Gaussian 09 GINC-KIMIK2031 CBGUSER 000286756 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:14,19,18,9,7,15,11,6,17,13,5,10,12,8,16,4,2,3,1/CRV:3.3,7.3,10.3,12.3,15.3,18.1/rA:41OOO1OCCCCCC3C3CC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s6s7;s6;s8s10;s2s10;s5;s6;s12;s1s3s13;s4s15;s13;s17;s5;s6;s7;s7;s8;s9;s9;s11;s12;s14;s14;s14;s15;s15;s17;s18;s18;s2;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5936.inp" -scrdir="/scratch/" chk=000286756.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286756 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 17 17 18 18 19 19 19 8 16 12 37 16 17 41 7 8 13 20 9 10 14 21 9 22 23 11 24 25 26 11 12 27 15 28 16 18 29 30 31 17 32 33 19 34 35 36 38 39 40 1.4713 1.3976 1.4448 0.9757 1.1996 1.4355 0.9748 1.5276 1.5554 1.5058 1.1239 1.5455 1.5184 1.5328 1.129 1.5365 1.1072 1.1087 1.4889 1.1184 1.1096 1.1096 1.3407 1.5188 1.0901 1.5363 1.1147 1.5035 1.3276 1.0988 1.0947 1.0976 1.5376 1.1046 1.1117 1.5242 1.1173 1.0826 1.0864 1.0959 1.0945 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 17 7 7 7 8 8 13 9 9 9 10 10 14 5 5 5 9 9 22 1 1 1 5 5 11 6 6 6 7 7 25 6 6 11 8 8 10 2 2 2 10 10 15 5 5 16 6 6 6 29 29 30 12 12 12 17 17 32 1 1 3 4 4 4 15 15 19 13 13 35 17 17 17 38 38 39 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 16 37 41 8 13 20 13 20 20 10 14 21 14 21 21 9 22 23 22 23 23 5 11 24 11 24 24 7 25 26 25 26 26 11 12 12 10 27 27 10 15 28 15 28 28 16 18 18 29 30 31 30 31 31 17 32 33 32 33 33 3 13 13 15 19 34 19 34 34 35 36 36 38 39 40 39 40 40 109.6709 110.4559 111.7021 110.4262 118.1375 108.5414 102.7464 109.4072 107.2554 113.1975 113.0048 106.0 110.288 107.3596 106.5114 111.3048 110.7986 109.6179 110.4969 108.9918 105.4481 105.3335 109.9454 104.5573 112.3066 112.672 111.523 117.1421 108.4401 107.7545 109.3081 108.0518 105.5298 124.8938 116.1476 118.9586 120.9659 115.0657 123.968 105.2519 108.7633 107.4812 112.2429 111.6907 111.0893 106.4665 129.5894 123.9256 110.2622 111.2551 112.4732 107.5736 107.2995 107.765 112.9375 109.836 109.5454 110.7061 108.5826 104.9101 118.8708 109.1795 131.9452 108.4468 110.3431 101.3819 113.2339 111.2253 111.5301 123.4679 122.7118 113.82 111.7195 112.817 110.4162 107.4627 107.0188 107.1186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 16 16 16 8 8 37 37 37 41 41 41 8 8 8 13 13 13 20 20 20 7 7 7 13 13 13 20 20 20 7 7 8 8 20 20 10 10 10 14 14 14 21 21 21 9 9 14 14 21 21 9 9 9 10 10 10 21 21 21 5 5 5 22 22 22 23 23 23 1 1 5 5 24 24 6 6 12 12 6 6 6 11 11 11 2 2 2 10 10 10 28 28 28 5 5 18 18 5 5 16 16 12 12 12 32 32 32 33 33 33 4 4 4 15 15 15 34 34 34 1 1 1 1 1 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 8 8 8 16 16 12 12 12 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 5 11 24 3 13 10 15 28 15 19 34 9 22 23 9 22 23 9 22 23 1 11 24 1 11 24 1 11 24 16 18 16 18 16 18 7 25 26 7 25 26 7 25 26 11 12 11 12 11 12 29 30 31 29 30 31 29 30 31 6 25 26 6 25 26 6 25 26 10 27 10 27 10 27 8 27 8 27 2 15 28 2 15 28 17 32 33 17 32 33 17 32 33 1 3 1 3 35 36 35 36 4 19 34 4 19 34 4 19 34 38 39 40 38 39 40 38 39 40 -20.0991 -141.31 98.8574 -174.5941 6.0822 175.0121 -64.5235 55.835 70.0545 -54.5 -172.7873 70.6747 -52.704 -168.6726 -171.54 65.0814 -50.8873 -49.2523 -172.6309 71.4004 152.4631 -87.8789 39.0728 25.5796 145.2375 -87.8108 -88.1326 31.5253 158.477 -143.8554 37.6918 -22.0693 159.478 93.2078 -85.245 73.4395 -50.797 -164.5696 -52.844 -177.0805 69.1469 -169.1361 66.6274 -47.1452 -60.4723 119.5649 67.2422 -112.7206 -177.098 2.9392 -172.031 -52.7604 68.2503 60.1484 179.419 -59.5704 -56.0427 63.2279 -175.7615 -65.7388 58.0581 172.4246 57.8118 -178.3913 -64.0248 173.2412 -62.9619 51.4045 -178.5335 1.6725 64.5336 -115.2604 -63.0314 117.1746 2.6269 -177.5981 -177.4113 2.3637 38.1816 -79.9642 154.5118 -141.7835 100.0707 -25.4534 179.2302 55.1186 -59.61 -64.7237 171.1647 56.4361 61.1283 -62.9832 -177.7119 10.9582 -168.2455 -170.4788 10.3176 -1.3244 178.5058 -179.5362 0.2941 162.2245 -74.9548 51.5703 -74.1428 48.678 175.2031 40.5202 163.341 -70.1339 -168.1716 70.6283 -49.1959 70.064 -51.136 -170.9602 -56.2995 -177.4995 62.6762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11451 LenP2D= 37161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.81D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00265 0.00297 0.00331 0.00468 0.00523 0.00571 0.00694 0.00712 0.00961 0.01185 0.01247 0.01384 0.01512 0.01733 0.02816 0.03013 0.03050 0.03193 0.03295 0.03624 0.03827 0.04022 0.04363 0.04424 0.04652 0.04727 0.04794 0.04829 0.04942 0.05113 0.05285 0.05393 0.05541 0.05611 0.05685 0.05726 0.05902 0.05959 0.06449 0.07745 0.07810 0.08179 0.08334 0.08444 0.08718 0.09214 0.11378 0.12603 0.13123 0.13843 0.14570 0.15941 0.15994 0.15999 0.16000 0.16007 0.16023 0.16036 0.16081 0.16198 0.16472 0.17430 0.17705 0.18264 0.18357 0.19522 0.20207 0.20350 0.21216 0.22272 0.22704 0.24480 0.24982 0.25167 0.25508 0.27736 0.28213 0.28580 0.28894 0.29181 0.29282 0.29855 0.30373 0.30590 0.30786 0.30890 0.31151 0.31472 0.31784 0.32143 0.32218 0.32479 0.32563 0.32644 0.32652 0.32783 0.32909 0.33350 0.33738 0.33826 0.34143 0.34226 0.34288 0.34302 0.34816 0.34877 0.35305 0.35830 0.39570 0.39936 0.43965 0.52102 0.52441 0.56276 0.59792 0.99564 RFO step: Lambda=-1.14948804D-07. 1 2 3 0.00152248 0.00000123 0.00000000 0.00000078 0.00000011 0.00000011 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 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.84331 2.68993 2.80403 1.87311 2.34830 2.79909 1.87453 2.90627 2.93736 2.87210 2.10121 2.95150 2.90453 2.93977 2.09258 2.92978 2.09338 2.09344 2.84223 2.09758 2.09655 2.09494 2.57198 2.88245 2.07521 2.93670 2.09789 2.84738 2.55976 2.08361 2.09106 2.08755 2.92250 2.10459 2.09040 2.90771 2.08561 2.07017 2.07134 2.08883 2.09434 2.08536 1.89256 1.89858 1.89399 1.97182 2.06916 1.89282 1.77051 1.86784 1.87952 2.02151 1.96713 1.84296 1.92486 1.85395 1.83819 1.96824 1.91374 1.90520 1.93275 1.88405 1.85605 1.82578 1.91090 1.84692 2.02209 1.90509 1.94175 2.06196 1.89632 1.86310 1.89570 1.88042 1.85597 2.18631 2.02914 2.06747 2.17038 2.00848 2.10425 1.85733 1.91340 1.90392 1.97380 1.90692 1.90704 1.87501 2.27569 2.13236 1.91103 1.92524 1.96518 1.89483 1.88458 1.88124 2.01125 1.88953 1.90672 1.89419 1.88852 1.86866 2.13178 1.88646 2.26484 1.91428 1.93382 1.79543 1.98991 1.90632 1.91396 2.13362 2.09314 2.05642 1.94744 1.93881 1.91693 1.88226 1.88373 1.89286 -0.45931 -2.63700 1.55185 -2.98354 0.17225 -3.01108 -0.87083 1.21676 1.18410 -1.02793 -3.07221 1.21510 -0.94726 -2.97408 -3.00113 1.11969 -0.90713 -0.85248 -3.01485 1.24152 2.77959 -1.39830 0.80948 0.54574 2.65103 -1.42437 -1.42153 0.68377 2.89155 -2.62203 0.53631 -0.45253 2.70580 1.50591 -1.61895 1.19983 -0.96853 -2.96357 -1.03979 3.07504 1.07999 -3.03760 1.07723 -0.91782 -0.95156 2.21563 1.30868 -1.80731 -2.99118 0.17602 -2.98460 -0.90040 1.20190 1.00946 3.09366 -1.08723 -0.98390 1.10030 -3.08059 -1.13551 1.03315 3.03677 1.01633 -3.09819 -1.09458 3.04154 -1.07299 0.93063 3.04028 -0.11500 0.98153 -2.17375 -1.20766 1.92025 0.06198 -3.06522 -3.10573 0.05026 0.86391 -1.23781 2.91728 -2.25390 1.92755 -0.20054 3.11390 0.98982 -1.03943 -1.09980 3.05930 1.03005 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0.00010 0.00008 0.00014 -0.00011 0.00008 0.00003 -0.00023 0.00012 0.00009 -0.00022 0.00001 0.00002 0.00009 0.00003 -0.00007 -0.00008 -0.00032 0.00006 0.00011 0.00010 -0.00003 0.00010 -0.00005 0.00005 -0.00001 0.00000 -0.00008 0.00001 -0.00003 0.00004 0.00006 -0.00008 -0.00024 0.00032 -0.00011 -0.00002 0.00001 0.00000 0.00005 0.00007 -0.00001 -0.00022 -0.00036 0.00007 0.00044 0.00207 0.00231 0.00205 0.00150 0.00160 0.00156 -0.00058 -0.00057 -0.00054 -0.00126 -0.00125 -0.00122 -0.00092 -0.00091 -0.00088 -0.00105 -0.00062 -0.00123 -0.00043 0.00000 -0.00061 -0.00087 -0.00045 -0.00105 0.00159 0.00210 0.00075 0.00126 0.00132 0.00183 0.00017 -0.00005 -0.00005 -0.00016 -0.00037 -0.00037 -0.00008 -0.00029 -0.00030 -0.00022 -0.00021 0.00002 0.00003 0.00007 0.00008 0.00024 0.00030 0.00028 0.00017 0.00023 0.00020 0.00013 0.00018 0.00016 0.00032 0.00038 0.00045 0.00027 0.00032 0.00039 0.00028 0.00033 0.00041 0.00188 0.00228 0.00146 0.00186 0.00227 0.00267 -0.00051 -0.00093 -0.00053 -0.00095 0.00072 0.00044 0.00066 0.00074 0.00046 0.00067 -0.00128 -0.00124 -0.00146 -0.00102 -0.00098 -0.00120 -0.00109 -0.00106 -0.00127 -0.00071 -0.00030 -0.00116 -0.00075 -0.00026 -0.00009 0.00031 0.00048 -0.00080 -0.00093 -0.00084 -0.00086 -0.00098 -0.00089 -0.00070 -0.00082 -0.00073 -0.00051 -0.00043 -0.00051 -0.00043 -0.00034 -0.00043 -0.00051 -0.00042 -0.00050 2.84281 2.68988 2.80395 1.87313 2.34839 2.79886 1.87452 2.90637 2.93747 2.87202 2.10118 2.95156 2.90451 2.93967 2.09262 2.92978 2.09340 2.09344 2.84216 2.09763 2.09652 2.09494 2.57195 2.88246 2.07518 2.93670 2.09788 2.84725 2.55979 2.08361 2.09103 2.08756 2.92262 2.10453 2.09040 2.90783 2.08564 2.07011 2.07131 2.08879 2.09431 2.08532 1.89252 1.89883 1.89404 1.97131 2.06893 1.89296 1.77045 1.86829 1.87981 2.02132 1.96724 1.84284 1.92513 1.85390 1.83814 1.96848 1.91360 1.90515 1.93268 1.88399 1.85612 1.82600 1.91113 1.84717 2.02205 1.90460 1.94164 2.06212 1.89617 1.86306 1.89587 1.88021 1.85605 2.18614 2.02912 2.06766 2.17009 2.00867 2.10435 1.85742 1.91354 1.90382 1.97389 1.90695 1.90681 1.87513 2.27578 2.13214 1.91104 1.92526 1.96526 1.89486 1.88450 1.88116 2.01093 1.88959 1.90683 1.89430 1.88849 1.86877 2.13173 1.88651 2.26483 1.91428 1.93374 1.79544 1.98987 1.90636 1.91402 2.13354 2.09290 2.05675 1.94734 1.93879 1.91694 1.88226 1.88378 1.89294 -0.45932 -2.63723 1.55149 -2.98347 0.17269 -3.00900 -0.86852 1.21881 1.18561 -1.02633 -3.07065 1.21452 -0.94783 -2.97462 -3.00240 1.11844 -0.90835 -0.85341 -3.01576 1.24064 2.77854 -1.39892 0.80826 0.54531 2.65103 -1.42497 -1.42240 0.68332 2.89050 -2.62043 0.53840 -0.45177 2.70707 1.50723 -1.61712 1.19999 -0.96857 -2.96362 -1.03995 3.07467 1.07962 -3.03769 1.07693 -0.91812 -0.95179 2.21542 1.30870 -1.80728 -2.99111 0.17610 -2.98436 -0.90010 1.20217 1.00963 3.09389 -1.08702 -0.98378 1.10048 -3.08043 -1.13519 1.03353 3.03722 1.01660 -3.09787 -1.09418 3.04181 -1.07266 0.93103 3.04216 -0.11272 0.98299 -2.17189 -1.20539 1.92292 0.06147 -3.06615 -3.10625 0.04932 0.86464 -1.23738 2.91793 -2.25316 1.92801 -0.19987 3.11263 0.98858 -1.04089 -1.10082 3.05831 1.02885 1.02713 -1.09691 -3.12638 0.19043 -2.93511 -2.96668 0.19096 -0.01992 3.12279 3.14110 0.00064 2.95487 -1.14845 0.99936 -1.20681 0.97305 3.12087 0.81536 2.99523 -1.14015 -2.96707 1.21520 -0.87892 1.14666 -0.95426 -3.04838 -0.99698 -3.09790 1.09117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.008709 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.585622e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 17 17 18 18 19 19 19 8 16 12 37 16 17 41 7 8 13 20 9 10 14 21 9 22 23 11 24 25 26 11 12 27 15 28 16 18 29 30 31 17 32 33 19 34 35 36 38 39 40 1.5046 1.4235 1.4838 0.9912 1.2427 1.4812 0.992 1.5379 1.5544 1.5198 1.1119 1.5619 1.537 1.5557 1.1073 1.5504 1.1078 1.1078 1.504 1.11 1.1094 1.1086 1.361 1.5253 1.0982 1.554 1.1102 1.5068 1.3546 1.1026 1.1065 1.1047 1.5465 1.1137 1.1062 1.5387 1.1037 1.0955 1.0961 1.1054 1.1083 1.1035 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 17 7 7 7 8 8 13 9 9 9 10 10 14 5 5 5 9 9 22 1 1 1 5 5 11 6 6 6 7 7 25 6 6 11 8 8 10 2 2 2 10 10 15 5 5 16 6 6 6 29 29 30 12 12 12 17 17 32 1 1 3 4 4 4 15 15 19 13 13 35 17 17 17 38 38 39 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 16 37 41 8 13 20 13 20 20 10 14 21 14 21 21 9 22 23 22 23 23 5 11 24 11 24 24 7 25 26 25 26 26 11 12 12 10 27 27 10 15 28 15 28 28 16 18 18 29 30 31 30 31 31 17 32 33 32 33 33 3 13 13 15 19 34 19 34 34 35 36 36 38 39 40 39 40 40 108.4355 108.7804 108.5177 112.9767 118.5541 108.4507 101.4426 107.0193 107.6887 115.8238 112.7083 105.5936 110.2866 106.2235 105.3206 112.7717 109.6494 109.16 110.7382 107.9482 106.3437 104.6094 109.4865 105.8207 115.8571 109.1537 111.2542 118.1418 108.6513 106.748 108.6158 107.7403 106.339 125.2662 116.2612 118.457 124.3535 115.0774 120.5645 106.4174 109.6296 109.0868 113.0906 109.2587 109.2652 107.4302 130.3877 122.1752 109.4942 110.3081 112.5964 108.5657 107.9783 107.787 115.236 108.2621 109.2471 108.5293 108.2043 107.0666 122.1421 108.0862 129.7657 109.6801 110.7997 102.8707 114.0132 109.2244 109.6615 122.2474 119.9282 117.8244 111.5802 111.0858 109.8318 107.8456 107.9298 108.453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 16 16 16 8 8 37 37 37 41 41 41 8 8 8 13 13 13 20 20 20 7 7 7 13 13 13 20 20 20 7 7 8 8 20 20 10 10 10 14 14 14 21 21 21 9 9 14 14 21 21 9 9 9 10 10 10 21 21 21 5 5 5 22 22 22 23 23 23 1 1 5 5 24 24 6 6 12 12 6 6 6 11 11 11 2 2 2 10 10 10 28 28 28 5 5 18 18 5 5 16 16 12 12 12 32 32 32 33 33 33 4 4 4 15 15 15 34 34 1 1 1 1 1 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 8 8 8 16 16 12 12 12 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 5 11 24 3 13 10 15 28 15 19 34 9 22 23 9 22 23 9 22 23 1 11 24 1 11 24 1 11 24 16 18 16 18 16 18 7 25 26 7 25 26 7 25 26 11 12 11 12 11 12 29 30 31 29 30 31 29 30 31 6 25 26 6 25 26 6 25 26 10 27 10 27 10 27 8 27 8 27 2 15 28 2 15 28 17 32 33 17 32 33 17 32 33 1 3 1 3 35 36 35 36 4 19 34 4 19 34 4 19 34 38 39 40 38 39 40 38 39 -26.3168 -151.0892 88.9147 -170.9442 9.8692 -172.5221 -49.8947 69.7152 67.8441 -58.8958 -176.0246 69.6201 -54.2742 -170.4025 -171.9522 64.1536 -51.9747 -48.8437 -172.738 71.1337 159.2588 -80.1168 46.38 31.2686 151.893 -81.6102 -81.4474 39.1771 165.6739 -150.231 30.728 -25.9279 155.0312 86.2821 -92.7589 68.7451 -55.4925 -169.8003 -59.5756 176.1868 61.879 -174.0419 61.7205 -52.5874 -54.5206 126.9461 74.9818 -103.5514 -171.3817 10.085 -171.0052 -51.5892 68.8636 57.8377 177.2538 -62.2935 -56.3735 63.0425 -176.5048 -65.06 59.1952 173.994 58.2314 -177.5134 -62.7146 174.2672 -61.4777 53.3212 174.1951 -6.5891 56.2378 -124.5464 -69.1936 110.0222 3.5512 -175.624 -177.945 2.8799 49.4987 -70.9215 167.1476 -129.1392 110.4406 -11.4903 178.4136 56.7127 -59.5548 -63.0142 175.2849 59.0174 58.9131 -62.7879 -179.0554 10.9515 -168.1525 -169.9115 10.9845 -1.1267 178.9282 179.9543 0.0093 169.3474 -65.7485 57.3069 -69.0959 55.8082 178.8636 46.757 171.6611 -65.2836 -169.9708 69.6505 -50.329 65.7234 -54.6552 -174.6347 -57.0938 -177.4724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 244.15809999999988 AuxInfo=1/0/N:14,19,18,9,7,15,11,6,17,13,5,10,12,8,16,4,2,3,1/CRV:3.3,7.3,10.3,12.3,15.3,18.1/rA:41OOO1OCCCCCC3C3CC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s6s7;s6;s8s10;s2s10;s5;s6;s12;s1s3s13;s4s15;s13;s17;s5;s6;s7;s7;s8;s9;s9;s11;s12;s14;s14;s14;s15;s15;s17;s18;s18;s2;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.895076 0.000000 2.238594 8.079444 0.000000 6.299794 4.820181 7.667659 0.000000 2.407126 5.409688 3.587298 5.226856 0.000000 4.426212 2.721865 6.385398 4.889427 3.182617 0.000000 3.715288 5.268330 4.907144 5.594845 1.527591 2.629808 0.000000 1.471308 4.744874 3.468728 5.573367 1.555381 2.976123 2.532032 0.000000 4.517249 4.082023 6.086038 4.760036 2.529772 1.545513 1.536455 3.114884 0.000000 3.687720 2.355571 5.800264 4.233516 3.104468 1.518389 3.289499 2.463453 2.557899 0.000000 2.424106 3.518635 4.570673 4.625328 2.528673 2.536141 3.292838 1.488941 3.172285 1.340688 0.000000 4.876056 1.444802 6.988696 3.773081 4.486944 2.577752 4.685924 3.855348 3.688942 1.518799 2.464953 0.000000 2.365213 6.839303 2.471974 6.334623 1.505765 4.635670 2.601990 2.391655 3.922935 4.498803 3.659856 5.864266 0.000000 4.582503 3.370483 6.530890 6.389190 3.760491 1.532846 3.102680 3.226694 2.567080 2.503830 3.160339 3.582475 4.981123 0.000000 5.673960 2.423931 7.572285 2.412839 4.880701 3.297588 5.044912 4.682165 3.911967 2.536391 3.397182 1.536258 6.261133 4.638341 0.000000 1.397568 7.017525 1.199626 6.778302 2.410634 5.206284 3.750328 2.345694 4.891035 4.701396 3.545012 5.965341 1.503470 5.411051 6.553252 0.000000 5.267528 3.809478 6.876467 1.435469 4.579573 4.085143 5.106137 4.563521 4.312379 3.102897 3.415701 2.562362 5.752862 5.477381 1.537650 5.973105 0.000000 3.624028 7.968440 3.058688 7.116835 2.564752 5.596411 3.181010 3.676764 4.617003 5.666122 4.940968 7.034112 1.327641 5.917076 7.298645 2.500225 6.741115 0.000000 5.630883 4.487241 7.158285 2.430060 5.541443 5.252240 6.318453 5.253698 5.667967 3.997521 4.014225 3.229464 6.535837 6.487442 2.556729 6.432546 1.524250 7.597428 0.000000 2.900264 5.311045 3.997022 4.239780 1.123856 3.394637 2.165278 2.200893 2.676284 3.083404 2.598399 4.215668 2.129399 4.347229 4.288174 2.921557 3.733022 3.037602 4.726419 0.000000 5.495491 2.234848 7.476510 4.812223 4.207391 1.128977 3.535963 4.067588 2.150602 2.145469 3.407795 2.541440 5.687913 2.146595 3.032774 6.297980 4.146404 6.594147 5.361067 4.255999 0.000000 3.856929 5.563881 5.028395 6.593041 2.181855 2.891390 1.107178 2.727030 2.185832 3.709689 3.683216 5.173421 2.932160 2.775296 5.773564 3.925821 5.989060 3.448053 7.137900 3.095780 3.829483 0.000000 4.485140 6.177054 5.274294 5.902994 2.167973 3.553362 1.108729 3.488137 2.167656 4.276554 4.289037 5.585490 2.813533 4.077872 5.722707 4.210837 5.661592 2.920612 6.939862 2.571227 4.302804 1.763260 0.000000 2.059782 4.860921 3.915258 6.473554 2.238525 2.981576 2.677469 1.118381 3.301441 2.832398 2.165540 4.268849 2.912464 2.675643 5.301078 2.878092 5.436866 4.057045 6.155856 3.129358 4.085551 2.407020 3.689306 0.000000 4.801309 4.172387 6.280306 3.775037 2.754745 2.169024 2.172387 3.520837 1.109585 2.724269 3.338175 3.564491 4.136901 3.506131 3.359482 5.118270 3.552332 4.795796 4.999461 2.426445 2.500646 3.097107 2.514746 4.000372 0.000000 5.526311 4.551189 7.002999 5.422033 3.470736 2.160035 2.156049 4.120957 1.109616 3.473921 4.226727 4.447144 4.731373 2.865466 4.583778 5.819307 5.146734 5.223075 6.568450 3.667810 2.356433 2.524661 2.419667 4.129474 1.766838 0.000000 2.484602 3.921925 4.528515 4.669412 3.273485 3.544204 4.277095 2.186433 4.199611 2.149156 1.090088 2.718898 4.152234 4.146523 3.587189 3.698036 3.349242 5.459588 3.518557 3.165799 4.294589 4.694526 5.214033 2.927533 4.211912 5.269100 0.000000 4.848160 2.073053 6.958095 4.208813 4.985862 3.498399 5.438949 4.108058 4.635460 2.191054 2.628816 1.114686 6.221501 4.276002 2.198855 6.054533 2.845885 7.468247 2.952948 4.717891 3.588970 5.879329 6.383591 4.550653 4.523952 5.469746 2.443526 0.000000 5.077629 2.937116 7.151693 6.749562 4.642915 2.173369 4.157198 3.840187 3.511122 2.753600 3.481843 3.463287 5.855299 1.098787 4.713702 6.085513 5.723111 6.876851 6.572192 5.161785 2.445306 3.841940 5.157888 3.268277 4.325273 3.799984 4.299229 4.004478 0.000000 5.423319 4.090329 7.206427 7.025741 4.317857 2.182790 3.309599 4.063583 2.779865 3.465231 4.172587 4.475640 5.466155 1.094689 5.370421 6.084433 6.266010 6.216773 7.390137 4.953003 2.506518 2.813354 4.089916 3.440692 3.808288 2.647352 5.196070 5.262832 1.769751 0.000000 3.807857 4.134812 5.663031 6.795837 3.312453 2.200118 2.892488 2.597188 2.918615 2.781846 2.946421 4.081050 4.308518 1.097581 5.209611 4.600314 5.813107 5.267956 6.719378 4.108474 3.091545 2.351332 3.916311 1.776741 3.887594 3.387581 3.895575 4.600293 1.768974 1.770939 0.000000 6.658163 2.640059 8.577745 2.798046 5.982368 4.197263 6.116617 5.714366 4.909785 3.481820 4.358926 2.175323 7.354826 5.441079 1.104648 7.591406 2.187636 8.397490 2.741663 5.378241 3.732221 6.814759 6.782190 6.290978 4.359441 5.473445 4.419345 2.554560 5.353374 6.138710 6.092807 0.000000 6.028589 2.673895 7.863308 2.507477 4.796500 2.985272 4.654763 4.869717 3.343838 2.758821 3.801730 2.176863 6.236761 4.426707 1.111708 6.772727 2.165582 7.146879 3.480837 4.227154 2.519856 5.413380 5.207186 5.416297 2.711498 3.819615 4.249835 3.112777 4.649226 4.967513 5.119368 1.757299 0.000000 4.329169 4.121766 5.839502 1.985464 3.543944 3.692136 4.225676 3.664045 3.694008 2.728424 2.747679 2.776823 4.654044 5.047150 2.203819 4.918515 1.117338 5.635667 2.195865 2.650375 4.032970 5.141658 4.763749 4.623364 2.970941 4.641748 2.786465 3.122654 5.457329 5.840501 5.219553 3.120752 2.592853 0.000000 4.485600 8.123287 4.137230 7.120697 2.895795 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4.723657 5.307740 2.896519 4.350428 5.329649 0.000000 4.749107 2.124033 7.004291 4.256571 4.981956 3.525335 5.443275 4.056349 4.687334 2.162431 2.554224 1.110154 6.213761 4.311241 2.187673 6.030258 2.862873 7.510375 2.887993 4.733870 3.629326 5.863879 6.392262 4.556743 4.626163 5.537883 2.272260 0.000000 5.447882 2.682473 7.559057 6.668684 4.807016 2.186463 4.258142 4.113412 3.535247 2.756432 3.582980 3.337420 6.052792 1.102600 4.486176 6.410945 5.617808 7.037123 6.466431 5.289073 2.429611 3.967289 5.236983 3.678408 4.347928 3.757781 4.344486 4.027011 0.000000 5.804200 4.053812 7.605479 6.986548 4.491979 2.199862 3.430469 4.349375 2.785671 3.501134 4.286837 4.436559 5.677427 1.106539 5.226476 6.420265 6.168567 6.380447 7.274223 5.076249 2.489135 2.995862 4.177444 3.863082 3.790834 2.553999 5.282655 5.306101 1.793621 0.000000 4.268723 4.001213 6.124395 7.028841 3.534829 2.227340 3.011589 2.942777 2.954410 2.840185 3.100341 4.061006 4.557603 1.104685 5.197104 4.996329 5.934209 5.449601 6.749726 4.300740 3.085509 2.450152 4.014651 2.237482 3.953730 3.322397 4.027727 4.639537 1.785486 1.786499 0.000000 6.727868 2.686364 8.844408 2.786713 6.222240 4.200113 6.317623 5.830763 5.100438 3.507333 4.435140 2.177168 7.624689 5.330415 1.113701 7.796072 2.174111 8.765121 2.793958 5.698709 3.659347 6.948376 7.029751 6.419487 4.674657 5.668227 4.459533 2.520503 5.102461 6.008384 6.051832 0.000000 6.242990 2.721660 8.267879 2.599584 5.146150 2.925815 4.924133 5.094366 3.553063 2.808122 3.963603 2.184501 6.630413 4.249548 1.106193 7.116378 2.164323 7.631401 3.513417 4.674416 2.254177 5.597211 5.527672 5.632960 3.091427 3.989544 4.409943 3.098180 4.317669 4.741735 5.062576 1.785249 0.000000 4.714183 4.209283 6.415195 2.034782 3.864035 3.561160 4.322786 3.999808 3.597595 2.819475 3.109172 2.845555 5.091727 5.047703 2.175728 5.406697 1.103656 6.119871 2.174485 3.005351 3.669767 5.247736 4.824205 4.929656 2.822142 4.478437 3.317857 3.183769 5.415631 5.746993 5.411449 3.086501 2.522253 0.000000 4.515045 8.336857 4.127852 7.945881 2.933076 5.671377 3.027107 4.243856 4.457323 6.034087 5.509899 7.462802 2.149067 6.082830 7.796748 3.516226 7.372341 1.095486 8.119581 3.389520 6.550015 3.260041 2.430495 4.433067 4.652447 4.842261 6.247600 7.905108 7.121814 6.214356 5.575878 8.908602 7.604928 6.284816 0.000000 4.073627 9.082160 2.778586 8.821690 3.573764 6.702464 4.282150 4.433357 5.766835 6.707808 5.834442 8.113392 2.125518 7.019834 8.616232 2.723312 8.077345 1.096109 8.508913 4.050152 7.696366 4.385024 4.042399 4.623153 5.967608 6.353916 6.317994 8.319212 7.948170 7.348931 6.308966 9.696951 8.643970 7.006975 1.876831 0.000000 6.751237 0.991207 9.061700 4.966158 6.454279 3.767984 6.352919 5.706550 5.173163 3.276455 4.338954 2.032549 7.866809 4.223129 2.580510 7.972856 4.050886 9.054752 4.580890 6.327766 3.243052 6.622629 7.261543 5.902312 5.250235 5.611319 4.479818 2.447460 3.563437 4.911245 4.978782 2.352246 2.884920 4.595102 9.231596 9.983269 0.000000 4.753361 4.326911 6.571037 3.447308 5.161602 4.930478 6.031983 4.570542 5.519736 3.544167 3.358028 2.972581 6.134226 6.071289 2.913202 5.804650 2.200120 7.371817 1.105362 4.502897 5.126659 6.737622 6.762075 5.463610 5.055998 6.505475 2.727002 2.355234 6.083527 7.028637 6.261307 3.229971 3.923999 2.518443 7.852184 8.060903 4.492579 0.000000 6.487445 4.633033 8.297087 2.838857 6.563262 5.750729 7.194243 6.130650 6.377136 4.581045 4.821260 3.547599 7.665166 6.983855 2.821895 7.498066 2.196101 8.839819 1.108275 5.809903 5.603284 7.963379 7.846862 6.984256 5.763788 7.208001 4.354384 3.127704 6.884691 7.836754 7.405687 2.570338 3.788413 3.102762 9.189250 9.595774 4.438250 1.789116 0.000000 5.786384 5.599942 7.235956 2.666219 5.795505 5.862312 6.626869 5.641796 6.086796 4.732003 4.649437 4.233296 6.688864 7.223398 3.529484 6.539518 2.176570 7.753987 1.103524 4.875687 5.935620 7.519252 7.119896 6.656812 5.333580 7.001227 4.221505 3.918694 7.382406 8.056226 7.492713 3.777199 4.320886 2.526178 8.124961 8.431697 5.671488 1.786231 1.794511 0.000000 7.493894 5.112259 9.194056 0.991961 6.685023 5.566960 6.885202 6.784622 5.794350 5.009738 5.662607 4.197650 7.932508 7.017140 2.709422 8.245167 2.027629 8.880544 2.654035 5.813221 5.112377 7.795768 7.269042 7.631921 4.924738 6.344026 5.680905 4.474941 7.118700 7.576426 7.670944 2.604712 2.923566 2.869092 8.924435 9.774557 4.931147 3.701763 2.598499 2.895523 0.000000 0.5151562 0.2266332 0.2006107 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= 229 229 230 230 230 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11368 LenP2D= 36727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 230 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -884.041789594063 -884.195714191449 -0.153924597386 -884.326276579431 -0.130562387983 -883.344922316290 0.981354263141 -884.389093531180 -1.044171214889 -884.483414851227 -0.094321320048 -884.489842674025 -0.006427822798 -884.490704992858 -0.000862318833 -884.490770942592 -0.000065949734 -884.490779307324 -0.000008364732 -884.490843304016 -0.000063996692 -884.490843359370 -0.000000055354 -884.490843619963 -0.000000260593 -884.490843790158 -0.000000170196 -884.490843838654 -0.000000048496 -884.490843840140 -0.000000001485 -884.490843840213 -0.000000000074 -884.490843840262 -0.000000000049 -884.490843840243 0.000000000019 -884.490843840 19 8.811202565323e+02 -5.153333570841e+03 1.843470569010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20223364e+00 6.74465825e-01 -7.04945687e-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 39 40 41 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010552214 -0.001839715 0.008459918 0.003105049 0.023670525 0.004558920 -0.060782548 -0.039598249 0.013041438 -0.006430124 -0.007774376 -0.030170403 0.000857918 0.002378430 -0.002180987 0.014415893 0.004006278 -0.007659471 -0.002724205 0.001391663 -0.008822565 -0.003100182 0.000439204 0.001086710 0.003456082 0.004118072 -0.011089908 0.018245386 -0.002236338 0.005024465 -0.010396291 -0.000183381 0.007119561 0.000656504 -0.002730813 0.003753162 0.014956068 -0.000745524 0.020303072 0.001525002 0.005527508 0.006129954 -0.007912295 0.001935572 -0.004361317 0.033515562 0.025907429 -0.014844740 -0.001879721 0.004105071 0.002679164 -0.020344042 -0.000561996 -0.018288596 -0.009121810 -0.006233408 0.004731439 -0.002242522 0.005959243 0.005570512 -0.012422575 -0.004802192 0.004311577 -0.000797363 -0.001227654 0.001145498 0.001526013 -0.000464582 -0.000331394 0.001071248 -0.006111519 -0.008178501 -0.000872501 -0.000187366 -0.000413959 -0.000291460 0.000647209 0.001082305 0.003434198 -0.003116973 0.002876696 -0.005219220 -0.003854804 -0.004871490 0.002485137 0.000021054 0.002233270 -0.000877977 0.005953909 -0.004933578 -0.001902889 0.002751446 0.000914603 0.003576559 -0.004035378 0.003358216 -0.003646187 -0.000932896 0.002756398 0.008484669 0.001199846 0.007716209 0.005668385 0.005098746 -0.007379648 -0.005590952 -0.004195945 0.005410180 0.011532052 -0.002458853 0.003300704 -0.002295849 0.001536584 0.006146264 0.008973978 0.001960115 -0.000019659 -0.002553603 -0.002207066 -0.002022536 0.013366398 -0.003108875 0.001858521 0.060782548 0.010465198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.510447413235 -884.510464487830 -0.000017074595 -884.510464171097 0.000000316733 -884.510464636200 -0.000000465103 -884.510464662829 -0.000000026629 -884.510464682855 -0.000000020026 -884.510464683661 -0.000000000807 -884.510464683670 -0.000000000008 -884.510464683718 -0.000000000048 -884.510464684 9 8.801686388692e+02 -5.094658502747e+03 1.814598427639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85916 0.95708 0.91649 1.04959 1.14284 1.19718 0.24856 0.34806 0.39322 1.13237 0.85943 0.94393 0.93207 1.02137 1.09567 1.31333 0.25050 0.40067 0.50685 1.13254 0.85913 0.98057 0.84772 1.08399 1.03750 1.25033 0.28350 0.31569 0.40871 1.13238 0.85945 0.94784 0.91545 1.01752 1.31705 1.09410 0.23576 0.51577 0.40051 1.17428 0.81396 0.72518 0.60414 0.87617 0.90469 0.86116 0.03854 0.13484 0.05085 1.17430 0.81404 0.71683 0.65445 0.92042 0.84994 0.85434 0.10367 0.04743 0.03997 1.17428 0.81420 0.72201 0.64848 0.87821 0.87391 0.91188 0.10338 0.13650 0.17022 1.17445 0.81390 0.74481 0.59793 0.85480 0.82878 0.86573 0.08648 0.10135 0.03327 1.17431 0.81415 0.72150 0.66123 0.85291 0.92284 0.87260 0.07519 0.20943 0.15228 1.17444 0.81392 0.75454 0.38500 0.90137 0.84110 0.81754 -0.14970 -0.06307 -0.07777 1.17437 0.81395 0.74512 0.60499 0.88921 0.87291 0.85044 0.10856 0.21286 0.24579 1.17446 0.81396 0.73876 0.65710 0.85980 0.78033 0.89954 0.13261 0.07179 0.18782 1.17442 0.81393 0.75641 0.39539 0.90517 0.80076 0.87447 -0.14056 0.14625 -0.03226 1.17425 0.81427 0.72331 0.71581 0.92076 0.86712 0.91585 0.23622 0.16821 0.21917 1.17432 0.81414 0.72804 0.62421 0.87323 0.88870 0.89804 0.17255 0.14113 0.13937 1.17463 0.81386 0.79988 0.27847 0.79832 0.79348 0.85336 0.09662 0.13428 0.17681 1.17448 0.81410 0.74471 0.52947 0.88723 0.86933 0.77154 0.17010 0.03350 0.06432 1.17442 0.81410 0.75100 0.68066 0.93922 0.77615 0.89583 0.20304 0.24263 0.21335 1.17425 0.81435 0.72653 0.68509 0.91578 0.89541 0.90262 0.21457 0.18425 0.19884 0.50883 0.23966 0.51637 0.26363 0.51279 0.26740 0.51372 0.28248 0.51369 0.23951 0.51345 0.27650 0.51402 0.27437 0.51027 0.23312 0.51846 0.25719 0.50792 0.22611 0.51129 0.27616 0.51475 0.27682 0.51175 0.31085 0.51026 0.24806 0.51879 0.25124 0.51191 0.26002 0.50718 0.23542 0.48927 0.17201 0.50960 0.26551 0.50928 0.29111 0.50784 0.24462 0.49081 0.18435 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.244654 -0.456205 -0.199674 -0.435836 -0.183812 -0.175398 -0.433057 -0.101505 -0.456460 0.602618 -0.518196 -0.316165 0.306020 -0.754966 -0.453726 0.080279 -0.058788 -0.690386 -0.711674 0.251504 0.220001 0.219810 0.203797 0.246800 0.210054 0.211602 0.256612 0.224352 0.265971 0.212557 0.208423 0.177393 0.241678 0.229965 0.228072 0.257401 0.338724 0.224886 0.199609 0.247540 0.324837 0.00000 2.01134889e+00 8.23551496e-01 -7.15086569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1123 2.0933 -1.8176 5.8156 -111.5524 -119.3953 -120.5075 -16.7132 18.2559 -4.1529 5.5994 -2.2436 -3.3558 -16.7132 18.2559 -4.1529 142.1850 1.8954 20.7175 11.5733 23.7487 -14.9134 -23.9467 15.3126 2.4079 -27.1327 -4487.3110 -1831.1594 -1049.8421 -255.2856 176.8620 -1.9470 -4.6131 -22.7369 -28.9759 -1163.9359 -982.4152 -510.9460 58.8792 -20.0606 21.2773 0 -884.5104647 6.011E-9 2.565E-5 4.1629839,-1.6680544,-2.4949295,-12.4258341,13.5728028,-3.0875997 C01 [X(C15H22O4)] 2.0113489 0.8235515 -0.7150866 @ 0.000047098 0.000041590 -0.000028289 0.000013591 -0.000018279 0.000013388 -0.000002950 -0.000020587 0.000023131 0.000009156 0.000010479 0.000042460 0.000001551 -0.000053720 -0.000024370 -0.000002484 -0.000008195 0.000004199 0.000008450 0.000008426 0.000023002 0.000009603 -0.000081589 0.000096239 -0.000028208 -0.000017603 0.000001852 0.000015025 -0.000011628 -0.000001786 -0.000046569 0.000025933 0.000004385 -0.000046149 0.000023890 -0.000044097 0.000032222 0.000017809 0.000049992 0.000022532 0.000015278 -0.000025750 0.000058629 0.000017950 0.000020401 -0.000008978 0.000093186 -0.000008256 -0.000030604 -0.000003219 0.000002755 -0.000062410 -0.000006656 -0.000060371 0.000008721 -0.000027212 0.000018397 -0.000008430 0.000002414 -0.000009085 0.000004038 -0.000000576 -0.000019398 -0.000011386 0.000000572 0.000000425 0.000004147 -0.000016239 -0.000008085 -0.000005685 0.000041999 -0.000033039 0.000008529 -0.000004757 0.000003859 -0.000011323 -0.000002514 -0.000005689 0.000007691 -0.000005090 -0.000026897 0.000016903 -0.000003503 -0.000008909 0.000000759 0.000000667 -0.000015490 -0.000003608 -0.000010611 -0.000008318 0.000005541 0.000005769 -0.000011214 -0.000020161 0.000010984 -0.000009354 -0.000004493 -0.000012198 -0.000016114 -0.000006189 -0.000010765 -0.000013534 0.000018353 -0.000012928 0.000034598 0.000016685 -0.000006481 0.000052485 0.000016557 0.000024738 -0.000018550 0.000015790 0.000005945 0.000001152 -0.000009080 0.000000910 -0.000003043 -0.000003573 0.000008224 0.000010161 -0.000029290 -0.000022413 -0.000003240 244.15809999999988 AuxInfo=1/0/N:14,19,18,9,7,15,11,6,17,13,5,10,12,8,16,4,2,3,1/CRV:3.3,7.3,10.3,12.3,15.3,18.1/rA:41OOO1OCCCCCC3C3CC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s6s7;s6;s8s10;s2s10;s5;s6;s12;s1s3s13;s4s15;s13;s17;s5;s6;s7;s7;s8;s9;s9;s11;s12;s14;s14;s14;s15;s15;s17;s18;s18;s2;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000286756 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:14,19,18,9,7,15,11,6,17,13,5,10,12,8,16,4,2,3,1/CRV:3.3,7.3,10.3,12.3,15.3,18.1/rA:41OOO1OCCCCCC3C3CC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s6s7;s6;s8s10;s2s10;s5;s6;s12;s1s3s13;s4s15;s13;s17;s5;s6;s7;s7;s8;s9;s9;s11;s12;s14;s14;s14;s15;s15;s17;s18;s18;s2;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6641.inp" -scrdir="/scratch/" chk=000286756-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 000286756 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000266 0.000068 0.097544 0.023441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.105168e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1515.3809688143 234 544 234 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 244.15809999999988 AuxInfo=1/0/N:14,19,18,9,7,15,11,6,17,13,5,10,12,8,16,4,2,3,1/CRV:3.3,7.3,10.3,12.3,15.3,18.1/rA:41OOO1OCCCCCC3C3CC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s6s7;s6;s8s10;s2s10;s5;s6;s12;s1s3s13;s4s15;s13;s17;s5;s6;s7;s7;s8;s9;s9;s11;s12;s14;s14;s14;s15;s15;s17;s18;s18;s2;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.922865 0.000000 2.335078 8.231614 0.000000 6.736488 4.951830 8.365392 0.000000 2.420696 5.572523 3.650582 5.783687 0.000000 4.567732 2.875220 6.577678 4.925560 3.250893 0.000000 3.795108 5.449816 5.000777 5.993351 1.537933 2.669698 0.000000 1.504613 4.806025 3.559014 6.008587 1.554386 3.098190 2.578310 0.000000 4.604479 4.348724 6.207575 4.980789 2.571902 1.561868 1.550372 3.193823 0.000000 3.760417 2.409928 5.978818 4.423072 3.189759 1.537013 3.344992 2.534731 2.625505 0.000000 2.456791 3.511786 4.733886 5.011465 2.591811 2.574971 3.328481 1.504045 3.227549 1.361034 0.000000 4.906668 1.483830 7.164196 3.886836 4.607464 2.600711 4.782399 3.910478 3.811135 1.525328 2.481428 0.000000 2.372397 6.976583 2.491976 7.011913 1.519849 4.717719 2.628631 2.379791 3.976209 4.591346 3.730571 5.989307 0.000000 4.939335 3.283395 6.910066 6.436037 3.933070 1.555661 3.211636 3.503281 2.595276 2.537821 3.273525 3.536278 5.178252 0.000000 5.807561 2.483159 7.892440 2.475605 5.131155 3.252516 5.221676 4.838348 4.046459 2.569229 3.523791 1.554036 6.550750 4.528505 0.000000 1.423450 7.117878 1.242667 7.399720 2.439720 5.344036 3.819291 2.375851 4.978091 4.815249 3.636004 6.074975 1.506768 5.724558 6.806294 0.000000 5.498956 3.895284 7.319725 1.481215 4.866259 4.007722 5.255324 4.796164 4.342793 3.170093 3.655567 2.618413 6.125844 5.448182 1.546522 6.335474 0.000000 3.650914 8.154696 3.035626 7.921145 2.610120 5.683411 3.210414 3.682035 4.684802 5.787490 5.040698 7.210673 1.354565 6.073604 7.669216 2.505778 7.197028 0.000000 5.545333 4.538827 7.286236 2.486005 5.548640 5.114194 6.262558 5.214324 5.576478 3.927475 4.019215 3.219799 6.606735 6.414645 2.587675 6.475780 1.538692 7.760637 0.000000 2.809705 5.544886 3.997591 4.882837 1.111910 3.446305 2.164255 2.159677 2.714992 3.183934 2.676093 4.384434 2.138514 4.485294 4.614339 2.884961 4.073731 3.126388 4.751847 0.000000 5.582740 2.521705 7.617845 4.591478 4.232041 1.107346 3.552347 4.148814 2.143708 2.130646 3.410331 2.548462 5.729441 2.134624 2.852569 6.385550 3.875568 6.650850 5.123626 4.254935 0.000000 3.984601 5.667359 5.143736 6.944898 2.176732 2.940453 1.107769 2.780131 2.201613 3.738719 3.688359 5.222626 2.934193 2.902002 5.890903 4.013195 6.114340 3.412005 7.073915 3.082565 3.878994 0.000000 4.539421 6.398064 5.330701 6.333131 2.170442 3.578320 1.107803 3.519603 2.165503 4.334223 4.329897 5.699660 2.839446 4.161307 5.929454 4.257732 5.812080 2.964544 6.882228 2.563527 4.302163 1.773426 0.000000 2.099184 4.944763 3.922308 6.884871 2.186408 3.193144 2.720439 1.109989 3.427004 2.942723 2.169014 4.353717 2.791324 3.074953 5.462646 2.829344 5.662553 3.920461 6.139434 3.070152 4.286353 2.460425 3.710734 0.000000 4.844775 4.549632 6.372810 4.054960 2.799692 2.186009 2.175473 3.588547 1.109447 2.838976 3.435861 3.772812 4.193848 3.537114 3.608541 5.180603 3.617502 4.891404 4.936148 2.482905 2.466485 3.103291 2.490388 4.105166 0.000000 5.617977 4.837261 7.112339 5.576522 3.503053 2.160165 2.163341 4.193082 1.108595 3.526885 4.268005 4.565207 4.771927 2.812462 4.695331 5.899725 5.134006 5.268327 6.476380 3.709144 2.374182 2.526968 2.422194 4.250473 1.775348 0.000000 2.511190 3.801331 4.755678 5.131736 3.395952 3.565664 4.352986 2.206399 4.277411 2.139724 1.098155 2.676256 4.297093 4.223881 3.714977 3.841564 3.687242 5.647301 3.610619 3.324686 4.269278 4.723656 5.307739 2.896519 4.350427 5.329649 0.000000 4.749107 2.124034 7.004292 4.256571 4.981957 3.525335 5.443276 4.056350 4.687335 2.162432 2.554225 1.110154 6.213762 4.311241 2.187673 6.030259 2.862873 7.510376 2.887993 4.733871 3.629326 5.863879 6.392263 4.556743 4.626163 5.537884 2.272260 0.000000 5.447882 2.682472 7.559058 6.668683 4.807016 2.186462 4.258141 4.113411 3.535247 2.756431 3.582979 3.337419 6.052793 1.102600 4.486175 6.410945 5.617807 7.037123 6.466430 5.289073 2.429611 3.967289 5.236983 3.678408 4.347927 3.757781 4.344486 4.027011 0.000000 5.804200 4.053812 7.605479 6.986548 4.491979 2.199863 3.430469 4.349375 2.785672 3.501134 4.286836 4.436560 5.677428 1.106539 5.226477 6.420265 6.168567 6.380448 7.274223 5.076250 2.489136 2.995863 4.177444 3.863082 3.790834 2.553999 5.282655 5.306101 1.793621 0.000000 4.268723 4.001212 6.124395 7.028840 3.534829 2.227340 3.011589 2.942777 2.954409 2.840184 3.100340 4.061005 4.557604 1.104685 5.197103 4.996328 5.934208 5.449601 6.749726 4.300740 3.085509 2.450152 4.014650 2.237482 3.953730 3.322397 4.027726 4.639537 1.785485 1.786499 0.000000 6.727867 2.686364 8.844408 2.786713 6.222239 4.200113 6.317623 5.830762 5.100438 3.507332 4.435140 2.177167 7.624689 5.330415 1.113701 7.796071 2.174110 8.765121 2.793957 5.698709 3.659346 6.948376 7.029751 6.419486 4.674657 5.668228 4.459532 2.520502 5.102461 6.008385 6.051831 0.000000 6.242990 2.721660 8.267879 2.599584 5.146150 2.925815 4.924133 5.094366 3.553063 2.808121 3.963603 2.184502 6.630414 4.249548 1.106193 7.116378 2.164324 7.631401 3.513417 4.674417 2.254176 5.597211 5.527672 5.632960 3.091427 3.989544 4.409942 3.098181 4.317668 4.741735 5.062575 1.785249 0.000000 4.714182 4.209283 6.415196 2.034781 3.864035 3.561160 4.322786 3.999808 3.597595 2.819474 3.109172 2.845555 5.091728 5.047703 2.175727 5.406696 1.103655 6.119872 2.174485 3.005351 3.669766 5.247736 4.824205 4.929656 2.822141 4.478438 3.317856 3.183769 5.415630 5.746994 5.411448 3.086500 2.522253 0.000000 4.515044 8.336856 4.127853 7.945880 2.933076 5.671377 3.027106 4.243856 4.457323 6.034087 5.509898 7.462802 2.149067 6.082830 7.796748 3.516226 7.372341 1.095485 8.119581 3.389520 6.550014 3.260040 2.430494 4.433067 4.652447 4.842261 6.247599 7.905109 7.121813 6.214356 5.575878 8.908602 7.604928 6.284816 0.000000 4.073627 9.082161 2.778586 8.821690 3.573765 6.702465 4.282150 4.433357 5.766835 6.707808 5.834442 8.113393 2.125518 7.019834 8.616232 2.723312 8.077344 1.096109 8.508913 4.050152 7.696367 4.385024 4.042400 4.623154 5.967609 6.353917 6.317994 8.319213 7.948171 7.348932 6.308967 9.696951 8.643970 7.006976 1.876831 0.000000 6.751237 0.991207 9.061701 4.966158 6.454279 3.767983 6.352919 5.706550 5.173163 3.276455 4.338954 2.032549 7.866810 4.223130 2.580510 7.972856 4.050886 9.054753 4.580890 6.327767 3.243052 6.622629 7.261542 5.902312 5.250234 5.611319 4.479818 2.447460 3.563437 4.911245 4.978782 2.352246 2.884919 4.595102 9.231596 9.983269 0.000000 4.753361 4.326912 6.571037 3.447308 5.161602 4.930478 6.031983 4.570543 5.519737 3.544168 3.358029 2.972582 6.134227 6.071289 2.913202 5.804650 2.200120 7.371818 1.105363 4.502897 5.126659 6.737622 6.762075 5.463610 5.055998 6.505476 2.727003 2.355234 6.083527 7.028637 6.261307 3.229971 3.924000 2.518443 7.852184 8.060904 4.492579 0.000000 6.487445 4.633034 8.297087 2.838857 6.563261 5.750729 7.194243 6.130650 6.377136 4.581045 4.821260 3.547599 7.665166 6.983855 2.821895 7.498065 2.196102 8.839820 1.108275 5.809903 5.603284 7.963379 7.846862 6.984256 5.763788 7.208002 4.354384 3.127704 6.884691 7.836755 7.405686 2.570338 3.788413 3.102762 9.189250 9.595775 4.438251 1.789116 0.000000 5.786384 5.599942 7.235957 2.666219 5.795505 5.862311 6.626869 5.641796 6.086796 4.732003 4.649437 4.233295 6.688865 7.223398 3.529484 6.539518 2.176570 7.753988 1.103523 4.875687 5.935620 7.519252 7.119896 6.656811 5.333580 7.001227 4.221505 3.918694 7.382406 8.056226 7.492713 3.777198 4.320886 2.526178 8.124962 8.431698 5.671488 1.786231 1.794510 0.000000 7.493894 5.112260 9.194057 0.991961 6.685023 5.566961 6.885202 6.784623 5.794351 5.009738 5.662607 4.197650 7.932509 7.017140 2.709422 8.245166 2.027629 8.880545 2.654034 5.813221 5.112377 7.795769 7.269043 7.631921 4.924738 6.344027 5.680905 4.474941 7.118700 7.576427 7.670944 2.604712 2.923567 2.869092 8.924435 9.774558 4.931147 3.701763 2.598499 2.895523 0.000000 C15H22O4 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 0 244.15809999999988 AuxInfo=1/0/N:14,19,18,9,7,15,11,6,17,13,5,10,12,8,16,4,2,3,1/CRV:3.3,7.3,10.3,12.3,15.3,18.1/rA:41OOO1OCCCCCC3C3CC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s6s7;s6;s8s10;s2s10;s5;s6;s12;s1s3s13;s4s15;s13;s17;s5;s6;s7;s7;s8;s9;s9;s11;s12;s14;s14;s14;s15;s15;s17;s18;s18;s2;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5151562 0.2266332 0.2006107 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= 12561 NPrTT= 63300 LenC2= 11368 LenP2D= 36727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -884.081326309453 -884.221093857297 -0.139767547844 -884.295083904587 -0.073990047290 -883.564380164793 0.730703739794 -884.445519810013 -0.881139645221 -884.483315179579 -0.037795369566 -884.509487201902 -0.026172022323 -884.510500817422 -0.001013615520 -884.510555739034 -0.000054921612 -884.510570931932 -0.000015192898 -884.510497373903 0.000073558029 -884.510497731611 -0.000000357708 -884.510497905619 -0.000000174009 -884.510498182090 -0.000000276471 -884.510498228262 -0.000000046171 -884.510498232310 -0.000000004048 -884.510498232476 -0.000000000166 -884.510498232518 -0.000000000042 -884.510498232520 -0.000000000002 -884.510498233 19 8.801685401632e+02 -5.094658323183e+03 1.814598315973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502040. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.61D+02 6.10D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 8.68D+01 1.94D+00. 123 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.44D-01 4.32D-02. 123 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 9.43D-05 1.12D-03. 66 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.19D-08 1.16D-05. 4 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.34D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 6.69D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 564 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.999 -13.729 154.849 10.200 9.910 147.814 339.804 -36.232 253.823 16.416 28.913 270.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3823.900S 2018-04-16T05:32:46.000+02:00 -18.80230 -18.76957 -18.76283 -18.75936 -10.02562 -9.97303 -9.96701 -9.96073 -9.93754 -9.93061 -9.92071 -9.92065 -9.91370 -9.91189 -9.91176 -9.91143 -9.90579 -9.89779 -9.88499 -1.00139 -0.93818 -0.93645 -0.92964 -0.77989 -0.75521 -0.72532 -0.70852 -0.69866 -0.66243 -0.63788 -0.62397 -0.59312 -0.58005 -0.55903 -0.54219 -0.52206 -0.49689 -0.47222 -0.46331 -0.45484 -0.44249 -0.43867 -0.43455 -0.41846 -0.41394 -0.39909 -0.39357 -0.38615 -0.38160 -0.37318 -0.37131 -0.36790 -0.36082 -0.35426 -0.34607 -0.33653 -0.33000 -0.32534 -0.32246 -0.31870 -0.30858 -0.29921 -0.29344 -0.28253 -0.28169 -0.27520 -0.25409 -0.25030 -0.23686 -0.22603 -0.22470 -0.21699 -0.09155 -0.04311 0.01314 0.03145 0.03401 0.04358 0.06662 0.07144 0.07916 0.08174 0.08803 0.10148 0.10412 0.10688 0.11227 0.11861 0.12100 0.13085 0.13614 0.13835 0.13898 0.14628 0.15477 0.15727 0.16247 0.16390 0.17203 0.17808 0.18644 0.18995 0.19525 0.19870 0.20116 0.20662 0.20955 0.21438 0.22136 0.22991 0.24158 0.24870 0.25060 0.25475 0.26251 0.26740 0.27364 0.28182 0.28971 0.30138 0.30578 0.30734 0.32039 0.32184 0.33193 0.33646 0.34376 0.34949 0.35304 0.36514 0.36579 0.37777 0.38659 0.39294 0.40042 0.40691 0.41325 0.41730 0.42860 0.43018 0.44316 0.45639 0.46170 0.46768 0.47278 0.48410 0.49794 0.51174 0.52029 0.53269 0.54302 0.55576 0.57047 0.57847 0.58828 0.61331 0.61817 0.62464 0.64575 0.67482 0.68144 0.69727 0.72182 0.73154 0.76457 0.78656 0.79719 0.80480 0.81104 0.83022 0.83928 0.84816 0.86533 0.87276 0.89722 0.90651 0.90972 0.92495 0.93888 0.94562 0.95321 0.95773 0.99701 1.00329 1.01185 1.02485 1.04392 1.05649 1.06177 1.08332 1.08659 1.10119 1.11384 1.12497 1.12541 1.15076 1.15404 1.16706 1.19241 1.20710 1.23114 1.23652 1.26267 1.26985 1.31156 1.31585 1.36980 1.40157 1.42644 1.48367 1.51009 1.66709 1.67087 1.74464 1.79191 22.34555 22.42852 22.48196 22.52271 22.55742 22.56916 22.59420 22.62790 22.63770 22.64585 22.66464 22.68032 22.70109 22.70643 22.75698 41.49479 41.52041 41.52450 41.56259 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.244650 -0.456203 -0.199664 -0.435856 -0.183936 -0.175200 -0.433074 -0.101275 -0.456335 0.602350 -0.518295 -0.316192 0.306078 -0.755048 -0.453664 0.080263 -0.058814 -0.690420 -0.711578 0.251501 0.219974 0.219801 0.203801 0.246746 0.210056 0.211592 0.256631 0.224367 0.265989 0.212580 0.208437 0.177374 0.241674 0.229979 0.228088 0.257400 0.338719 0.224873 0.199581 0.247514 0.324836 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C C C C C C C C C -0.244650 -0.117483 -0.199664 -0.111019 0.067564 0.044774 -0.009472 0.145471 -0.034687 0.602350 -0.261664 -0.091825 0.306078 -0.068042 -0.034616 0.080263 0.171165 -0.204933 -0.039610 0.00000 -1.94490226e+00 8.96361333e-01 8.05611810e-01 2.10998954e+02 -1.37285097e+01 1.54848892e+02 1.02000443e+01 9.90955436e+00 1.47814384e+02 -8.6215 -0.0007 -0.0006 -0.0001 8.0841 11.3289 26.4971 33.7422 40.1905 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9804 33.6955 40.0363 66.5684 81.8683 110.0459 143.8648 148.0377 174.9854 190.9218 212.5575 223.9446 231.7574 249.4539 251.1532 268.8642 276.4917 292.3272 307.0081 327.7011 333.5707 344.0505 371.3042 407.1575 422.3493 444.6876 474.7274 502.5875 515.8819 563.5894 604.1434 606.3503 632.7304 658.0820 682.4693 738.0952 781.2884 785.3780 815.1573 822.0167 830.5439 869.0235 886.9636 893.8509 918.3841 933.1016 952.7048 956.9446 978.1061 988.8003 1002.1767 1022.0938 1028.6955 1029.9835 1035.8187 1068.6517 1099.7437 1107.0424 1110.3025 1137.0379 1145.1359 1157.5457 1178.1402 1183.2827 1208.7309 1216.3849 1240.3112 1245.8469 1252.0015 1274.2355 1290.0488 1294.2019 1306.8284 1318.4758 1328.3215 1333.7600 1342.3496 1349.8618 1353.7327 1370.6273 1373.1968 1387.8965 1390.2451 1394.1752 1418.7789 1456.2927 1458.5787 1466.8167 1466.9539 1473.0990 1475.6705 1490.3406 1676.7339 1681.0708 1691.5881 2940.9745 2943.1684 2964.3264 2966.7969 2970.1444 2972.0869 2979.0699 2982.9104 2999.2052 3020.8537 3038.0316 3038.7575 3049.0381 3069.4040 3070.1321 3092.4357 3098.0265 3098.3349 3113.5370 3206.1294 3544.1872 3553.3755 3.6400 4.6493 4.4035 4.2444 3.9445 4.2234 3.1470 5.1786 4.7173 2.8346 2.3035 1.4111 1.2961 2.4630 1.8383 1.6969 1.8974 3.0774 1.5002 2.7485 3.2099 3.1058 2.5339 3.0873 3.3086 3.3451 3.1031 3.4563 3.9599 3.2749 2.3474 3.0511 3.3149 3.0801 3.3564 3.3068 2.4206 2.4465 2.6507 2.3263 1.8870 1.8905 1.8144 2.0216 2.4402 3.4118 3.3547 3.6341 1.3785 1.7416 1.9560 2.1656 1.8396 1.9386 3.8730 2.1684 2.2995 2.1142 2.3573 2.1225 2.1577 1.7406 1.4882 1.3831 1.2066 1.2715 1.9903 1.3631 1.3600 1.2131 1.3209 1.2742 1.3519 1.3430 1.3450 1.6132 1.4363 1.4831 1.6362 1.2267 1.3277 1.4279 1.2367 1.3879 1.1733 1.0846 1.0797 1.0856 1.0550 1.0530 1.0485 1.0575 7.4132 7.4250 11.2066 1.0673 1.0806 1.0610 1.0781 1.0824 1.0445 1.0446 1.0554 1.0830 1.0995 1.1019 1.0872 1.0933 1.0987 1.0957 1.0988 1.0619 1.0990 1.0906 1.1153 1.0659 1.0660 0.0014 0.0031 0.0042 0.0111 0.0156 0.0301 0.0384 0.0669 0.0851 0.0609 0.0613 0.0417 0.0410 0.0903 0.0683 0.0723 0.0855 0.1549 0.0833 0.1739 0.2104 0.2166 0.2058 0.3015 0.3477 0.3897 0.4120 0.5144 0.6209 0.6129 0.5048 0.6609 0.7819 0.7859 0.9211 1.0614 0.8706 0.8891 1.0377 0.9261 0.7669 0.8412 0.8410 0.9516 1.2126 1.7502 1.7940 1.9608 0.7770 1.0033 1.1575 1.3330 1.1470 1.2117 2.4483 1.4590 1.6386 1.5266 1.7121 1.6168 1.6671 1.3741 1.2171 1.1410 1.0387 1.1085 1.8039 1.2465 1.2561 1.1605 1.2952 1.2575 1.3603 1.3755 1.3982 1.6908 1.5249 1.5922 1.7666 1.3577 1.4750 1.6206 1.4083 1.5895 1.3915 1.3552 1.3533 1.3762 1.3376 1.3464 1.3452 1.3839 12.2796 12.3628 18.8935 5.4391 5.5150 5.4929 5.5907 5.6260 5.4359 5.4620 5.5327 5.7395 5.9118 5.9921 5.9151 5.9885 6.0988 6.0850 6.1910 6.0049 6.2160 6.2291 6.7544 7.8889 7.9302 1.5490 0.3980 5.4472 0.4099 0.2650 1.5076 1.7292 3.5561 3.4649 0.5093 1.4468 6.2214 0.0485 0.0496 52.9857 62.0546 14.3268 4.4571 90.0263 34.5835 17.0302 1.6907 2.0321 3.5482 5.5994 5.4387 1.1448 0.8376 5.3309 7.7065 1.8075 16.8770 4.5994 4.6489 7.9009 6.6448 30.2587 13.8742 7.9632 25.5703 4.0600 14.1213 21.5629 41.8986 18.7010 90.1158 39.9315 16.6602 53.0150 2.6403 32.5066 6.1762 77.0042 41.2451 149.4154 16.7495 22.5187 34.7955 13.6569 52.3645 2.9272 11.4033 0.5198 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