;s2;s3;s4;s5;s11s12;s7;s8;s2;s3;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.980679 0.000000 2.895226 5.188370 0.000000 2.463383 1.537629 3.898674 0.000000 2.452484 3.923896 1.536821 2.493517 0.000000 1.403362 2.610646 2.578049 1.434854 1.439580 0.000000 3.961081 1.559524 6.084886 2.562464 4.832908 3.625658 0.000000 4.360379 6.462959 1.552961 5.068048 2.604367 3.896311 7.421920 0.000000 4.163793 1.552309 6.218752 2.557442 4.895148 3.723668 2.560601 7.314834 0.000000 3.368187 5.730286 1.558069 4.563664 2.535276 3.297864 6.293229 2.550139 7.001878 0.000000 3.738034 2.540758 4.372565 1.414966 2.836659 2.448817 3.180955 5.237799 3.069040 5.084355 0.000000 3.730302 4.377356 2.570748 2.840684 1.411792 2.452071 5.147511 3.002237 5.137954 3.438686 2.430473 0.000000 4.246597 3.856492 3.876938 2.468354 2.465857 2.843706 4.478868 4.397952 4.397397 4.643493 1.409026 1.411817 0.000000 3.783178 2.597291 5.797844 3.128131 4.793439 3.693535 1.543088 7.235238 3.950594 5.627423 3.878110 5.283355 4.909897 0.000000 4.834255 6.673048 2.597741 5.332421 3.190776 4.321016 7.850810 1.543763 7.223340 3.949039 5.428648 3.416685 4.619159 7.942916 0.000000 2.514499 1.110028 5.158374 2.183777 4.138029 2.705429 2.153676 6.526895 2.142854 5.648764 3.456901 4.897704 4.647883 2.771058 6.753194 0.000000 2.561817 5.207346 1.113941 4.123442 2.165697 2.719016 6.249712 2.132636 6.173001 2.177154 4.855809 3.401620 4.592065 6.006987 2.744730 4.964464 0.000000 4.666360 2.181865 6.393024 2.779996 5.018805 4.023808 1.108343 7.606377 2.839413 6.626883 2.865708 5.024998 4.113989 2.179885 8.019631 3.069996 6.716247 0.000000 4.706213 2.183198 7.061519 3.505832 5.844081 4.558901 1.109355 8.421533 2.696533 7.280558 4.140097 6.201533 5.492941 2.183056 8.783554 2.505570 7.124793 1.777557 0.000000 4.923184 7.313821 2.163917 5.984799 3.524734 4.709863 8.240665 1.108922 8.235730 2.675141 6.265274 4.056088 5.464025 7.914754 2.177474 7.264078 2.465242 8.497343 9.223703 0.000000 4.987604 6.776477 2.192582 5.292749 2.870299 4.292042 7.593393 1.108127 7.640873 2.824276 5.200778 2.790322 4.142843 7.386275 2.188109 6.994267 3.066569 7.630534 8.647491 1.766406 0.000000 4.916143 2.208169 6.627962 2.862631 5.185906 4.205719 2.827530 7.608835 1.105224 7.421974 2.838316 5.127111 4.130749 4.309226 7.494479 3.081400 6.738201 2.659733 3.021953 8.600876 7.793202 0.000000 4.089122 2.205296 5.981978 2.788430 4.751897 3.688598 3.529235 6.955076 1.104618 6.965149 3.325094 5.047614 4.463913 4.784206 6.659395 2.518250 5.822113 3.841159 3.731823 7.869072 7.374715 1.783554 0.000000 4.810333 2.200740 7.132281 3.516893 5.875241 4.608538 2.803623 8.295865 1.106382 7.837687 4.114016 6.205603 5.473608 4.198549 8.213866 2.455472 7.000625 3.218502 2.479577 9.173524 8.668443 1.784940 1.794214 0.000000 2.841221 5.158708 2.219221 4.203275 2.742714 3.013545 5.570668 3.525879 6.550011 1.105241 4.921145 3.786568 4.768613 4.746780 4.796365 4.988943 2.578702 6.007243 6.506642 3.714795 3.832519 7.040583 6.635809 7.288233 0.000000 4.153918 6.112726 2.195669 4.848324 2.838774 3.782536 6.516122 2.791854 7.385073 1.105666 5.094232 3.303413 4.455777 5.821560 4.276680 6.205188 3.095939 6.682738 7.562069 2.993642 2.612473 7.660026 7.431918 8.270476 1.782214 0.000000 4.071566 6.677859 2.212558 5.576230 3.503615 4.241660 7.268154 2.803320 7.941690 1.106851 6.158411 4.425875 5.694611 6.531310 4.205377 6.479947 2.494426 7.667761 8.213854 2.465235 3.197785 8.425773 7.843964 8.740886 1.794761 1.790910 0.000000 4.626434 2.711344 5.469587 2.169387 3.933729 3.442231 3.060274 6.301930 2.853155 6.139391 1.097094 3.423187 2.167643 4.043294 6.419475 3.783652 5.933711 2.449798 3.865255 7.343397 6.213322 2.259462 3.307041 3.805465 5.917840 6.098491 7.223460 0.000000 4.616593 5.472465 2.769628 3.936052 2.169308 3.446597 6.204194 2.636749 6.191382 3.571433 3.419797 1.095426 2.166601 6.264848 3.091265 5.977585 3.723401 6.024463 7.270159 3.657575 2.083571 6.125042 6.048303 7.270978 4.178708 3.232313 4.424800 4.322132 0.000000 5.341532 4.720823 4.751182 3.458081 3.455147 3.938734 5.197806 5.026645 5.076296 5.474848 2.180102 2.181652 1.095041 5.693590 5.167610 5.604965 5.539123 4.636762 6.171084 6.093568 4.582051 4.598489 5.166942 6.135408 5.682401 5.126366 6.502687 2.501341 2.498485 0.000000 4.852759 3.555706 6.716660 4.110538 5.729315 4.730764 2.199007 8.127084 4.753706 6.396124 4.648579 6.095722 5.631319 1.105457 8.909959 3.793477 6.997469 2.511042 2.540496 8.787988 8.188860 4.970363 5.684876 4.884019 5.491972 6.470866 7.282933 4.653825 7.022337 6.290746 0.000000 3.384610 2.844957 4.941685 2.786594 3.983635 3.109439 2.194465 6.339947 4.315976 4.675167 3.432877 4.438796 4.217288 1.104877 7.162736 3.110410 5.291267 2.555584 3.106618 7.008660 6.414828 4.605935 5.016421 4.801696 3.845860 4.773010 5.618865 3.817166 5.353032 5.019045 1.788851 0.000000 3.514531 2.886880 5.845022 3.561389 5.043815 3.841361 2.200252 7.360433 4.253137 5.620941 4.587004 5.786461 5.609491 1.107186 8.073758 2.609867 5.871115 3.108094 2.535986 7.936909 7.652727 4.844439 4.973757 4.360986 4.644016 5.991424 6.402307 4.871381 6.772793 6.494813 1.785887 1.787282 0.000000 5.935187 7.720361 3.554519 6.351209 4.196512 5.392981 8.883836 2.200015 8.210895 4.743172 6.314253 4.208753 5.369502 8.982251 1.105694 7.839682 3.753683 8.992485 9.830123 2.522696 2.526354 8.416227 7.618573 9.218100 5.687195 4.936362 4.869814 7.262333 3.651164 5.751602 9.924721 8.168749 9.146400 0.000000 4.698404 6.067666 2.876331 4.715916 2.893536 3.945854 7.276368 2.199793 6.465903 4.340264 4.643330 2.835824 3.829846 7.549696 1.104076 6.281334 3.127257 7.355088 8.196032 3.105501 2.567866 6.635793 5.887430 7.492425 5.060969 4.586446 4.831324 5.562113 2.624149 4.320131 8.514543 6.821844 7.783282 1.788740 0.000000 4.650462 6.692010 2.860012 5.509511 3.562957 4.420852 7.974516 2.195938 7.194509 4.238491 5.839006 4.106942 5.254875 8.085594 1.106782 6.608837 2.549800 8.276109 8.828307 2.535061 3.110670 7.603541 6.534889 8.106509 4.970473 4.805693 4.366605 6.830735 4.003045 5.921902 9.108585 7.398141 8.079899 1.787116 1.783641 0.000000 1.013601 3.993368 2.510205 3.385389 2.654080 2.110508 4.931527 3.942358 5.135136 2.889017 4.555462 4.054440 4.839301 4.590968 4.511019 3.467444 1.921587 5.635331 5.666714 4.308521 4.700074 5.894790 4.965052 5.766013 2.459370 3.851212 3.369550 5.514252 4.769817 5.919034 5.613195 4.105947 4.223347 5.580965 4.607582 4.221987 0.000000 1.013679 2.622295 3.907195 2.677483 3.379929 2.112232 3.546662 5.365655 3.782318 4.280514 4.078401 4.557641 4.852834 3.430855 5.763608 1.841189 3.504558 4.425196 4.101423 5.908695 5.996627 4.672363 3.801064 4.226825 3.608140 5.054424 4.938165 4.797376 5.512737 5.933985 4.501209 3.333352 2.966103 6.868222 5.574385 5.501758 1.739083 0.000000 1.0083912 0.3441683 0.3124756 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= 194 194 194 194 194 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8695 LenP2D= 28575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.15D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -600.783443233712 -600.920394343560 -0.136951109848 -601.192200901398 -0.271806557838 -601.191727040997 0.000473860402 -601.195546004959 -0.003818963962 -601.195841319034 -0.000295314075 -601.195860805166 -0.000019486132 -601.195862593138 -0.000001787972 -601.195934838011 -0.000072244874 -601.195935113896 -0.000000275885 -601.195935106094 0.000000007801 -601.195935133131 -0.000000027037 -601.195935135169 -0.000000002038 -601.195935135271 -0.000000000102 -601.195935135286 -0.000000000015 -601.195935135 15 5.988150498291e+02 -3.474932821922e+03 1.235211979433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329677. IVT= 136618 IEndB= 136618 NGot= 4160749568 MDV= 3974242480 LenX= 3974242480 LenY= 3974203623 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.35375925e-03 3.54112847e-02 -6.70310085e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 7 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 -0.000959463 -0.000220282 0.002613010 -0.010407754 -0.005078397 0.006700608 0.025666424 0.008515917 0.001045718 -0.043878604 -0.004469436 -0.013392392 0.021484412 0.000116266 0.001736724 0.010601798 0.003794342 -0.030154534 0.000300161 0.001555747 -0.002430322 -0.004741606 -0.000220706 -0.002416836 -0.001853452 -0.006314756 -0.000623800 -0.000828008 0.003453781 0.000071404 0.005390777 0.001591553 0.015996890 -0.001468881 -0.002012437 0.007312799 0.000406246 -0.000820591 0.016889287 -0.001296010 0.004080505 0.002456053 0.001774342 -0.004287741 0.002161462 0.004512722 0.003247132 -0.008976898 -0.004405427 -0.002251273 -0.009222046 0.000068085 -0.002651025 0.007467301 -0.006011675 -0.004622905 -0.003133023 0.005534876 0.005167047 -0.002693757 0.000138305 0.001877801 0.007561471 -0.000673152 -0.000514444 0.006641223 0.004471754 -0.004163238 -0.000699687 -0.006355292 -0.001537023 -0.003716982 -0.004401144 0.004364808 -0.000211149 0.000773737 -0.000076641 0.006654083 0.006151667 0.001484318 -0.003563462 -0.007198064 -0.001643831 0.000151787 0.006923355 0.001524257 0.000594715 0.000210371 -0.000276001 0.006883155 -0.004736290 0.006035540 0.000308432 0.006163745 0.001966395 0.002647119 0.001980834 0.001761546 -0.007670276 0.004759856 -0.006176112 -0.000368521 -0.006091739 -0.002260081 0.002453754 -0.002069184 -0.000955035 -0.007808451 0.004722286 0.001161697 -0.000471947 -0.004660009 -0.001146696 -0.000792911 0.043878604 0.007621783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -601.211074098936 -601.211091715012 -0.000017616076 -601.211091637231 0.000000077781 -601.211091764989 -0.000000127758 -601.211091774285 -0.000000009296 -601.211091775715 -0.000000001429 -601.211091775768 -0.000000000053 -601.211091775794 -0.000000000026 -601.211091776 8 5.978446719666e+02 -3.440802764838e+03 1.218695664674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329677. IVT= 136618 IEndB= 136618 NGot= 4160749568 MDV= 3974242480 LenX= 3974242480 LenY= 3974203623 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= 19306 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 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 -13.994872 -9.934677 -9.903966 -9.903536 -9.892044 -9.891790 -9.887866 -9.886868 -9.883211 -9.883110 -9.879484 -9.878157 -9.878084 -9.874292 -9.873731 -0.830262 -0.752041 -0.733801 -0.709921 -0.659464 -0.652827 -0.636200 -0.633978 -0.567167 -0.563687 -0.547584 -0.531005 -0.510970 -0.475892 -0.467595 -0.462401 -0.410213 -0.406069 -0.384802 -0.381107 -0.377609 -0.371559 -0.368668 -0.361346 -0.357423 -0.353982 -0.332410 -0.325589 -0.322161 -0.312789 -0.308875 -0.297398 -0.293911 -0.288917 -0.284096 -0.278738 -0.274651 -0.268228 -0.262241 -0.255560 -0.196389 -0.157669 -0.018624 -0.001740 0.049713 0.081932 0.090655 0.095802 0.100527 0.104488 0.114013 0.124410 0.128764 0.132741 0.140321 0.145978 0.147934 0.148586 0.159813 0.167642 0.168638 0.172038 0.178775 0.183645 0.185925 0.192969 0.193762 0.196306 0.199855 0.200896 0.205362 0.207841 0.218418 0.219787 0.229438 0.236498 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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 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 1 N 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 1.15901 0.83139 0.80772 0.76613 0.98823 1.20237 0.96788 0.19768 0.54651 0.21953 1.17433 0.81405 0.72075 0.61498 0.85820 0.86162 0.89430 0.05586 0.02907 0.16861 1.17433 0.81408 0.71918 0.61973 0.86306 0.85874 0.89355 0.05310 0.02328 0.16039 1.17432 0.81392 0.74352 0.42426 0.88017 0.81668 0.90308 -0.20516 0.21120 -0.14991 1.17433 0.81389 0.74432 0.42486 0.87810 0.81677 0.90385 -0.18495 0.20162 -0.13835 1.17440 0.81382 0.75663 0.42080 0.94734 0.79784 0.81542 0.00273 0.18379 0.03692 1.17433 0.81423 0.72638 0.61844 0.88179 0.85133 0.91022 0.15342 0.04561 0.18809 1.17431 0.81421 0.72268 0.64040 0.87287 0.86550 0.91124 0.14836 0.07184 0.17826 1.17427 0.81429 0.72540 0.70330 0.90535 0.87423 0.91929 0.21774 0.16025 0.22718 1.17427 0.81427 0.72449 0.70027 0.92059 0.85471 0.92167 0.23106 0.13135 0.24433 1.17436 0.81400 0.74960 0.55551 0.92872 0.77938 0.91138 0.17673 0.24621 0.06723 1.17436 0.81399 0.74864 0.56650 0.93271 0.77757 0.91016 0.15699 0.25328 0.07396 1.17434 0.81413 0.74485 0.53971 0.90691 0.79653 0.92245 0.00726 0.26031 0.16741 1.17425 0.81436 0.72405 0.69074 0.92061 0.87318 0.90939 0.22662 0.14776 0.21654 1.17425 0.81436 0.72368 0.69200 0.92366 0.86382 0.91684 0.22741 0.13448 0.22911 0.52301 0.31347 0.51815 0.31746 0.51438 0.28083 0.51455 0.29173 0.51428 0.28827 0.51544 0.29075 0.51197 0.27590 0.51038 0.26143 0.51157 0.28038 0.51113 0.26179 0.50984 0.26756 0.51143 0.28070 0.51826 0.25934 0.51908 0.25042 0.51737 0.26519 0.51127 0.27518 0.50958 0.24917 0.51119 0.29463 0.51130 0.27826 0.51052 0.24554 0.51073 0.28507 0.49750 0.19691 0.49716 0.21197 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 N 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 -0.686453 -0.191777 -0.179434 0.387923 0.365565 0.050318 -0.363838 -0.399670 -0.721294 -0.717010 -0.403123 -0.408156 -0.333907 -0.697502 -0.699604 0.163514 0.164388 0.204794 0.193725 0.197446 0.193809 0.212128 0.228186 0.208052 0.227080 0.222601 0.207865 0.222406 0.230498 0.217444 0.213553 0.241247 0.194183 0.210438 0.243949 0.204201 0.305587 0.290868 0.00000 -2.57111700e-02 2.11894122e-01 -7.57217721e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0654 0.5386 -1.9247 1.9997 -87.8435 -98.8648 -86.7540 1.3529 0.3758 -2.0153 3.3106 -7.7107 4.4001 1.3529 0.3758 -2.0153 1.6866 16.2307 7.0186 -0.4370 4.9850 4.3608 0.2189 4.3334 5.9212 -0.3616 -3773.7962 -957.5870 -680.4642 61.6398 -7.3533 55.6470 115.7488 -10.1392 73.0243 -802.5275 -731.3103 -287.1387 28.1202 -8.5858 25.5496 0 -601.2110918 5.01E-9 7.314E-6 2.4613644,-5.7327312,3.2713668,1.0058691,0.2794222,-1.4983319 C01 [X(C14H23N1)] -0.0257112 0.2118941 -0.7572177 @ -0.000011933 0.000015259 0.000007911 0.000009875 0.000007890 -0.000006952 0.000007366 0.000015479 -0.000000806 -0.000040548 -0.000014317 0.000005033 -0.000019517 -0.000004265 -0.000006086 0.000029035 0.000008054 -0.000013782 -0.000003664 0.000001767 -0.000004349 0.000006653 0.000000737 0.000000321 -0.000001992 -0.000010833 -0.000003531 -0.000003282 0.000008416 -0.000004798 0.000013806 0.000006387 -0.000006047 -0.000010617 -0.000005563 0.000005832 0.000004125 -0.000002853 0.000006542 0.000002041 -0.000006203 0.000002616 0.000007728 -0.000005020 0.000000599 0.000002684 0.000001504 -0.000001923 0.000003084 -0.000005946 0.000000737 -0.000001458 -0.000002470 0.000003865 0.000002525 -0.000005226 -0.000001432 -0.000000468 0.000000039 0.000007751 0.000005905 -0.000000869 0.000002728 0.000001396 -0.000002458 0.000000709 0.000000588 0.000003368 -0.000001957 0.000003811 0.000002113 -0.000001202 0.000002201 -0.000000750 0.000005255 -0.000002551 -0.000003233 0.000005528 -0.000000495 -0.000002495 0.000005780 -0.000012229 0.000001047 -0.000002604 0.000000717 0.000001335 0.000001611 -0.000003614 0.000000108 -0.000003395 0.000000534 -0.000002228 -0.000001304 0.000005007 -0.000002564 -0.000000994 -0.000000325 0.000000009 -0.000001910 -0.000002754 0.000003160 0.000000823 -0.000001664 0.000003789 -0.000002957 -0.000001165 0.000001691 0.000000323 0.000001673 -0.000006114 0.000003929 0.000007524 0.000001253 -0.000001864 182.15649999999994 AuxInfo=1/0/N:14,15,9,10,7,8,13,11,12,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3/rA:38NCCC3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s3;s2;s3;s4;s5;s11s12;s7;s8;s2;s3;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000089443 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,9,10,7,8,13,11,12,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3/rA:38NCCC3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s3;s2;s3;s4;s5;s11s12;s7;s8;s2;s3;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24829.inp" -scrdir="/scratch/" chk=000089443-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 000089443 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 14 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000228 0.000069 0.064164 0.028093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.388995e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.0513513010 196 452 196 57 57 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 38 38 38 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 0 182.15649999999994 AuxInfo=1/0/N:14,15,9,10,7,8,13,11,12,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3/rA:38NCCC3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s3;s2;s3;s4;s5;s11s12;s7;s8;s2;s3;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.980679 0.000000 2.895226 5.188370 0.000000 2.463383 1.537630 3.898674 0.000000 2.452483 3.923896 1.536821 2.493517 0.000000 1.403361 2.610647 2.578049 1.434855 1.439580 0.000000 3.961081 1.559524 6.084886 2.562464 4.832908 3.625658 0.000000 4.360378 6.462958 1.552961 5.068047 2.604367 3.896310 7.421919 0.000000 4.163792 1.552308 6.218752 2.557442 4.895147 3.723668 2.560602 7.314833 0.000000 3.368187 5.730286 1.558069 4.563664 2.535276 3.297864 6.293228 2.550139 7.001877 0.000000 3.738034 2.540758 4.372566 1.414966 2.836659 2.448818 3.180955 5.237799 3.069040 5.084354 0.000000 3.730301 4.377356 2.570748 2.840683 1.411791 2.452070 5.147511 3.002237 5.137953 3.438685 2.430473 0.000000 4.246597 3.856492 3.876938 2.468354 2.465857 2.843706 4.478869 4.397952 4.397397 4.643492 1.409026 1.411817 0.000000 3.783177 2.597291 5.797844 3.128131 4.793438 3.693535 1.543088 7.235237 3.950594 5.627422 3.878110 5.283355 4.909897 0.000000 4.834255 6.673047 2.597741 5.332421 3.190775 4.321016 7.850809 1.543763 7.223339 3.949038 5.428649 3.416684 4.619159 7.942915 0.000000 2.514500 1.110028 5.158375 2.183778 4.138029 2.705429 2.153675 6.526895 2.142854 5.648764 3.456902 4.897704 4.647884 2.771058 6.753194 0.000000 2.561817 5.207346 1.113941 4.123442 2.165698 2.719016 6.249712 2.132636 6.173000 2.177154 4.855810 3.401621 4.592066 6.006987 2.744729 4.964464 0.000000 4.666359 2.181866 6.393024 2.779996 5.018805 4.023809 1.108344 7.606377 2.839413 6.626882 2.865708 5.024997 4.113990 2.179885 8.019631 3.069996 6.716247 0.000000 4.706213 2.183198 7.061520 3.505833 5.844081 4.558902 1.109355 8.421532 2.696534 7.280558 4.140097 6.201533 5.492942 2.183056 8.783554 2.505570 7.124793 1.777558 0.000000 4.923184 7.313821 2.163917 5.984798 3.524735 4.709863 8.240665 1.108923 8.235729 2.675141 6.265274 4.056088 5.464025 7.914754 2.177473 7.264079 2.465242 8.497343 9.223704 0.000000 4.987604 6.776476 2.192581 5.292749 2.870299 4.292042 7.593393 1.108127 7.640872 2.824276 5.200778 2.790322 4.142843 7.386274 2.188109 6.994267 3.066569 7.630534 8.647491 1.766407 0.000000 4.916142 2.208169 6.627962 2.862631 5.185906 4.205719 2.827530 7.608835 1.105224 7.421974 2.838316 5.127111 4.130750 4.309227 7.494479 3.081400 6.738201 2.659733 3.021953 8.600876 7.793202 0.000000 4.089122 2.205296 5.981978 2.788430 4.751897 3.688598 3.529235 6.955075 1.104619 6.965149 3.325095 5.047614 4.463914 4.784206 6.659394 2.518251 5.822113 3.841160 3.731824 7.869072 7.374715 1.783554 0.000000 4.810333 2.200739 7.132281 3.516893 5.875241 4.608538 2.803623 8.295865 1.106382 7.837686 4.114016 6.205602 5.473609 4.198550 8.213866 2.455472 7.000625 3.218503 2.479578 9.173524 8.668442 1.784940 1.794215 0.000000 2.841221 5.158708 2.219221 4.203276 2.742713 3.013545 5.570668 3.525879 6.550011 1.105240 4.921145 3.786567 4.768612 4.746780 4.796365 4.988943 2.578702 6.007243 6.506642 3.714795 3.832519 7.040583 6.635809 7.288233 0.000000 4.153917 6.112726 2.195669 4.848323 2.838774 3.782535 6.516121 2.791854 7.385072 1.105666 5.094231 3.303413 4.455776 5.821559 4.276679 6.205188 3.095939 6.682738 7.562068 2.993642 2.612472 7.660026 7.431918 8.270475 1.782214 0.000000 4.071566 6.677860 2.212558 5.576230 3.503615 4.241659 7.268154 2.803321 7.941689 1.106852 6.158411 4.425875 5.694611 6.531309 4.205377 6.479947 2.494426 7.667761 8.213854 2.465236 3.197785 8.425773 7.843964 8.740886 1.794761 1.790911 0.000000 4.626434 2.711344 5.469587 2.169387 3.933730 3.442232 3.060274 6.301930 2.853154 6.139390 1.097094 3.423187 2.167644 4.043294 6.419475 3.783653 5.933712 2.449798 3.865255 7.343397 6.213322 2.259462 3.307041 3.805465 5.917840 6.098490 7.223461 0.000000 4.616593 5.472466 2.769628 3.936052 2.169308 3.446597 6.204194 2.636748 6.191382 3.571433 3.419797 1.095426 2.166601 6.264848 3.091265 5.977585 3.723401 6.024463 7.270160 3.657575 2.083571 6.125043 6.048303 7.270978 4.178708 3.232312 4.424800 4.322132 0.000000 5.341531 4.720823 4.751182 3.458081 3.455147 3.938735 5.197806 5.026645 5.076296 5.474847 2.180101 2.181652 1.095040 5.693590 5.167610 5.604965 5.539124 4.636762 6.171084 6.093569 4.582051 4.598490 5.166942 6.135408 5.682401 5.126365 6.502687 2.501341 2.498485 0.000000 4.852759 3.555706 6.716659 4.110538 5.729315 4.730764 2.199007 8.127083 4.753706 6.396123 4.648579 6.095722 5.631319 1.105457 8.909958 3.793477 6.997469 2.511041 2.540496 8.787988 8.188860 4.970363 5.684877 4.884019 5.491971 6.470866 7.282933 4.653826 7.022337 6.290746 0.000000 3.384609 2.844958 4.941685 2.786594 3.983634 3.109439 2.194465 6.339947 4.315976 4.675166 3.432877 4.438795 4.217288 1.104877 7.162735 3.110410 5.291267 2.555584 3.106619 7.008660 6.414827 4.605935 5.016421 4.801697 3.845860 4.773009 5.618864 3.817166 5.353032 5.019045 1.788852 0.000000 3.514530 2.886881 5.845022 3.561390 5.043815 3.841361 2.200252 7.360433 4.253138 5.620940 4.587004 5.786461 5.609492 1.107186 8.073758 2.609867 5.871115 3.108094 2.535986 7.936910 7.652727 4.844439 4.973758 4.360987 4.644017 5.991424 6.402307 4.871381 6.772793 6.494814 1.785887 1.787283 0.000000 5.935188 7.720362 3.554520 6.351209 4.196512 5.392981 8.883836 2.200016 8.210895 4.743172 6.314253 4.208753 5.369502 8.982251 1.105695 7.839683 3.753683 8.992486 9.830123 2.522696 2.526354 8.416228 7.618573 9.218100 5.687195 4.936362 4.869815 7.262334 3.651164 5.751602 9.924721 8.168749 9.146401 0.000000 4.698404 6.067666 2.876332 4.715916 2.893536 3.945854 7.276368 2.199793 6.465902 4.340264 4.643330 2.835824 3.829846 7.549696 1.104077 6.281335 3.127257 7.355088 8.196032 3.105502 2.567866 6.635793 5.887429 7.492425 5.060969 4.586446 4.831324 5.562113 2.624150 4.320131 8.514543 6.821844 7.783282 1.788740 0.000000 4.650462 6.692010 2.860012 5.509511 3.562957 4.420851 7.974515 2.195938 7.194508 4.238491 5.839006 4.106942 5.254875 8.085594 1.106782 6.608838 2.549800 8.276109 8.828307 2.535061 3.110670 7.603541 6.534889 8.106509 4.970473 4.805693 4.366605 6.830735 4.003045 5.921902 9.108585 7.398141 8.079899 1.787116 1.783642 0.000000 1.013601 3.993367 2.510205 3.385389 2.654080 2.110508 4.931526 3.942358 5.135136 2.889017 4.555462 4.054440 4.839301 4.590967 4.511018 3.467444 1.921587 5.635330 5.666714 4.308521 4.700073 5.894790 4.965052 5.766013 2.459370 3.851212 3.369549 5.514251 4.769817 5.919034 5.613194 4.105946 4.223347 5.580965 4.607582 4.221987 0.000000 1.013679 2.622296 3.907195 2.677484 3.379929 2.112232 3.546662 5.365655 3.782319 4.280513 4.078402 4.557641 4.852835 3.430854 5.763608 1.841190 3.504558 4.425196 4.101423 5.908695 5.996627 4.672363 3.801064 4.226825 3.608140 5.054424 4.938164 4.797376 5.512737 5.933985 4.501208 3.333352 2.966103 6.868223 5.574386 5.501758 1.739082 0.000000 C14H23N 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 0 182.15649999999994 AuxInfo=1/0/N:14,15,9,10,7,8,13,11,12,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3/rA:38NCCC3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s3;s2;s3;s4;s5;s11s12;s7;s8;s2;s3;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0083911 0.3441683 0.3124756 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= 9316 NPrTT= 46137 LenC2= 8695 LenP2D= 28575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.15D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -600.826685685320 -600.950623461072 -0.123937775752 -601.200959051041 -0.250335589969 -601.197335462976 0.003623588065 -601.210230417103 -0.012894954127 -601.210793815964 -0.000563398861 -601.210804146635 -0.000010330671 -601.210806774733 -0.000002628098 -601.211008486976 -0.000201712243 -601.211009006590 -0.000000519614 -601.211008985198 0.000000021392 -601.211009087719 -0.000000102521 -601.211009092967 -0.000000005248 -601.211009093156 -0.000000000188 -601.211009093230 -0.000000000074 -601.211009093240 -0.000000000010 -601.211009093 16 5.978451465435e+02 -3.440803687171e+03 1.218696180233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 402653184 MDV= 216146156 LenX= 216146156 LenY= 216107299 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= 19306 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204056. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 2.62D+02 9.53D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 5.65D+01 1.60D+00. 114 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 9.21D-02 2.85D-02. 114 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 1.65D-05 4.12D-04. 48 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 1.40D-09 2.46D-06. 3 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 7.62D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 507 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.085 -5.621 150.314 5.925 16.141 130.437 306.126 -14.608 270.062 16.951 72.038 241.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2401.400S 2017-06-17T10:36:14.000+02:00 -13.99485 -9.93466 -9.90396 -9.90353 -9.89202 -9.89178 -9.88786 -9.88686 -9.88320 -9.88310 -9.87948 -9.87816 -9.87807 -9.87429 -9.87373 -0.83025 -0.75203 -0.73380 -0.70991 -0.65946 -0.65282 -0.63620 -0.63397 -0.56716 -0.56369 -0.54758 -0.53100 -0.51097 -0.47589 -0.46759 -0.46239 -0.41021 -0.40607 -0.38480 -0.38110 -0.37761 -0.37155 -0.36866 -0.36134 -0.35742 -0.35398 -0.33241 -0.32559 -0.32216 -0.31279 -0.30887 -0.29740 -0.29391 -0.28892 -0.28410 -0.27874 -0.27465 -0.26823 -0.26224 -0.25555 -0.19638 -0.15766 -0.01861 -0.00174 0.04972 0.08193 0.09066 0.09580 0.10053 0.10450 0.11401 0.12442 0.12878 0.13276 0.14033 0.14598 0.14795 0.14861 0.15982 0.16765 0.16864 0.17204 0.17878 0.18364 0.18593 0.19296 0.19377 0.19631 0.19986 0.20089 0.20537 0.20784 0.21842 0.21979 0.22944 0.23651 0.24167 0.24906 0.25605 0.25981 0.26676 0.28188 0.28793 0.29091 0.30034 0.30077 0.31119 0.32068 0.33702 0.34068 0.35069 0.35770 0.36521 0.37304 0.38075 0.39239 0.39575 0.40810 0.41759 0.42755 0.42916 0.43364 0.43920 0.45330 0.45843 0.46886 0.47045 0.48124 0.48978 0.49484 0.50443 0.51545 0.53008 0.53411 0.54946 0.56520 0.59104 0.61960 0.62920 0.64252 0.65673 0.67124 0.68080 0.69763 0.73790 0.78067 0.81342 0.82473 0.88460 0.88754 0.89837 0.93671 0.94392 0.95838 0.98037 0.98971 1.00339 1.00854 1.03110 1.04242 1.05820 1.06248 1.07579 1.07810 1.10636 1.10835 1.11535 1.12161 1.13149 1.14867 1.15882 1.16460 1.17087 1.18462 1.22106 1.23058 1.24211 1.27481 1.29337 1.32834 1.33538 1.37632 1.40644 1.42388 1.49472 1.53734 22.35521 22.54563 22.54822 22.59877 22.61699 22.63096 22.65035 22.65911 22.67221 22.68699 22.69503 22.73649 22.74874 22.82348 31.52535 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 N 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 -0.686512 -0.191612 -0.179362 0.387908 0.365632 0.050399 -0.363812 -0.399819 -0.721399 -0.716931 -0.403227 -0.408146 -0.333932 -0.697554 -0.699553 0.163462 0.164334 0.204799 0.193704 0.197463 0.193839 0.212154 0.228211 0.208069 0.227045 0.222583 0.207855 0.222491 0.230488 0.217457 0.213569 0.241239 0.194186 0.210441 0.243929 0.204182 0.305584 0.290838 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 N C C C C C C C C C C C C C C -0.090090 -0.028149 -0.015028 0.387908 0.365632 0.050399 0.034690 -0.008517 -0.072965 -0.059448 -0.180736 -0.177658 -0.116475 -0.048560 -0.041001 0.00000 4.37454219e-02 6.14694235e-01 4.89332456e-01 1.94084794e+02 -5.62127793e+00 1.50313775e+02 5.92467602e+00 1.61407806e+01 1.30437155e+02 -29.4738 -16.6771 -6.1383 -0.0006 -0.0001 0.0007 12.9688 27.9923 64.9963 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.2225 26.9052 64.9634 86.3621 112.2027 138.5939 159.4135 177.2119 187.1201 215.0288 221.1497 226.2803 241.1767 249.2481 267.2331 280.5346 294.1781 342.6414 363.2344 384.4455 396.7899 437.9789 462.4147 507.6576 516.1783 549.8329 564.7304 617.8085 660.2970 749.2765 762.6831 786.8471 798.4504 803.5108 819.7074 850.3812 879.3869 906.6925 950.5939 956.1924 959.5676 992.9675 997.0767 1023.3270 1027.7016 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