Gaussian 09 GINC-KIMIK2071 CBGUSER 000261678 EM64L-G09RevD.01 8-Mar-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 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,10,8,9,13,14,5,6,3,4,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:1.3,2.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s3s7;s4s7;s5s6;s5;s6s11;s1s7;s2s7;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17683.inp" -scrdir="/scratch/" chk=000261678.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261678 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 13 31 14 32 4 5 8 15 6 9 16 10 11 17 10 12 18 8 9 13 14 19 20 21 22 23 24 12 25 26 27 28 29 30 1.4342 0.978 1.4341 0.9782 1.5726 1.5603 1.5256 1.1262 1.5512 1.5245 1.1274 1.5682 1.5463 1.0875 1.5898 1.5302 1.0913 1.5812 1.581 1.5412 1.5412 1.1031 1.0988 1.1028 1.0993 1.0936 1.0952 1.3483 1.069 1.0707 1.1081 1.1046 1.1078 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 4 4 4 5 5 8 3 3 3 6 6 9 3 3 3 10 10 11 4 4 4 10 10 12 8 8 8 9 9 13 3 3 3 7 7 19 4 4 4 7 7 21 5 5 5 6 6 23 5 5 12 6 6 11 1 1 1 7 7 27 2 2 2 7 7 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 31 32 5 8 15 8 15 15 6 9 16 9 16 16 10 11 17 11 17 17 10 12 18 12 18 18 9 13 14 13 14 14 7 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 12 25 25 11 26 26 7 27 28 27 28 28 7 29 30 29 30 30 110.7846 110.7851 102.1391 100.3971 110.3545 133.8615 105.177 103.8231 101.8611 100.566 110.4687 135.1775 103.5213 104.1608 104.2155 100.3718 117.0118 97.3655 117.1604 117.5987 95.1984 112.5925 115.45 98.3731 116.9099 115.4695 107.6402 110.0952 109.1797 109.1667 110.1304 110.5791 100.6051 113.3411 113.0248 110.994 112.4481 106.5374 100.5661 113.4351 112.8785 111.0578 112.4531 106.5609 93.7219 114.4269 113.2263 114.5171 113.2172 107.4968 107.4576 122.328 130.1629 108.6512 121.858 129.4724 112.3915 102.2506 108.8758 111.7808 111.9103 109.1671 112.4296 102.2357 108.8538 111.8066 111.8767 109.1748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 31 31 31 32 32 32 5 5 5 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 9 9 9 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 11 11 11 17 17 17 3 3 10 10 17 17 4 4 4 12 12 12 18 18 18 4 4 10 10 18 18 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 9 9 9 13 13 13 5 5 25 25 1 1 1 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 7 27 28 7 29 30 6 9 16 6 9 16 6 9 16 10 11 17 10 11 17 10 11 17 7 19 20 7 19 20 7 19 20 10 12 18 10 12 18 10 12 18 7 21 22 7 21 22 7 21 22 6 23 24 6 23 24 6 23 24 12 25 12 25 12 25 5 23 24 5 23 24 5 23 24 11 26 11 26 11 26 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 6 26 6 26 56.576 176.5842 -67.9921 56.0874 176.1359 -68.4478 23.4977 164.4339 -85.9777 162.9675 -56.0963 53.4921 -87.9359 53.0003 162.5887 16.8052 -83.6117 147.9302 -100.7586 158.8245 30.3664 132.0818 31.6649 -96.7932 43.0728 161.6134 -77.0385 161.2924 -80.167 41.181 -71.0898 47.4508 168.7988 -54.1527 47.1638 -177.2865 -172.651 -71.3344 64.2152 60.5567 161.8733 -62.5771 43.0511 161.6859 -76.9754 162.0177 -79.3475 41.9913 -71.4015 47.2333 168.5721 -49.074 70.0216 -166.3198 53.6359 172.7314 -63.61 179.8883 -61.0162 62.6424 67.3629 -110.2721 -38.622 143.743 -164.5631 17.8019 62.2327 -56.789 179.4861 -51.5524 -170.5741 65.701 -175.757 65.2213 -58.5036 -68.184 113.238 31.0483 -147.5297 156.2755 -22.3026 -16.9218 -137.1603 103.6029 101.9721 -18.2664 -137.5032 -136.4579 103.3035 -15.9332 -16.7708 -137.1248 103.5611 -136.2575 103.3885 -15.9255 102.1586 -18.1954 -137.5095 54.1974 -60.1181 177.0752 172.1528 57.8373 -64.9694 -66.5354 179.1491 56.3424 171.7332 57.3962 -65.4148 53.7493 -60.5877 176.6013 -66.9904 178.6726 55.8616 4.4222 -177.1425 -178.193 0.2424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6895 LenP2D= 23802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.17D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00341 0.00418 0.00519 0.00760 0.00955 0.01246 0.01300 0.01534 0.01618 0.01837 0.02153 0.02997 0.03083 0.03230 0.03430 0.03883 0.04226 0.04348 0.04478 0.04665 0.04840 0.04914 0.05035 0.05333 0.05423 0.05673 0.05696 0.05739 0.05891 0.05974 0.06150 0.06401 0.06457 0.06529 0.06770 0.06952 0.07599 0.08252 0.09075 0.10496 0.11902 0.12033 0.12182 0.12881 0.13721 0.14102 0.14320 0.14462 0.15759 0.16001 0.16034 0.16771 0.17998 0.18848 0.21121 0.22312 0.22615 0.22889 0.23777 0.24257 0.24725 0.25761 0.26964 0.28023 0.28458 0.28526 0.28552 0.29782 0.30866 0.31150 0.32813 0.32833 0.33003 0.33182 0.33379 0.33720 0.33809 0.33927 0.34261 0.34580 0.34829 0.35137 0.36952 0.37309 0.40423 0.42293 0.48620 0.51805 0.51989 RFO step: Lambda=-1.97869164D-07. 1 2 3 0.00081672 0.00000186 0.00000000 0.00000168 0.00000005 0.00000005 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 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 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 D120 D121 2.78471 1.87124 2.78444 1.87141 2.93248 3.00226 2.91524 2.09835 2.97598 2.90455 2.10268 2.96555 2.92575 2.07860 2.98994 2.90387 2.08046 3.02319 3.02249 2.92661 2.92777 2.08573 2.09362 2.08564 2.09351 2.08912 2.08432 2.58291 2.06741 2.06640 2.08397 2.10459 2.08447 2.10515 1.91488 1.92012 1.78538 1.75409 1.88136 2.34838 1.83679 1.82170 1.79848 1.76288 1.86788 2.36884 1.80071 1.82417 1.80112 1.75764 2.05003 1.71559 2.05167 2.03421 1.66517 1.94201 2.01446 1.73044 2.03343 2.02818 1.86526 1.92478 1.90307 1.90370 1.92370 1.94184 1.75173 2.00250 1.96047 1.92504 1.93604 1.88585 1.75022 2.01040 1.95228 1.92588 1.93407 1.88832 1.64471 1.99467 1.95470 1.97942 1.96582 1.91346 1.87574 2.17506 2.22388 1.88593 2.17932 2.21660 1.99658 1.81234 1.93309 1.91315 1.92631 1.87550 1.99727 1.81016 1.93382 1.91321 1.92807 1.87403 1.02482 3.10928 -1.16547 1.05740 3.14086 -1.13642 0.35067 2.83848 -1.54120 2.80134 -0.99404 0.90947 -1.58037 0.90744 2.81095 0.34065 -1.42656 2.62862 -1.72662 2.78936 0.56135 2.30508 0.53787 -1.69013 0.76239 2.82534 -1.29505 2.84115 -1.37908 0.78371 -1.18565 0.87731 3.04010 -0.90448 0.87605 -3.04731 -3.02017 -1.23965 1.12018 1.03763 2.81816 -1.10520 0.76505 2.83168 -1.28584 2.89308 -1.32347 0.84220 -1.17231 0.89432 3.05998 -0.88571 1.17497 -2.91890 0.91409 2.97477 -1.11910 3.11048 -1.11202 1.07729 1.19630 -1.81422 -0.63996 2.63270 -2.84854 0.42412 1.07496 -0.99818 3.09888 -0.89029 -2.96343 1.13363 -3.07998 1.13007 -1.05606 -1.18615 1.90313 0.55051 -2.64339 2.74384 -0.45006 -0.29296 -2.41199 1.78240 1.77409 -0.34494 -2.43374 -2.37208 1.79207 -0.29673 -0.29036 -2.41806 1.77397 -2.37111 1.78437 -0.30679 1.77534 -0.35236 -2.44351 1.07143 -0.95548 -3.01791 3.11478 1.08787 -0.97456 -1.04262 -3.06953 1.15123 3.10370 1.07907 -0.98265 1.06135 -0.96329 -3.02501 -1.05276 -3.07740 1.14406 0.05270 -3.03514 3.05846 -0.02939 -0.00014 0.00004 -0.00012 0.00004 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00005 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00004 0.00005 -0.00003 0.00001 0.00005 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 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-0.00015 0.00002 -0.00004 -0.00022 0.00017 -0.00017 0.00019 -0.00009 0.00011 -0.00012 0.00015 -0.00012 0.00011 -0.00007 0.00004 0.00003 -0.00006 -0.00001 -0.00018 -0.00003 0.00021 0.00007 -0.00024 0.00017 -0.00003 -0.00032 0.00030 -0.00017 -0.00013 0.00043 -0.00001 -0.00017 0.00007 -0.00032 -0.00005 0.00052 -0.00010 -0.00004 0.00001 0.00137 0.00119 0.00139 0.00591 0.00558 0.00579 -0.00068 -0.00070 -0.00087 -0.00046 -0.00047 -0.00065 -0.00070 -0.00071 -0.00088 0.00049 0.00045 0.00072 0.00032 0.00027 0.00054 0.00037 0.00032 0.00059 0.00049 0.00066 0.00079 0.00074 0.00090 0.00104 0.00074 0.00090 0.00104 0.00063 0.00055 0.00039 0.00083 0.00075 0.00058 0.00078 0.00070 0.00054 0.00018 0.00030 0.00037 0.00008 0.00021 0.00028 0.00020 0.00033 0.00040 -0.00008 -0.00028 -0.00006 -0.00016 -0.00036 -0.00014 -0.00032 -0.00052 -0.00030 0.00067 0.00070 0.00067 0.00070 0.00062 0.00065 -0.00031 -0.00020 -0.00032 -0.00030 -0.00019 -0.00030 0.00020 0.00031 0.00019 0.00054 -0.00048 0.00073 -0.00029 0.00042 -0.00060 -0.00032 -0.00048 -0.00067 -0.00043 -0.00059 -0.00078 -0.00041 -0.00057 -0.00076 0.00007 -0.00008 -0.00016 0.00005 -0.00011 -0.00018 0.00018 0.00003 -0.00005 -0.00085 -0.00058 -0.00056 -0.00082 -0.00054 -0.00052 -0.00092 -0.00065 -0.00062 -0.00066 -0.00032 -0.00025 -0.00079 -0.00045 -0.00038 -0.00059 -0.00025 -0.00017 -0.00088 0.00019 -0.00095 0.00012 2.78454 1.87131 2.78425 1.87146 2.93241 3.00207 2.91522 2.09840 2.97599 2.90463 2.10267 2.96553 2.92582 2.07862 2.98994 2.90391 2.08048 3.02303 3.02245 2.92670 2.92789 2.08570 2.09365 2.08562 2.09351 2.08908 2.08432 2.58288 2.06741 2.06643 2.08400 2.10457 2.08450 2.10516 1.91489 1.92014 1.78552 1.75401 1.88119 2.34854 1.83680 1.82156 1.79856 1.76267 1.86796 2.36890 1.80083 1.82407 1.80112 1.75755 2.05015 1.71565 2.05176 2.03400 1.66541 1.94196 2.01477 1.73028 2.03340 2.02789 1.86534 1.92484 1.90311 1.90354 1.92372 1.94180 1.75151 2.00267 1.96030 1.92522 1.93595 1.88596 1.75010 2.01055 1.95216 1.92599 1.93400 1.88836 1.64474 1.99461 1.95469 1.97924 1.96579 1.91367 1.87581 2.17482 2.22405 1.88590 2.17900 2.21690 1.99641 1.81221 1.93351 1.91315 1.92614 1.87557 1.99695 1.81011 1.93433 1.91310 1.92803 1.87405 1.02619 3.11047 -1.16408 1.06331 -3.13675 -1.13063 0.34999 2.83778 -1.54207 2.80087 -0.99451 0.90882 -1.58107 0.90673 2.81006 0.34114 -1.42611 2.62934 -1.72630 2.78963 0.56189 2.30545 0.53819 -1.68954 0.76288 2.82600 -1.29426 2.84189 -1.37818 0.78475 -1.18491 0.87821 3.04114 -0.90384 0.87660 -3.04692 -3.01935 -1.23890 1.12076 1.03842 2.81886 -1.10466 0.76522 2.83199 -1.28547 2.89317 -1.32326 0.84248 -1.17212 0.89465 3.06038 -0.88579 1.17469 -2.91896 0.91393 2.97441 -1.11924 3.11016 -1.11254 1.07700 1.19697 -1.81352 -0.63930 2.63340 -2.84793 0.42477 1.07464 -0.99839 3.09856 -0.89058 -2.96361 1.13333 -3.07978 1.13037 -1.05587 -1.18561 1.90266 0.55124 -2.64368 2.74426 -0.45066 -0.29328 -2.41247 1.78173 1.77367 -0.34552 -2.43452 -2.37249 1.79150 -0.29749 -0.29029 -2.41814 1.77381 -2.37107 1.78426 -0.30697 1.77553 -0.35233 -2.44356 1.07058 -0.95607 -3.01846 3.11397 1.08732 -0.97508 -1.04354 -3.07018 1.15060 3.10305 1.07875 -0.98290 1.06056 -0.96374 -3.02539 -1.05335 -3.07765 1.14389 0.05183 -3.03495 3.05750 -0.02927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000019 0.004998 0.000817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.348267e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 13 31 14 32 4 5 8 15 6 9 16 10 11 17 10 12 18 8 9 13 14 19 20 21 22 23 24 12 25 26 27 28 29 30 1.4736 0.9902 1.4735 0.9903 1.5518 1.5887 1.5427 1.1104 1.5748 1.537 1.1127 1.5693 1.5482 1.0999 1.5822 1.5367 1.1009 1.5998 1.5994 1.5487 1.5493 1.1037 1.1079 1.1037 1.1078 1.1055 1.103 1.3668 1.094 1.0935 1.1028 1.1137 1.1031 1.114 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 14 4 4 4 5 5 8 3 3 3 6 6 9 3 3 3 10 10 11 4 4 4 10 10 12 8 8 8 9 9 13 3 3 3 7 7 19 4 4 4 7 7 21 5 5 5 6 6 23 5 5 12 6 6 11 1 1 1 7 7 27 2 2 2 7 7 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 31 32 5 8 15 8 15 15 6 9 16 9 16 16 10 11 17 11 17 17 10 12 18 12 18 18 9 13 14 13 14 14 7 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 12 25 25 11 26 26 7 27 28 27 28 28 7 29 30 29 30 30 109.7143 110.0148 102.2948 100.5017 107.7938 134.552 105.2405 104.3756 103.0451 101.0054 107.0216 135.7246 103.1732 104.5174 103.1966 100.7054 117.4579 98.2958 117.5518 116.5515 95.4073 111.2688 115.42 99.147 116.5071 116.206 106.8713 110.2821 109.0377 109.0737 110.2202 111.2592 100.3668 114.7349 112.3269 110.2964 110.9269 108.0515 100.2804 115.1876 111.8574 110.3447 110.814 108.1928 94.2347 114.2861 111.996 113.4123 112.6334 109.6332 107.472 124.6219 127.4188 108.0556 124.866 127.0018 114.3957 103.8394 110.7577 109.6157 110.3694 107.4582 114.4352 103.7146 110.7996 109.6187 110.4702 107.3742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D120 31 31 31 32 32 32 5 5 5 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 9 9 9 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 11 11 11 17 17 17 3 3 10 10 17 17 4 4 4 12 12 12 18 18 18 4 4 10 10 18 18 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 9 9 9 13 13 13 5 5 25 1 1 1 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 13 13 13 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 7 27 28 7 29 30 6 9 16 6 9 16 6 9 16 10 11 17 10 11 17 10 11 17 7 19 20 7 19 20 7 19 20 10 12 18 10 12 18 10 12 18 7 21 22 7 21 22 7 21 22 6 23 24 6 23 24 6 23 24 12 25 12 25 12 25 5 23 24 5 23 24 5 23 24 11 26 11 26 11 26 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 6 26 6 58.718 178.1487 -66.7765 60.5847 -180.0419 -65.1123 20.0919 162.633 -88.3041 160.5047 -56.9542 52.1087 -90.5487 51.9924 161.0553 19.518 -81.7356 150.609 -98.928 159.8183 32.163 132.0713 30.8177 -96.8376 43.6815 161.8802 -74.2009 162.7858 -79.0155 44.9034 -67.9326 50.266 174.1849 -51.8227 50.1939 -174.5979 -173.0432 -71.0265 64.1816 59.4519 161.4685 -63.3233 43.834 162.2434 -73.6732 165.7615 -75.8291 48.2542 -67.1686 51.2408 175.3241 -50.7475 67.321 -167.2406 52.3734 170.4419 -64.1197 178.2175 -63.7139 61.7244 68.5429 -103.9471 -36.6672 150.8428 -163.2095 24.3005 61.5905 -57.1917 177.5526 -51.0097 -169.7919 64.9524 -176.4698 64.748 -60.5077 -67.9612 109.0416 31.542 -151.4553 157.2106 -25.7866 -16.7852 -138.1966 102.1241 101.6479 -19.7635 -139.4428 -135.9104 102.6781 -17.0012 -16.6366 -138.5448 101.6407 -135.8549 102.2369 -17.5775 101.7197 -20.1885 -140.003 61.3886 -54.7452 -172.9134 178.4639 62.3301 -55.8381 -59.7375 -175.8713 65.9605 177.8291 61.8261 -56.3019 60.8108 -55.1922 -173.3202 -60.3189 -176.3219 65.5501 3.0197 -173.9009 175.2367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:11,12,10,8,9,13,14,5,6,3,4,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:1.3,2.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s3s7;s4s7;s5s6;s5;s6s11;s1s7;s2s7;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.739699 0.000000 4.041070 4.686165 0.000000 4.685273 4.037593 1.572605 0.000000 5.478336 6.105459 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13229 0.85952 0.94448 0.89073 1.16932 1.12692 1.16533 0.35811 0.40186 0.36570 1.13229 0.85952 0.94450 0.89059 1.21621 1.13359 1.11177 0.40609 0.40507 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0.28838 0.52281 0.23160 0.52242 0.23181 0.51288 0.24360 0.51814 0.24393 0.51292 0.24188 0.51714 0.24254 0.52248 0.25713 0.51867 0.22782 0.52368 0.22090 0.52390 0.23007 0.51416 0.24852 0.52165 0.29866 0.51457 0.25154 0.52159 0.29851 0.49619 0.17276 0.49594 0.17249 -0.0990 0.0502 -0.1645 0.1985 -84.3481 -94.3284 -81.5669 -0.3315 -0.0801 2.8454 2.3997 -7.5806 5.1809 -0.3315 -0.0801 2.8454 23.8876 -0.3650 3.6080 -44.6799 -7.6133 4.5585 -0.7830 2.3324 -0.4112 14.1563 -2638.7838 -755.7799 -445.9816 -21.6131 4.2429 12.3704 33.0513 -11.9901 16.4137 -661.4246 -502.2907 -186.7492 68.6790 -12.4242 3.7561 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 0 176.12719999999996 AuxInfo=1/0/N:11,12,10,8,9,13,14,5,6,3,4,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:1.3,2.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s3s7;s4s7;s5s6;s5;s6s11;s1s7;s2s7;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.643665 0.000000 4.207813 4.803942 0.000000 4.800485 4.195919 1.551802 0.000000 5.682847 6.269975 1.588727 2.445835 0.000000 6.274438 5.647423 2.447729 1.574823 2.309283 0.000000 2.540709 2.541674 2.414011 2.407920 3.979422 3.967629 0.000000 3.078729 3.914987 1.542679 2.379202 2.888389 3.719028 1.599801 0.000000 3.914636 3.072669 2.383521 1.537019 3.731518 2.882475 1.599432 2.569587 0.000000 6.596569 6.316238 2.474898 2.335179 1.569302 1.582208 4.453900 3.638773 3.868496 0.000000 6.274337 6.951002 2.415563 2.969842 1.548242 2.351906 4.658765 3.926279 4.032371 2.358153 0.000000 6.557917 6.589528 2.779756 2.568472 2.352859 1.536661 4.613555 4.288798 3.557155 2.374388 1.366815 0.000000 1.473603 3.060330 3.336434 3.642791 4.896940 5.085138 1.548697 2.583701 2.564285 5.669104 5.302268 5.362603 0.000000 3.053898 1.473461 3.649379 3.331421 5.081202 4.867608 1.549309 2.564508 2.582922 5.248969 5.963341 5.821067 2.557110 0.000000 3.970992 5.073605 1.110400 2.166615 2.164373 2.924007 2.607273 2.112685 2.490366 3.269299 2.316007 2.730176 3.015609 4.085569 0.000000 5.060274 3.957705 2.158027 1.112691 2.890282 2.125283 2.595625 2.471930 2.111380 2.414682 3.778069 3.443618 4.074374 3.005015 3.048309 0.000000 5.971946 6.933902 2.312031 3.423090 1.099947 3.366669 4.595377 3.231933 4.641953 2.295529 2.264821 3.335881 5.428005 5.627409 2.837432 3.696238 0.000000 7.035404 5.867676 3.466411 2.276086 3.360274 1.100934 4.606445 4.587036 3.334659 2.295712 3.319099 2.251122 5.778132 5.289030 3.937519 2.547487 4.374693 0.000000 2.613643 4.484536 2.241189 3.387082 3.403355 4.636713 2.236637 1.103719 3.429812 4.450350 4.365010 4.960532 2.588306 3.173694 2.445941 3.569918 3.476795 5.577447 0.000000 3.746155 4.022008 2.214915 2.751944 3.188002 3.992185 2.247870 1.107894 3.182613 3.619674 4.492078 4.832526 3.446469 2.563507 3.068361 2.372974 3.384577 4.751048 1.789819 0.000000 4.478707 2.603365 3.393993 2.241523 4.643818 3.390028 2.236900 3.432106 1.103675 4.487831 4.944424 4.263322 3.170419 2.589192 3.588592 2.456610 5.580013 3.505847 4.331114 3.828400 0.000000 4.022645 3.747780 2.745933 2.203999 4.011636 3.198229 2.246048 3.177207 1.107839 4.355608 3.916263 3.401101 2.563340 3.447649 2.383012 3.064458 4.945347 3.683308 3.818919 4.007397 1.791339 0.000000 6.582928 5.993093 2.811099 2.544019 2.260965 2.261764 4.390921 3.547615 4.016769 1.105514 3.384971 3.390284 5.769702 4.877412 3.814052 2.112652 2.740621 2.731557 4.426085 3.201171 4.495560 4.738063 0.000000 7.645016 7.388922 3.467497 3.365712 2.230661 2.250134 5.545429 4.689919 4.882788 1.102974 2.625032 2.664027 6.717326 6.344234 4.135210 3.458433 2.694079 2.694365 5.427949 4.646492 5.463222 5.275683 1.805024 0.000000 6.601856 7.727808 3.162422 3.946717 2.349181 3.421830 5.336908 4.561529 4.830090 3.377241 1.094024 2.209594 5.730904 6.737831 2.777207 4.799201 2.692127 4.348822 4.773252 5.222521 5.798454 4.540916 4.385850 3.492494 0.000000 7.145082 7.097353 3.716864 3.359653 3.421589 2.340556 5.278515 5.179115 4.048395 3.395782 2.205205 1.093492 5.862570 6.506820 3.454563 4.285414 4.364911 2.682589 5.821750 5.802189 4.631774 3.655678 4.392597 3.538471 2.689816 0.000000 2.040855 4.085605 3.111813 3.679829 4.540566 4.923010 2.182043 2.765761 2.804822 5.516337 4.705615 4.884535 1.102788 3.508502 2.455163 4.351257 5.052490 5.719183 2.617847 3.810890 3.628972 2.453777 5.813228 6.487443 4.966875 5.317950 0.000000 2.138958 2.791902 4.164891 4.140071 5.725932 5.534261 2.199883 3.557526 2.765747 6.347791 5.976189 5.823313 1.113700 2.861321 3.793679 4.584756 6.368626 6.073360 3.688946 4.349076 3.048728 2.597450 6.462275 7.388189 6.423690 6.164799 1.787008 0.000000 4.078678 2.039240 3.684094 3.109602 4.902937 4.500064 2.182819 2.800678 2.768571 4.767711 5.901196 5.677955 3.508871 1.103056 4.360955 2.447071 5.465746 4.792451 3.627493 2.450177 2.627660 3.815060 4.225576 5.822984 6.790693 6.420755 4.340970 3.835740 0.000000 2.782352 2.139584 4.151642 4.164277 5.535657 5.701370 2.201937 2.771303 3.558352 5.853733 6.556139 6.604501 2.859649 1.113996 4.595951 3.785141 5.891841 6.213959 3.058307 2.600978 3.690069 4.349906 5.404927 6.941334 7.256654 7.360676 3.832714 3.315576 1.786501 0.000000 0.990220 3.168323 4.704210 5.120215 6.199333 6.663986 2.735352 3.397658 4.197960 6.956636 6.929837 7.139488 2.033839 2.700418 4.653690 5.185904 6.488964 7.341600 3.071006 3.814557 4.569252 4.492973 6.794886 8.035759 7.357177 7.762996 2.881245 2.457282 3.741323 2.195892 0.000000 3.178110 0.990308 5.144462 4.712507 6.689487 6.194451 2.754066 4.214369 3.414181 6.919852 7.265655 6.959814 2.727003 2.037313 5.222610 4.655846 7.331401 6.490918 4.589488 4.502201 3.078443 3.841799 6.697619 8.003626 7.940359 7.403464 3.770837 2.228825 2.882635 2.451516 2.701222 0.000000 1.4144190 0.4250244 0.3880699 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6889 LenP2D= 23731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.25D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -617.320533071928 -617.384890460917 -0.064357388988 -617.596254016052 -0.211363555136 -617.600393323609 -0.004139307556 -617.604470681572 -0.004077357964 -617.604590787643 -0.000120106071 -617.604605683004 -0.000014895362 -617.604611152912 -0.000005469908 -617.604681336553 -0.000070183640 -617.604681758946 -0.000000422394 -617.604681741913 0.000000017033 -617.604681778362 -0.000000036449 -617.604681778861 -0.000000000499 -617.604681779010 -0.000000000149 -617.604681779042 -0.000000000032 -617.604681779050 -0.000000000008 -617.604681779 16 6.150188186064e+02 -3.366794082880e+03 1.170549540573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.89511047e-02 1.97443843e-02 -6.47272380e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009921346 -0.023226857 -0.003329246 0.011134835 0.022329517 0.004783645 0.004488784 0.006957256 0.002689509 0.001957778 -0.008471790 -0.000391076 -0.007627444 0.005251566 0.001901472 -0.004968357 -0.001703953 -0.006883369 -0.000953649 -0.000135396 -0.000033341 0.000357905 -0.009408660 -0.001944672 -0.000415879 0.010070754 0.001129633 0.002042274 0.001127624 0.002485206 0.000949253 -0.005116516 -0.014627164 0.001894608 0.013359237 -0.003399575 -0.006755074 -0.002347842 0.002687131 -0.006102584 0.002524485 -0.003865782 0.000115629 0.009922153 -0.005596866 -0.001527880 -0.009985980 0.004704102 -0.003254074 -0.006984243 -0.004071302 -0.002205688 0.006380505 -0.000155642 0.001611303 -0.000239571 0.000989625 0.000669183 0.004729184 -0.004631651 0.001897167 0.000255769 -0.000733381 -0.000700852 -0.004883426 0.004058333 0.006387573 0.003752976 -0.005454161 -0.005776020 -0.001816480 0.002369310 -0.005512907 -0.013684261 0.010850884 -0.005592390 0.001103084 0.015775592 -0.001006769 0.007954810 0.000068488 -0.001175441 0.006763133 0.007131673 -0.001537078 -0.007659778 -0.000318794 -0.000746314 -0.006468738 -0.007257058 0.006837898 0.003232352 -0.006930331 0.005592865 -0.003580916 0.007998808 0.023226857 0.006546050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.615044534406 -617.615072480380 -0.000027945973 -617.615072522029 -0.000000041649 -617.615072795357 -0.000000273328 -617.615072818500 -0.000000023143 -617.615072822125 -0.000000003626 -617.615072822288 -0.000000000163 -617.615072822323 -0.000000000035 -617.615072822338 -0.000000000015 -617.615072822 9 6.144679230295e+02 -3.346491655405e+03 1.160700727003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 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 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 -18.766221 -18.765586 -9.949436 -9.948147 -9.920416 -9.907083 -9.906844 -9.896696 -9.896590 -9.895091 -9.894354 -9.894037 -9.893245 -9.892910 -0.935257 -0.927494 -0.808001 -0.756513 -0.677225 -0.655970 -0.635152 -0.627690 -0.611941 -0.571966 -0.510723 -0.505443 -0.491737 -0.464407 -0.454720 -0.447235 -0.444511 -0.427339 -0.422314 -0.399899 -0.376916 -0.372832 -0.350736 -0.340910 -0.338421 -0.329159 -0.318476 -0.309739 -0.304456 -0.296186 -0.293060 -0.281289 -0.273206 -0.264141 -0.261118 -0.252088 -0.226403 -0.223700 -0.201348 -0.024617 0.001772 0.053678 0.071487 0.084897 0.092557 0.097878 0.101869 0.109211 0.113780 0.121215 0.127040 0.131247 0.132714 0.142327 0.146362 0.150018 0.159035 0.159892 0.171629 0.179473 0.182786 0.185792 0.189832 0.199267 0.205540 0.213902 0.217938 0.231572 0.236154 0.240744 0.254882 0.267163 0.276293 0.287348 0.297357 0.308366 0.319244 0.335265 0.338258 0.351931 0.355833 0.360926 0.374505 0.379469 0.382939 0.387003 0.397743 0.411464 0.415545 0.417705 0.427033 0.444708 0.458149 0.472400 0.481608 0.495581 0.505301 0.526605 0.532290 0.543749 0.553568 0.570150 0.595978 0.603159 0.619538 0.641904 0.661281 0.665376 0.672231 0.711570 0.735226 0.779168 0.785119 0.810764 0.832330 0.836903 0.879257 0.915838 0.935284 0.953574 0.972472 0.974034 0.984814 1.006683 1.016906 1.044162 1.062560 1.075205 1.080245 1.092469 1.119554 1.149037 1.152962 1.167175 1.185850 1.207174 1.223186 1.242215 1.264246 1.276860 1.327714 1.339933 1.361023 1.381020 1.488838 1.540479 1.658683 1.698096 22.437589 22.485856 22.560793 22.599387 22.602593 22.627263 22.651518 22.666394 22.685241 22.700516 22.711853 22.725521 41.482404 41.495814 29.118788 29.118767 15.958918 15.958900 15.959277 15.958773 15.958954 15.956876 15.955477 15.956757 15.957217 15.956849 15.957182 15.956812 2.482761 2.600091 1.275153 1.396085 1.587536 1.438050 1.489724 1.527164 1.475155 1.536294 1.394494 1.402347 1.321684 1.282090 1.069892 1.263704 1.395570 1.258495 1.116744 1.284218 1.132113 1.173967 1.508058 1.234028 1.287182 1.349038 1.268334 1.352945 1.296631 1.522161 1.508140 1.694837 1.462665 1.752129 1.390099 1.359503 2.062423 2.212078 1.340831 1.373352 1.367368 1.795319 1.270349 1.175001 1.166320 1.435838 1.289370 1.287463 1.187779 1.281785 1.342162 1.204393 1.312508 1.619387 1.350790 1.308158 1.211970 1.157938 1.359653 1.630408 1.681155 1.471875 1.416202 1.504003 1.522490 1.442368 1.463751 1.162361 1.372080 1.133509 1.423011 1.447353 1.347540 1.393411 1.472691 1.273581 1.500600 1.480437 1.722583 1.864152 1.607648 2.052670 2.107954 2.027710 1.956447 1.608170 2.146956 1.898371 2.315546 2.283609 1.958415 2.117662 2.397243 2.247136 2.357508 2.173655 1.724751 2.278564 1.484887 1.847224 2.109346 1.971840 1.478926 2.074580 2.029904 2.404346 2.133193 3.073807 2.143195 2.112106 2.325572 2.422567 2.310194 2.538017 3.159354 2.662963 2.768638 2.881756 3.053658 2.965341 3.112799 3.052743 2.772889 2.958574 3.089933 2.660553 3.039555 3.114474 3.167995 2.847369 2.740264 2.727955 2.671636 2.687175 2.637755 2.803064 2.782128 2.661703 2.701576 2.839915 2.847044 3.289177 2.922423 2.958931 3.050257 3.183861 4.727733 4.593251 57.410546 57.399747 57.413608 57.406250 57.413418 57.416521 57.401533 57.383716 57.392339 57.385555 57.372845 57.389139 105.850214 105.849466 6.144679230295D+02 PT1814.200S Thu Mar 8 10:50:33 2018 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.414266 -0.414002 -0.095392 0.010451 -0.292106 -0.301713 0.351432 -0.632148 -0.650806 -0.529030 -0.251903 -0.238193 -0.449866 -0.447919 0.229019 0.199375 0.245588 0.245779 0.243520 0.237930 0.245191 0.240324 0.220389 0.253510 0.255420 0.246026 0.237315 0.179684 0.233887 0.179895 0.331043 0.331566 0.00000 -9.90708 -9.90684 -9.89670 -9.89659 -9.89509 -9.89435 -9.89404 -9.89324 -9.89291 -0.93526 -0.92749 -0.80800 -0.75651 -0.67723 -0.65597 -0.63515 -0.62769 -0.61194 -0.57197 -0.51072 -0.50544 -0.49174 -0.46441 -0.45472 -0.44723 -0.44451 -0.42734 -0.42231 -0.39990 -0.37692 -0.37283 -0.35074 -0.34091 -0.33842 -0.32916 -0.31848 -0.30974 -0.30446 -0.29619 -0.29306 -0.28129 -0.27321 -0.26414 -0.26112 -0.25209 -0.22640 -0.22370 -0.20135 -0.02462 0.00177 0.05368 0.07149 0.08490 0.09256 0.09788 0.10187 0.10921 0.11378 0.12122 0.12704 0.13125 0.13271 0.14233 0.14636 0.15002 0.15904 0.15989 0.17163 0.17947 0.18279 0.18579 0.18983 0.19927 0.20554 0.21390 0.21794 0.23157 0.23615 0.24074 0.25488 0.26716 0.27629 0.28735 0.29736 0.30837 0.31924 0.33527 0.33826 0.35193 0.35583 0.36093 0.37451 0.37947 0.38294 0.38700 0.39774 0.41146 0.41555 0.41771 0.42703 0.44471 0.45815 0.47240 0.48161 0.49558 0.50530 0.52660 0.53229 0.54375 0.55357 0.57015 0.59598 0.60316 0.61954 0.64190 0.66128 0.66538 0.67223 0.71157 0.73523 0.77917 0.78512 0.81076 0.83233 0.83690 0.87926 0.91584 0.93528 0.95357 0.97247 0.97403 0.98481 1.00668 1.01691 1.04416 1.06256 1.07521 1.08024 1.09247 1.11955 1.14904 1.15296 1.16718 1.18585 1.20717 1.22319 1.24222 1.26425 1.27686 1.32771 1.33993 1.36102 1.38102 1.48884 1.54048 1.65868 1.69810 22.43759 22.48586 22.56079 22.59939 22.60259 22.62726 22.65152 22.66639 22.68524 22.70052 22.71185 22.72552 41.48240 41.49581 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 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 -18.76622 -18.76559 -9.94944 -9.94815 -9.92042 -9.90708 -9.90684 -9.89670 -9.89659 -9.89509 -9.89435 -9.89404 -9.89324 -9.89291 -0.93526 -0.92749 -0.80800 -0.75651 -0.67723 -0.65597 -0.63515 -0.62769 -0.61194 -0.57197 -0.51072 -0.50544 -0.49174 -0.46441 -0.45472 -0.44723 -0.44451 -0.42734 -0.42231 -0.39990 -0.37692 -0.37283 -0.35074 -0.34091 -0.33842 -0.32916 -0.31848 -0.30974 -0.30446 -0.29619 -0.29306 -0.28129 -0.27321 -0.26414 -0.26112 -0.25209 -0.22640 -0.22370 -0.20135 -0.02462 0.00177 0.05368 0.07149 0.08490 0.09256 0.09788 0.10187 0.10921 0.11378 0.12122 0.12704 0.13125 0.13271 0.14233 0.14636 0.15002 0.15904 0.15989 0.17163 0.17947 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13237 0.85946 0.94821 0.90606 1.10943 1.11664 1.20557 0.32269 0.40955 0.41768 1.13237 0.85947 0.94803 0.90580 1.15388 1.12051 1.15759 0.36624 0.40930 0.37454 1.17437 0.81400 0.72171 0.57816 0.84391 0.86690 0.89035 0.00539 0.03638 0.15258 1.17435 0.81401 0.72095 0.57188 0.85284 0.86593 0.88721 -0.01417 0.00214 0.10788 1.17439 0.81408 0.72332 0.64191 0.83955 0.88770 0.86780 0.07555 0.13966 0.11468 1.17438 0.81407 0.72264 0.64384 0.84486 0.91595 0.83829 0.07266 0.23979 0.02200 1.17445 0.81392 0.72713 0.49564 0.85425 0.84596 0.84423 -0.01521 -0.06480 -0.04798 1.17431 0.81410 0.71663 0.70356 0.85181 0.91008 0.88656 0.10720 0.25915 0.19789 1.17430 0.81409 0.71523 0.71741 0.85706 0.90543 0.89045 0.12340 0.25195 0.19002 1.17441 0.81408 0.73029 0.64784 0.92117 0.82868 0.87137 0.30812 0.08727 0.14206 1.17451 0.81402 0.75397 0.53357 0.77118 0.92933 0.86027 0.22025 0.09998 0.08328 1.17447 0.81410 0.75239 0.52225 0.77630 0.89618 0.89960 0.21818 0.01380 0.15896 1.17445 0.81409 0.74095 0.65890 0.84660 0.84760 0.87856 0.19876 0.18318 0.12935 1.17445 0.81409 0.74094 0.65844 0.84939 0.86005 0.86241 0.18619 0.19689 0.12899 0.51752 0.26070 0.51806 0.28702 0.51754 0.24431 0.51794 0.24286 0.51282 0.24666 0.51447 0.25565 0.51269 0.24419 0.51374 0.25492 0.51703 0.26596 0.51493 0.23478 0.51317 0.24576 0.51398 0.25188 0.51621 0.24595 0.51532 0.28997 0.51634 0.24839 0.51528 0.29053 0.49189 0.17367 0.49145 0.17280 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.427665 -0.427726 -0.083746 0.016985 -0.278628 -0.288503 0.372417 -0.621276 -0.639342 -0.525287 -0.240375 -0.226236 -0.472427 -0.471827 0.221781 0.194919 0.238152 0.239200 0.240521 0.229881 0.243121 0.231346 0.217007 0.250288 0.241067 0.234135 0.237839 0.194711 0.235275 0.194194 0.334449 0.335750 0.00000 -7.19331063e-02 2.17582029e-02 -6.23063532e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1828 0.0553 -0.1584 0.2481 -85.2698 -94.7713 -81.7990 -0.1416 -0.3615 1.7969 2.0102 -7.4913 5.4810 -0.1416 -0.3615 1.7969 32.1283 -0.6239 4.6545 -47.8681 -6.3233 4.4263 -2.8368 1.5524 -0.2581 12.6669 -2726.5994 -738.4448 -452.8666 -15.8105 3.0446 17.3907 28.2302 -19.0359 16.7374 -699.6416 -525.8732 -187.6279 62.3960 -14.8112 6.4675 0 -617.6150728 3.728E-9 5.583E-5 1.4945542,-5.5695785,4.0750244,-0.1053021,-0.268792,1.3359361 C01 [X(C12H18O2)] -0.0719331 0.0217582 -0.0623064 @ -0.000152015 0.000077786 0.000079474 -0.000138870 -0.000075432 -0.000065120 -0.000078295 0.000034800 -0.000029175 -0.000070464 -0.000041528 -0.000002810 0.000059825 0.000017286 -0.000043957 0.000112307 0.000063348 -0.000082115 -0.000111353 0.000015664 -0.000052803 0.000080999 -0.000087921 0.000058456 0.000085392 0.000049077 0.000018508 -0.000066402 0.000000207 -0.000020803 0.000009530 0.000060461 0.000027686 -0.000084934 -0.000045603 -0.000006100 0.000181548 -0.000147961 -0.000008139 0.000184891 0.000090565 0.000037817 0.000017138 0.000006628 0.000029060 0.000038078 -0.000002848 -0.000002957 -0.000030249 -0.000012927 0.000029869 -0.000034706 -0.000000525 -0.000010250 -0.000013580 0.000008244 0.000003874 -0.000017165 0.000021718 0.000004369 -0.000004887 -0.000011170 -0.000012386 -0.000014755 -0.000012671 -0.000010429 0.000028497 -0.000017682 0.000033370 0.000005751 -0.000008309 0.000013315 0.000022573 -0.000003627 0.000002760 0.000013089 0.000072917 -0.000009478 -0.000027143 0.000010164 0.000027291 -0.000034614 0.000035715 0.000023122 -0.000011462 -0.000019818 -0.000023624 -0.000029275 -0.000051568 -0.000012361 0.000032196 -0.000003822 -0.000010012 0.000048354 -0.000021166 0.000013548 176.12719999999996 AuxInfo=1/0/N:11,12,10,8,9,13,14,5,6,3,4,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:1.3,2.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s3s7;s4s7;s5s6;s5;s6s11;s1s7;s2s7;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000261678 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,10,8,9,13,14,5,6,3,4,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:1.3,2.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s3s7;s4s7;s5s6;s5;s6s11;s1s7;s2s7;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15414.inp" -scrdir="/scratch/" chk=000261678-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 000261678 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000410 0.000129 0.078933 0.020570 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.225229e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.7079130516 176 408 176 53 53 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 32 32 32 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 0 176.12719999999996 AuxInfo=1/0/N:11,12,10,8,9,13,14,5,6,3,4,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:1.3,2.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s3s7;s4s7;s5s6;s5;s6s11;s1s7;s2s7;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.643665 0.000000 4.207813 4.803942 0.000000 4.800486 4.195920 1.551802 0.000000 5.682847 6.269975 1.588726 2.445834 0.000000 6.274438 5.647424 2.447729 1.574823 2.309282 0.000000 2.540708 2.541674 2.414011 2.407921 3.979422 3.967630 0.000000 3.078729 3.914988 1.542679 2.379203 2.888389 3.719028 1.599802 0.000000 3.914636 3.072669 2.383521 1.537020 3.731518 2.882475 1.599432 2.569588 0.000000 6.596569 6.316238 2.474898 2.335179 1.569301 1.582208 4.453901 3.638773 3.868497 0.000000 6.274338 6.951002 2.415562 2.969842 1.548242 2.351906 4.658766 3.926279 4.032371 2.358152 0.000000 6.557917 6.589528 2.779755 2.568472 2.352859 1.536660 4.613555 4.288799 3.557155 2.374387 1.366815 0.000000 1.473603 3.060330 3.336434 3.642792 4.896940 5.085138 1.548697 2.583702 2.564285 5.669104 5.302267 5.362603 0.000000 3.053899 1.473462 3.649379 3.331420 5.081202 4.867608 1.549309 2.564508 2.582922 5.248969 5.963340 5.821066 2.557111 0.000000 3.970992 5.073605 1.110399 2.166615 2.164373 2.924007 2.607273 2.112685 2.490366 3.269299 2.316007 2.730176 3.015608 4.085569 0.000000 5.060275 3.957706 2.158027 1.112691 2.890281 2.125283 2.595626 2.471931 2.111381 2.414681 3.778069 3.443617 4.074374 3.005016 3.048308 0.000000 5.971946 6.933902 2.312030 3.423089 1.099947 3.366669 4.595377 3.231933 4.641953 2.295529 2.264820 3.335880 5.428005 5.627408 2.837431 3.696238 0.000000 7.035404 5.867676 3.466411 2.276086 3.360274 1.100934 4.606446 4.587036 3.334659 2.295711 3.319099 2.251122 5.778132 5.289030 3.937519 2.547487 4.374693 0.000000 2.613643 4.484536 2.241189 3.387082 3.403355 4.636713 2.236636 1.103719 3.429812 4.450350 4.365009 4.960532 2.588305 3.173694 2.445940 3.569918 3.476795 5.577447 0.000000 3.746156 4.022008 2.214916 2.751944 3.188003 3.992185 2.247870 1.107894 3.182614 3.619674 4.492079 4.832526 3.446469 2.563506 3.068361 2.372974 3.384578 4.751048 1.789819 0.000000 4.478707 2.603365 3.393993 2.241523 4.643818 3.390029 2.236901 3.432107 1.103676 4.487832 4.944424 4.263323 3.170419 2.589191 3.588593 2.456611 5.580013 3.505848 4.331114 3.828400 0.000000 4.022645 3.747780 2.745933 2.203999 4.011636 3.198229 2.246048 3.177207 1.107838 4.355608 3.916264 3.401101 2.563340 3.447649 2.383013 3.064458 4.945347 3.683308 3.818918 4.007397 1.791339 0.000000 6.582928 5.993093 2.811098 2.544018 2.260964 2.261764 4.390921 3.547615 4.016769 1.105514 3.384971 3.390283 5.769702 4.877412 3.814052 2.112651 2.740621 2.731556 4.426085 3.201171 4.495560 4.738063 0.000000 7.645017 7.388922 3.467496 3.365712 2.230661 2.250134 5.545430 4.689919 4.882788 1.102974 2.625032 2.664027 6.717326 6.344234 4.135210 3.458433 2.694079 2.694364 5.427950 4.646492 5.463222 5.275683 1.805024 0.000000 6.601856 7.727808 3.162422 3.946717 2.349181 3.421829 5.336909 4.561529 4.830090 3.377241 1.094025 2.209594 5.730904 6.737831 2.777208 4.799201 2.692127 4.348822 4.773252 5.222522 5.798454 4.540917 4.385850 3.492494 0.000000 7.145082 7.097354 3.716864 3.359654 3.421589 2.340556 5.278516 5.179116 4.048396 3.395782 2.205205 1.093492 5.862571 6.506821 3.454564 4.285415 4.364911 2.682590 5.821750 5.802189 4.631775 3.655679 4.392597 3.538470 2.689815 0.000000 2.040855 4.085605 3.111813 3.679829 4.540566 4.923010 2.182043 2.765761 2.804821 5.516337 4.705615 4.884535 1.102788 3.508503 2.455163 4.351257 5.052490 5.719183 2.617847 3.810890 3.628971 2.453777 5.813228 6.487442 4.966875 5.317950 0.000000 2.138957 2.791903 4.164891 4.140071 5.725932 5.534261 2.199883 3.557526 2.765747 6.347791 5.976189 5.823313 1.113700 2.861321 3.793679 4.584756 6.368626 6.073360 3.688946 4.349076 3.048728 2.597450 6.462275 7.388189 6.423690 6.164799 1.787008 0.000000 4.078678 2.039240 3.684094 3.109602 4.902937 4.500065 2.182819 2.800678 2.768571 4.767711 5.901196 5.677956 3.508871 1.103055 4.360955 2.447071 5.465746 4.792451 3.627492 2.450177 2.627660 3.815060 4.225576 5.822985 6.790693 6.420755 4.340970 3.835740 0.000000 2.782352 2.139584 4.151643 4.164277 5.535657 5.701371 2.201937 2.771303 3.558353 5.853733 6.556140 6.604501 2.859650 1.113996 4.595951 3.785142 5.891842 6.213959 3.058308 2.600978 3.690069 4.349906 5.404927 6.941335 7.256654 7.360676 3.832715 3.315576 1.786500 0.000000 0.990220 3.168323 4.704210 5.120215 6.199333 6.663986 2.735351 3.397658 4.197960 6.956636 6.929837 7.139488 2.033839 2.700418 4.653689 5.185904 6.488964 7.341600 3.071006 3.814556 4.569252 4.492973 6.794886 8.035759 7.357177 7.762996 2.881246 2.457282 3.741323 2.195892 0.000000 3.178110 0.990308 5.144463 4.712507 6.689488 6.194452 2.754066 4.214370 3.414182 6.919852 7.265656 6.959814 2.727004 2.037314 5.222611 4.655847 7.331401 6.490918 4.589489 4.502202 3.078442 3.841799 6.697620 8.003626 7.940359 7.403465 3.770837 2.228825 2.882636 2.451517 2.701222 0.000000 C12H18O2 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 0 176.12719999999996 AuxInfo=1/0/N:11,12,10,8,9,13,14,5,6,3,4,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:1.3,2.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s3s7;s4s7;s5s6;s5;s6s11;s1s7;s2s7;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4144190 0.4250244 0.3880699 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= 7260 NPrTT= 36394 LenC2= 6889 LenP2D= 23731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.25D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -617.345712235742 -617.403838537121 -0.058126301379 -617.604638184401 -0.200799647280 -617.610159980834 -0.005521796433 -617.614719997893 -0.004560017060 -617.614850966783 -0.000130968889 -617.614862056077 -0.000011089295 -617.614867872703 -0.000005816625 -617.615094044455 -0.000226171752 -617.615094561057 -0.000000516602 -617.615094545621 0.000000015435 -617.615094589048 -0.000000043427 -617.615094589773 -0.000000000725 -617.615094590153 -0.000000000380 -617.615094590183 -0.000000000030 -617.615094590189 -0.000000000005 -617.615094590 16 6.144678089468e+02 -3.346491396344e+03 1.160700579755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095527. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.58D-15 1.01D-09 XBig12= 1.46D+02 5.92D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 3.76D+01 2.24D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 1.17D-01 3.78D-02. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 2.57D-05 5.02D-04. 48 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 2.91D-09 4.69D-06. 3 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 2.85D-13 3.37D-08. 1 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 3.33D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.125 -1.763 116.651 2.276 2.925 112.563 205.681 -4.891 222.642 4.623 14.799 201.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1747.500S Thu Mar 8 10:57:59 2018 -18.76622 -18.76560 -9.94944 -9.94817 -9.92042 -9.90708 -9.90684 -9.89669 -9.89659 -9.89509 -9.89435 -9.89404 -9.89324 -9.89291 -0.93526 -0.92750 -0.80800 -0.75652 -0.67723 -0.65597 -0.63515 -0.62770 -0.61194 -0.57197 -0.51072 -0.50544 -0.49174 -0.46441 -0.45472 -0.44724 -0.44452 -0.42734 -0.42232 -0.39990 -0.37692 -0.37283 -0.35074 -0.34091 -0.33842 -0.32916 -0.31848 -0.30974 -0.30445 -0.29618 -0.29306 -0.28129 -0.27320 -0.26414 -0.26112 -0.25209 -0.22641 -0.22371 -0.20135 -0.02462 0.00178 0.05367 0.07148 0.08489 0.09255 0.09787 0.10188 0.10921 0.11377 0.12121 0.12704 0.13125 0.13271 0.14233 0.14636 0.15002 0.15904 0.15989 0.17163 0.17948 0.18279 0.18579 0.18984 0.19927 0.20554 0.21390 0.21794 0.23158 0.23615 0.24075 0.25488 0.26717 0.27630 0.28734 0.29735 0.30837 0.31925 0.33525 0.33826 0.35194 0.35583 0.36092 0.37451 0.37947 0.38294 0.38701 0.39775 0.41146 0.41555 0.41770 0.42703 0.44471 0.45814 0.47241 0.48161 0.49561 0.50530 0.52659 0.53230 0.54375 0.55357 0.57016 0.59599 0.60315 0.61953 0.64190 0.66128 0.66538 0.67226 0.71155 0.73522 0.77917 0.78512 0.81075 0.83232 0.83692 0.87925 0.91585 0.93527 0.95357 0.97247 0.97403 0.98481 1.00669 1.01689 1.04417 1.06254 1.07520 1.08024 1.09246 1.11955 1.14903 1.15296 1.16717 1.18585 1.20717 1.22320 1.24222 1.26424 1.27685 1.32773 1.33992 1.36102 1.38103 1.48884 1.54047 1.65868 1.69809 22.43758 22.48585 22.56079 22.59938 22.60259 22.62726 22.65152 22.66639 22.68523 22.70052 22.71185 22.72552 41.48240 41.49581 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.427652 -0.427766 -0.083677 0.016992 -0.278686 -0.288672 0.371733 -0.621106 -0.639020 -0.525189 -0.240290 -0.226276 -0.472173 -0.471608 0.221770 0.194944 0.238149 0.239206 0.240522 0.229921 0.243031 0.231303 0.216993 0.250266 0.241025 0.234161 0.237854 0.194676 0.235240 0.194165 0.334452 0.335715 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 O O C C C C C C C C C C C C -0.093200 -0.092051 0.138093 0.211936 -0.040537 -0.049466 0.371733 -0.150664 -0.164687 -0.057930 0.000735 0.007885 -0.039643 -0.042203 0.00000 -7.23753358e-02 -3.02607293e-02 5.75570851e-02 1.45125318e+02 -1.76336138e+00 1.16651120e+02 2.27556788e+00 2.92467974e+00 1.12563358e+02 -20.2818 -5.4296 -0.0005 -0.0001 0.0005 13.9088 55.4067 86.2371 101.8164 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.4280 86.2031 101.4198 119.5117 155.3354 203.4923 229.7623 249.5984 262.1525 290.8278 307.2781 349.1397 410.6086 438.7245 444.7152 510.1515 533.3021 549.0215 616.8824 642.8613 717.1310 735.3294 749.4205 793.3332 816.2148 841.2367 869.2239 886.1964 890.8142 901.5484 918.8570 921.9304 942.1418 958.7601 961.1189 978.1063 986.2623 1017.7557 1027.2473 1042.0582 1070.4940 1078.4750 1089.8146 1099.2445 1110.6510 1116.6116 1124.1376 1157.1760 1175.8356 1195.5725 1202.5679 1215.9331 1228.1773 1246.3272 1254.6047 1265.3238 1271.2783 1289.3091 1300.5690 1306.5322 1308.1674 1323.3243 1363.3669 1376.5294 1397.5460 1411.6482 1466.5972 1475.7928 1479.3138 1481.7593 1488.2077 1572.9080 2922.7573 2929.6600 2934.8761 2948.0930 2987.9869 2989.5619 3008.7501 3063.7292 3066.0218 3069.2935 3073.2240 3075.5170 3085.1680 3088.8640 3150.9554 3184.1306 3561.8173 3562.3495 3.7340 3.7820 1.9701 3.6318 2.1865 1.2893 2.3077 3.3860 1.9117 4.0736 4.0080 2.3131 2.1453 2.5600 3.1536 2.1982 2.5300 3.0838 2.5418 3.5953 2.1035 3.0958 4.3445 3.5075 2.5833 2.4788 2.5239 2.1652 2.0284 1.5481 1.5957 2.5889 2.3840 2.0860 3.5434 3.1833 1.9361 1.6728 1.4744 1.6913 1.5476 1.4845 1.6460 1.9773 1.2147 1.7828 1.5274 1.6427 1.8935 1.3924 1.5281 1.4122 1.5488 1.5407 1.3688 1.6616 1.6415 1.6082 1.4698 1.3170 1.4863 1.5385 1.1774 1.2168 1.1437 1.1791 1.0759 1.0789 1.1010 1.0885 1.0908 5.7731 1.0708 1.0808 1.0698 1.0835 1.0645 1.0629 1.0608 1.0962 1.1000 1.0963 1.0934 1.0893 1.0993 1.0969 1.0871 1.1090 1.0662 1.0661 0.0065 0.0166 0.0119 0.0306 0.0311 0.0315 0.0718 0.1243 0.0774 0.2030 0.2230 0.1661 0.2131 0.2903 0.3675 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