Gaussian 09 GINC-KIMIK2019 CBGUSER 000251209 EM64L-G09RevD.01 7-Feb-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:14,13,8,6,7,4,5,9,10,12,3,11,2,1/E:(4,5)(6,7)/CRV:12.3,13.1/rA:36OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5593.inp" -scrdir="/scratch/" chk=000251209.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 000251209 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 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 11 12 11 4 5 9 15 6 16 17 7 18 19 8 20 21 8 22 23 24 25 10 26 27 11 28 29 13 30 31 14 32 33 34 35 36 1.3791 1.4604 1.2078 1.5423 1.5435 1.5414 1.1173 1.5348 1.1065 1.1052 1.5347 1.1056 1.1064 1.5351 1.1059 1.1068 1.535 1.1069 1.1059 1.1055 1.1069 1.5319 1.1075 1.111 1.503 1.1121 1.1121 1.5268 1.1042 1.1037 1.5239 1.1083 1.1107 1.0961 1.097 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 9 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 3 10 10 26 9 9 9 11 11 28 1 1 2 1 1 1 13 13 30 12 12 12 14 14 32 13 13 13 34 34 35 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 5 9 15 9 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 2 10 10 13 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 118.3183 110.0949 111.3826 108.475 109.7733 108.1957 108.8439 111.0698 109.8728 110.1639 109.7282 109.8128 106.0704 111.0464 110.0956 109.946 109.7878 109.7363 106.1089 111.2874 109.8261 109.8475 109.9239 109.7566 106.0652 111.339 109.8196 109.7946 109.7715 109.9295 106.0489 111.1417 110.0055 109.7214 109.9982 109.7179 106.1317 112.1002 110.225 109.8656 109.97 109.1477 105.3046 110.8764 110.6957 110.9239 108.4724 110.381 105.3266 121.8447 108.2065 129.9474 109.1847 101.2725 108.9701 113.2934 112.6424 110.8019 111.0333 109.6873 109.4123 110.511 110.2814 105.7778 111.9385 110.9274 111.7026 107.2564 107.6742 107.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 5 5 5 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 9 9 28 28 29 29 1 1 1 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 10 13 30 31 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 10 26 27 10 26 27 10 26 27 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 11 28 29 11 28 29 11 28 29 1 2 1 2 1 2 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35 36 -1.3031 178.3119 -80.7489 159.4969 42.6611 56.738 -64.8567 178.6369 178.7504 57.1557 -59.3507 -61.4787 176.9267 60.4203 -56.6722 -178.4772 64.9665 -179.6335 58.5615 -57.9948 61.7163 -60.0887 -176.645 70.3455 -52.504 -168.112 -167.4562 69.6943 -45.9137 -49.2067 -172.0563 72.3358 -56.318 -178.2723 65.4397 65.3612 -56.5932 -172.8812 -178.4213 59.6243 -56.6636 56.2097 -65.5821 178.1841 178.1942 56.4024 -59.8314 -65.5515 172.6567 56.4229 55.1839 177.2575 -66.3432 177.0815 -60.8449 55.5545 -66.6266 55.447 171.8463 -55.1614 -177.2392 66.3677 66.6583 -55.4195 -171.8126 -177.0576 60.8646 -55.5285 173.9111 53.4745 -63.0733 -63.0952 176.4682 59.9204 51.9576 -68.479 174.9732 145.633 -34.7936 -92.6186 86.9548 22.3044 -158.1222 -170.4313 -47.9998 67.6127 -58.3987 64.0329 179.6454 68.366 -169.2025 -53.59 60.8473 -179.3892 -59.9887 -61.1054 58.6581 178.0586 -177.7046 -57.9412 61.4594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7186 LenP2D= 23282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.65D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00130 0.00302 0.00394 0.00448 0.00457 0.00489 0.00567 0.00858 0.01806 0.01852 0.01983 0.03481 0.03537 0.03616 0.03746 0.03806 0.03836 0.04167 0.04477 0.04596 0.04743 0.04779 0.04809 0.04818 0.04852 0.05018 0.05321 0.05470 0.05517 0.05555 0.05595 0.05742 0.06009 0.06468 0.08025 0.08044 0.08096 0.08113 0.08205 0.08242 0.08343 0.08494 0.08581 0.09457 0.11897 0.11995 0.12033 0.12141 0.12428 0.13160 0.13833 0.14314 0.15868 0.15986 0.15999 0.16093 0.17773 0.20853 0.21528 0.21746 0.22095 0.23309 0.24627 0.25742 0.27033 0.27499 0.27714 0.28013 0.28691 0.28778 0.28981 0.29352 0.29828 0.29937 0.30350 0.31857 0.31996 0.32390 0.32471 0.32540 0.32740 0.32796 0.32896 0.32934 0.32941 0.32961 0.32993 0.33038 0.33051 0.33075 0.33110 0.33125 0.33254 0.33389 0.33792 0.34026 0.34068 0.34440 0.39457 0.52436 0.87137 RFO step: Lambda=-6.93707372D-09. 1 2 0.00088924 0.00000058 0.00000045 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.64786 2.82474 2.36824 2.93291 2.93248 2.92635 2.10570 2.92477 2.10023 2.09287 2.92325 2.09440 2.09978 2.92293 2.09312 2.09805 2.92371 2.09775 2.09293 2.09291 2.09781 2.92043 2.09636 2.09195 2.87245 2.09853 2.08372 2.90123 2.08424 2.08868 2.91954 2.09081 2.08925 2.09068 2.08701 2.08994 2.03453 1.92067 1.96846 1.88055 1.92707 1.87830 1.88567 1.95692 1.89493 1.92813 1.90722 1.91070 1.86340 1.96042 1.91358 1.89778 1.92329 1.90480 1.86109 1.94600 1.92049 1.90450 1.92475 1.90340 1.86262 1.94159 1.90642 1.92093 1.90440 1.92505 1.86364 1.93675 1.92474 1.90532 1.92531 1.90521 1.86492 1.98573 1.90695 1.91256 1.90721 1.89074 1.85618 1.96676 1.90732 1.96255 1.86859 1.89433 1.85890 2.14797 1.92898 2.20621 1.93779 1.81297 1.89826 1.94855 1.93691 1.92523 1.94040 1.90355 1.90224 1.92186 1.91879 1.87571 1.94400 1.93309 1.94130 1.88016 1.88323 1.87940 -0.04408 3.08911 -1.51242 2.67408 0.62363 0.94974 -1.15917 3.08616 3.11007 1.00116 -1.03669 -1.09352 3.08075 1.04290 -0.95361 -3.09817 1.15644 -3.13781 1.00081 -1.02777 1.09106 -1.05351 -3.08209 1.07828 -1.05823 -3.08553 -3.04811 1.09856 -0.92874 -0.99834 -3.13485 1.12103 -0.96727 -3.10870 1.13632 1.13452 -1.00690 -3.04507 -3.11357 1.02819 -1.00997 0.97030 -1.13301 3.10940 3.10940 1.00608 -1.03469 -1.13569 3.04418 1.00340 0.96127 3.10004 -1.13927 3.10025 -1.04417 0.99971 -1.14297 0.99580 3.03968 -0.96064 -3.09907 1.13996 1.14386 -0.99457 -3.03872 -3.09736 1.04739 -0.99676 2.94292 0.86786 -1.19246 -1.20390 3.00423 0.94390 0.81145 -1.26360 2.95926 2.61288 -0.53746 -1.57281 1.56003 0.42746 -2.72288 -3.07043 -0.94798 1.09501 -1.05631 1.06614 3.10914 1.09928 -3.06146 -1.01846 1.04921 3.14137 -1.05239 -1.06251 1.02964 3.11907 -3.12594 -1.03378 1.05564 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00004 0.00001 0.00007 0.00015 0.00013 0.00012 0.00012 0.00010 0.00009 0.00013 0.00011 0.00010 -0.00004 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00003 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0.00000 0.00000 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00008 -0.00001 0.00003 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00004 0.00005 -0.00002 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00007 -0.00004 0.00006 0.00006 -0.00008 0.00007 0.00000 -0.00011 0.00004 -0.00002 -0.00002 0.00000 -0.00008 -0.00003 0.00004 0.00000 0.00005 -0.00003 0.00006 0.00002 -0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00008 0.00012 -0.00006 -0.00006 -0.00007 0.00000 0.00000 -0.00003 -0.00004 -0.00004 -0.00007 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00017 0.00016 0.00022 0.00014 0.00014 0.00019 0.00010 0.00010 0.00015 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00004 -0.00006 -0.00003 0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00085 0.00068 0.00084 0.00086 0.00069 0.00084 0.00085 0.00068 0.00083 0.00114 0.00118 0.00130 0.00134 0.00121 0.00124 0.00007 0.00005 0.00010 0.00000 -0.00002 0.00003 0.00010 0.00008 0.00013 0.00010 0.00009 0.00008 0.00008 0.00006 0.00005 0.00009 0.00008 0.00007 2.64772 2.82483 2.36824 2.93285 2.93252 2.92637 2.10570 2.92479 2.10022 2.09287 2.92324 2.09439 2.09977 2.92292 2.09312 2.09805 2.92371 2.09775 2.09293 2.09291 2.09781 2.92038 2.09636 2.09195 2.87241 2.09853 2.08375 2.90120 2.08423 2.08868 2.91959 2.09080 2.08925 2.09067 2.08701 2.08993 2.03461 1.92066 1.96849 1.88059 1.92703 1.87828 1.88567 1.95692 1.89497 1.92818 1.90720 1.91065 1.86339 1.96042 1.91357 1.89778 1.92330 1.90480 1.86111 1.94602 1.92047 1.90449 1.92477 1.90340 1.86262 1.94159 1.90644 1.92092 1.90439 1.92507 1.86363 1.93674 1.92473 1.90534 1.92532 1.90521 1.86491 1.98570 1.90697 1.91254 1.90722 1.89081 1.85614 1.96682 1.90738 1.96247 1.86866 1.89433 1.85878 2.14801 1.92895 2.20619 1.93780 1.81289 1.89824 1.94859 1.93691 1.92529 1.94037 1.90360 1.90225 1.92182 1.91877 1.87572 1.94397 1.93307 1.94129 1.88017 1.88327 1.87941 -0.04400 3.08922 -1.51249 2.67402 0.62356 0.94974 -1.15917 3.08613 3.11003 1.00112 -1.03677 -1.09352 3.08076 1.04287 -0.95363 -3.09819 1.15641 -3.13783 1.00079 -1.02780 1.09107 -1.05350 -3.08208 1.07845 -1.05806 -3.08531 -3.04797 1.09870 -0.92855 -0.99824 -3.13475 1.12118 -0.96728 -3.10873 1.13631 1.13454 -1.00690 -3.04505 -3.11360 1.02814 -1.01001 0.97032 -1.13299 3.10943 3.10940 1.00609 -1.03468 -1.13567 3.04420 1.00344 0.96127 3.10003 -1.13929 3.10024 -1.04418 0.99969 -1.14297 0.99579 3.03967 -0.96064 -3.09906 1.13999 1.14387 -0.99454 -3.03868 -3.09736 1.04740 -0.99673 2.94377 0.86855 -1.19163 -1.20304 3.00492 0.94475 0.81230 -1.26292 2.96009 2.61402 -0.53629 -1.57151 1.56137 0.42866 -2.72164 -3.07036 -0.94794 1.09511 -1.05631 1.06611 3.10916 1.09938 -3.06138 -1.01833 1.04932 3.14146 -1.05231 -1.06244 1.02970 3.11912 -3.12585 -1.03371 1.05571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000005 0.004208 0.000889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.046097e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 11 12 11 4 5 9 15 6 16 17 7 18 19 8 20 21 8 22 23 24 25 10 26 27 11 28 29 13 30 31 14 32 33 34 35 36 1.4012 1.4948 1.2532 1.552 1.5518 1.5486 1.1143 1.5477 1.1114 1.1075 1.5469 1.1083 1.1112 1.5467 1.1076 1.1102 1.5472 1.1101 1.1075 1.1075 1.1101 1.5454 1.1093 1.107 1.52 1.1105 1.1027 1.5353 1.1029 1.1053 1.545 1.1064 1.1056 1.1063 1.1044 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 4 5 5 9 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 3 10 10 26 9 9 9 11 11 28 1 1 2 1 1 1 13 13 30 12 12 12 14 14 32 13 13 13 34 34 35 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 5 9 15 9 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 2 10 10 13 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 116.5702 110.0463 112.7847 107.7475 110.4131 107.6186 108.0408 112.1233 108.5716 110.4738 109.2757 109.4752 106.7652 112.3239 109.6402 108.735 110.1962 109.1372 106.6328 111.4978 110.036 109.1198 110.2801 109.0567 106.7205 111.2451 109.23 110.0611 109.114 110.2973 106.7788 110.9676 110.2794 109.1666 110.3123 109.1604 106.8523 113.7738 109.26 109.5815 109.2752 108.3315 106.3514 112.6869 109.2813 112.4458 107.0623 108.5372 106.507 123.0694 110.5223 126.4063 111.0273 103.8756 108.7624 111.6436 110.9766 110.3078 111.177 109.0651 108.9902 110.1144 109.9385 107.4701 111.3829 110.7578 111.2284 107.7252 107.9013 107.6819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 5 5 5 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 9 9 28 28 29 29 1 1 1 30 30 30 31 31 31 12 12 12 32 32 32 33 33 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 10 13 30 31 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 10 26 27 10 26 27 10 26 27 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 11 28 29 11 28 29 11 28 29 1 2 1 2 1 2 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35 -2.5258 176.9928 -86.6555 153.2134 35.7314 54.4159 -66.4156 176.824 178.1936 57.3621 -59.3982 -62.6543 176.5142 59.7538 -54.6376 -177.5121 66.2589 -179.7835 57.342 -58.8871 62.5129 -60.3616 -176.5906 61.7812 -60.6318 -176.7879 -174.6439 62.9431 -53.213 -57.2005 -179.6135 64.2305 -55.4207 -178.1152 65.1064 65.0031 -57.6914 -174.4698 -178.3944 58.9111 -57.8673 55.5943 -64.9166 178.1556 178.1552 57.6443 -59.2835 -65.0704 174.4187 57.4908 55.0769 177.619 -65.2753 177.6314 -59.8265 57.2793 -65.4872 57.055 174.1607 -55.0408 -177.5638 65.3151 65.5385 -56.9845 -174.1056 -177.4657 60.0113 -57.1099 168.6167 49.7248 -68.3229 -68.9786 172.1295 54.0817 46.4927 -72.3992 169.553 149.7069 -30.7944 -90.1156 89.3832 24.4916 -156.0097 -175.9228 -54.3155 62.7396 -60.522 61.0853 178.1404 62.984 -175.4086 -58.3536 60.1155 179.9874 -60.2973 -60.8776 58.9942 178.7096 -179.1033 -59.2314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,13,8,6,7,4,5,9,10,12,3,11,2,1/E:(4,5)(6,7)/CRV:12.3,13.1/rA:36OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262344 0.000000 4.836850 4.430889 0.000000 5.147603 5.325275 1.542264 0.000000 6.112906 5.275865 1.543517 2.529189 0.000000 6.588874 6.760498 2.536992 1.534846 2.960142 0.000000 7.368643 6.721601 2.537562 2.959395 1.534715 2.532305 0.000000 7.576476 7.343766 2.972931 2.534350 2.534999 1.535068 1.535040 0.000000 3.606871 2.950632 1.541433 2.547173 2.523538 3.908518 3.892953 4.394104 0.000000 2.335827 2.459414 2.549381 3.144586 3.888207 4.531774 5.076778 5.399721 1.531858 0.000000 1.379093 1.207760 3.874146 4.528878 5.001287 5.978907 6.344706 6.765119 2.499290 1.502982 0.000000 1.460448 2.721666 6.201210 6.560990 7.381991 8.025851 8.710679 8.971159 4.859028 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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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13235 0.85931 0.94897 0.88231 1.02077 1.19944 1.22132 0.19130 0.37074 0.42828 1.13244 0.85923 0.97286 0.83084 1.27057 1.09095 1.05539 0.40122 0.22474 0.37038 1.17433 0.81412 0.72305 0.54792 0.86472 0.86747 0.88391 -0.01251 -0.00938 0.08156 1.17428 0.81421 0.72297 0.62522 0.88283 0.89599 0.88726 0.11239 0.16873 0.16938 1.17429 0.81419 0.72241 0.63141 0.86771 0.88216 0.91385 0.07719 0.15505 0.22645 1.17428 0.81423 0.72272 0.62163 0.86252 0.88682 0.91392 0.06441 0.14700 0.20405 1.17428 0.81423 0.72293 0.61833 0.88011 0.89189 0.89113 0.11562 0.13554 0.16634 1.17429 0.81427 0.72425 0.61196 0.89407 0.87299 0.89489 0.14814 0.09104 0.16272 1.17428 0.81418 0.72124 0.65708 0.85957 0.88658 0.91951 0.07231 0.12934 0.22976 1.17421 0.81414 0.72348 0.65362 0.85902 0.90883 0.92957 0.08326 0.16281 0.22753 1.17458 0.81386 0.80674 0.23026 0.89408 0.83937 0.73634 0.05264 0.07486 0.14989 1.17443 0.81415 0.75218 0.60116 0.69338 0.96974 0.92491 0.02711 0.19458 0.12665 1.17426 0.81431 0.72731 0.59476 0.86760 0.93394 0.87321 0.05610 0.19300 0.12414 1.17421 0.81437 0.72477 0.67914 0.87303 0.92557 0.92517 0.13152 0.22315 0.22601 0.51400 0.30164 0.51439 0.29012 0.51864 0.27600 0.51643 0.28120 0.51457 0.28777 0.51624 0.28539 0.51477 0.29074 0.51494 0.28935 0.51626 0.28549 0.51650 0.28371 0.51459 0.29333 0.51359 0.27615 0.51072 0.25830 0.50562 0.26228 0.50706 0.23839 0.51577 0.26894 0.51179 0.26728 0.51138 0.27726 0.51013 0.25176 0.51454 0.27262 0.51353 0.26121 0.51362 0.26803 -0.0233 1.4835 0.2267 1.5009 -79.0450 -92.1311 -85.3431 -3.6015 -1.4206 -1.8934 6.4614 -6.6247 0.1633 -3.6015 -1.4206 -1.8934 -55.6175 -14.0462 1.7180 9.1134 2.1225 7.0877 -3.5079 -6.1049 2.3579 1.6151 -6855.4828 -527.4382 -275.9462 -45.4178 -31.2398 -28.6808 -56.4420 -11.4301 -58.8260 -1279.6739 -1199.8363 -127.8207 -26.4404 -12.6155 -5.9445 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,8,6,7,4,5,9,10,12,3,11,2,1/E:(4,5)(6,7)/CRV:12.3,13.1/rA:36OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334567 0.000000 4.969668 4.429598 0.000000 5.291839 5.375359 1.552029 0.000000 6.245363 5.294750 1.551804 2.543231 0.000000 6.763067 6.812658 2.571674 1.547721 2.976631 0.000000 7.534347 6.749075 2.573845 2.982422 1.546917 2.549276 0.000000 7.742515 7.396664 3.012387 2.557824 2.553653 1.546749 1.547160 0.000000 3.712728 2.959490 1.548557 2.582315 2.546061 3.957799 3.935390 4.443369 0.000000 2.401491 2.478355 2.591499 3.133896 3.945940 4.569553 5.162207 5.450688 1.545423 0.000000 1.401186 1.253217 3.932827 4.592504 5.080656 6.064327 6.442877 6.858444 2.551649 1.520035 0.000000 1.494790 2.769000 6.334467 6.752089 7.509877 8.239223 8.872123 9.165229 4.966533 3.793281 2.464024 0.000000 2.497663 3.377437 7.042668 7.580031 8.259418 8.982176 9.563215 9.956039 5.771078 4.511128 3.249048 1.535267 0.000000 3.866200 4.536014 8.507813 9.067310 9.659123 10.495015 11.010876 11.437997 7.169627 5.988992 4.631772 2.541190 1.544955 0.000000 5.170129 4.627708 1.114286 2.169044 2.167137 2.812028 2.811862 3.379576 2.169894 2.798722 4.140397 6.524667 7.002028 8.498717 0.000000 5.378752 5.502903 2.177781 1.111394 2.819499 2.183189 3.393674 2.837831 2.793636 3.457718 4.748657 6.780271 7.795820 9.217972 3.084009 0.000000 4.721054 5.233651 2.199499 1.107498 3.511342 2.182877 3.988395 3.512080 2.837922 2.794615 4.260287 6.212888 6.980373 8.483870 2.507514 1.780966 0.000000 6.397439 5.070447 2.189198 3.505683 1.108308 3.984958 2.192051 3.515765 2.763032 4.186997 5.104419 7.540014 8.177956 9.519596 2.497164 3.827419 4.357575 0.000000 6.356189 5.425281 2.179545 2.820409 1.111155 3.386774 2.180507 2.831103 2.762608 4.237228 5.243435 7.566613 8.486094 9.826316 3.083937 2.641215 3.835219 1.779891 0.000000 7.209171 7.543132 3.528355 2.190198 3.982470 1.107632 3.512528 2.192470 4.765433 5.206635 6.685940 8.692890 9.495081 10.997175 3.820801 2.505861 2.514882 5.033365 4.213606 0.000000 6.942199 6.991414 2.850824 2.180307 3.389263 1.110240 2.827752 2.178635 4.286398 4.727729 6.241313 8.419283 8.985731 10.523780 2.636630 3.095511 2.495329 4.220136 4.069925 1.779630 0.000000 7.725526 6.927370 2.853669 3.394971 2.180917 2.829069 1.110083 2.179623 4.265450 5.325702 6.624996 9.064705 9.590227 11.059442 2.637417 4.076207 4.223036 2.506270 3.094281 3.839338 2.654655 0.000000 8.414179 7.443015 3.529843 3.987575 2.189737 3.512439 1.107531 2.192977 4.731873 6.078875 7.264485 9.697862 10.418726 11.826623 3.820156 4.219876 5.036492 2.528307 2.501906 4.358417 3.838683 1.780096 0.000000 8.751638 8.437634 4.017783 3.518728 3.515779 2.192376 2.193159 1.107518 5.499074 6.450228 7.888080 10.192159 10.932411 12.432262 4.203434 3.847960 4.351984 4.359723 3.841945 2.535890 2.500615 2.501865 2.538162 0.000000 7.889386 7.564944 3.420958 2.837710 2.833123 2.179970 2.180249 1.110115 4.631925 5.718405 7.044094 9.275428 10.209272 11.647880 4.064664 2.666008 3.839432 3.841170 2.657903 2.503762 3.091901 3.092499 2.503176 1.780959 0.000000 3.888558 3.219380 2.182197 2.828844 2.803010 4.250400 4.234852 4.598762 1.109346 2.179645 2.872146 5.051901 6.093333 7.398587 3.089343 2.583549 3.192859 3.136391 2.558278 4.926718 4.820179 4.806379 4.901566 5.701887 4.516891 0.000000 4.038630 2.611298 2.184620 3.531156 2.727975 4.750879 4.187900 5.021184 1.107011 2.165629 2.681720 5.083802 5.738794 7.059126 2.525509 3.788454 3.857294 2.479679 3.025886 5.662119 4.972251 4.414559 4.841424 6.037992 5.259953 1.774144 0.000000 2.883857 2.971135 2.760379 3.369022 4.184352 4.584383 5.214442 5.558077 2.180578 1.110495 2.129379 4.213997 4.576375 6.105744 2.507487 3.991036 2.914103 4.350375 4.727619 5.272560 4.475584 5.144518 6.192242 6.456964 6.025504 3.092023 2.577932 0.000000 2.428210 3.297280 2.948167 2.910692 4.378294 4.362509 5.455420 5.431372 2.214826 1.102660 2.142915 3.913937 4.783339 6.247447 3.280009 3.097984 2.304426 4.849551 4.553268 4.782227 4.616819 5.700356 6.418472 6.409756 5.614236 2.514803 3.099449 1.773386 0.000000 2.059513 3.753522 6.960845 7.167712 8.176121 8.650626 9.504797 9.647184 5.645238 4.437312 3.287232 1.102931 2.196038 2.814914 7.223372 7.097795 6.552144 8.316524 8.155196 8.980149 8.889503 9.755977 10.349865 10.668869 9.687859 5.606227 5.911727 4.922245 4.298753 0.000000 2.125764 2.434191 6.425617 6.990150 7.424304 8.512529 8.873235 9.280031 4.942210 4.052800 2.583060 1.105284 2.189438 2.825811 6.712429 6.927246 6.610049 7.357759 7.385517 9.031880 8.769126 9.134270 9.605183 10.343172 9.319697 4.895274 4.902125 4.616957 4.329646 1.812260 0.000000 2.694001 4.036618 7.130113 7.519820 8.467245 8.843428 9.663139 9.945305 6.016848 4.602666 3.615025 2.165842 1.106407 2.187852 6.995082 7.819692 6.792214 8.474528 8.771428 9.285965 8.764538 9.624056 10.589598 10.869148 10.262334 6.431285 6.117059 4.497019 4.726663 2.532541 3.092728 0.000000 2.759535 2.891423 6.645058 7.379347 7.780778 8.738815 9.080452 9.621933 5.397535 4.266922 3.022437 2.164262 1.105583 2.184982 6.508407 7.688038 6.874318 7.577082 8.092405 9.361811 8.676784 9.035162 9.900792 10.582863 9.943697 5.848303 5.188889 4.202970 4.777816 3.095899 2.504632 1.783506 0.000000 4.174252 5.242081 9.051273 9.453745 10.253589 10.894189 11.596122 11.901808 7.720552 6.478861 5.173217 2.811724 2.203917 1.106339 9.108430 9.530272 8.806737 10.208338 10.357354 11.301124 10.972724 11.698226 12.436470 12.900153 12.055955 7.856784 7.735465 6.670560 6.563185 2.634419 3.207157 2.553870 3.112840 0.000000 4.682923 5.231212 9.123204 9.735516 10.287306 11.106435 11.593412 12.070695 7.853511 6.650152 5.363843 3.503968 2.194546 1.104399 8.994428 9.982819 9.126482 10.092944 10.545648 11.637562 11.037966 11.548046 12.421708 13.030298 12.359864 8.194939 7.680773 6.605265 6.966878 3.827550 3.832401 2.531470 2.529879 1.785404 0.000000 4.214796 4.415955 8.668882 9.337971 9.688734 10.804612 11.109265 11.627762 7.243283 6.240250 4.773780 2.810652 2.201672 1.105947 8.734048 9.418944 8.866166 9.470212 9.784000 11.359335 10.897346 11.212174 11.849405 12.654481 11.781345 7.383198 7.018660 6.470469 6.596765 3.182986 2.644839 3.113426 2.545752 1.788657 1.784595 0.000000 2.3704169 0.1898966 0.1814538 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= 179 179 179 179 179 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7134 LenP2D= 23072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.74D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 178 178 178 178 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.710807597257 -619.850888780651 -0.140081183395 -619.995134852998 -0.144246072347 -618.966684272672 1.028450580326 -619.984291652612 -1.017607379940 -620.106301299956 -0.122009647343 -620.107223729837 -0.000922429881 -620.107462693962 -0.000238964125 -620.107487395344 -0.000024701383 -620.107777162110 -0.000289766765 -620.107777632246 -0.000000470136 -620.107777532754 0.000000099492 -620.107777888220 -0.000000355467 -620.107777916928 -0.000000028708 -620.107777917546 -0.000000000618 -620.107777917700 -0.000000000154 -620.107777917713 -0.000000000013 -620.107777918 17 6.174047293157e+02 -3.251447914151e+03 1.110362417420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.18599898e-03 5.83656430e-01 8.91721787e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1 1 1 1 0.006364494 0.019210653 0.008127681 -0.011781620 -0.067236170 -0.016162034 -0.003113333 -0.007554967 0.003903261 -0.002075594 0.004602085 -0.002965247 0.000571441 0.000254399 -0.004784442 0.002454109 0.006638195 0.004852676 0.006332333 -0.006265689 -0.001038504 0.006201376 0.002364658 -0.000501014 0.002521221 -0.004539714 -0.008030202 0.007891672 0.004479362 0.001026583 0.012137834 0.056818605 0.011340630 -0.001235023 0.004366446 0.001936229 0.001425625 -0.002401352 -0.005753075 -0.006504316 -0.001099246 -0.003254342 0.000050473 -0.001299792 0.002338695 0.000494585 -0.002871922 0.001364453 -0.000586699 0.001915083 -0.000063256 -0.001537189 -0.000727927 -0.001423639 -0.000367281 0.000349174 0.003002116 0.000693145 0.001239148 0.000992178 -0.000502012 -0.000292798 -0.002243038 -0.001096962 0.001624996 -0.001255715 0.001421001 -0.001023791 -0.000122882 0.001542283 0.000679402 -0.000410827 -0.001169125 -0.001120824 0.001668292 0.000903096 0.001349537 0.001367981 -0.000247855 0.002400463 -0.000051433 0.000426747 -0.003150104 0.000456851 -0.004641108 -0.005685935 -0.002599809 -0.007016663 -0.002866041 -0.000695028 -0.003311440 -0.001554869 -0.000260684 -0.000174997 0.000733102 0.003219605 -0.000869628 0.000867980 0.003428787 -0.001594069 0.004877167 0.004235517 -0.002858414 0.000228018 -0.004442134 -0.000748103 -0.005307333 0.002795769 0.067236170 0.009564300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.116232101530 -620.116268536585 -0.000036435054 -620.116268593119 -0.000000056534 -620.116268661113 -0.000000067994 -620.116268698807 -0.000000037694 -620.116268708221 -0.000000009414 -620.116268708590 -0.000000000370 -620.116268708588 0.000000000003 -620.116268709 8 6.168570380638e+02 -3.227858133584e+03 1.098919336141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13243 0.85925 0.95247 0.89964 0.99863 1.18878 1.22189 0.19585 0.38341 0.43425 1.13253 0.85916 0.97586 0.85438 1.28206 1.05348 1.04263 0.42614 0.24087 0.37615 1.17435 0.81413 0.72273 0.55493 0.85867 0.86234 0.88667 -0.00631 -0.00759 0.10000 1.17430 0.81422 0.72210 0.63637 0.87770 0.89026 0.88744 0.10534 0.16173 0.17906 1.17431 0.81420 0.72196 0.63688 0.86211 0.88032 0.91056 0.07231 0.15710 0.21853 1.17430 0.81424 0.72221 0.63083 0.85686 0.88403 0.91095 0.06606 0.14686 0.19786 1.17430 0.81424 0.72256 0.62732 0.87402 0.88730 0.89060 0.11267 0.12804 0.17092 1.17431 0.81428 0.72381 0.62041 0.89115 0.86503 0.89463 0.14765 0.08285 0.16858 1.17429 0.81419 0.72151 0.65625 0.85358 0.88284 0.92243 0.06807 0.12746 0.22292 1.17423 0.81415 0.72448 0.65896 0.84767 0.90720 0.93389 0.07543 0.16349 0.22936 1.17469 0.81388 0.80672 0.26495 0.87967 0.82036 0.71898 0.05648 0.07090 0.15771 1.17445 0.81415 0.75035 0.61301 0.68181 0.96081 0.93044 0.02756 0.17703 0.13854 1.17428 0.81431 0.72803 0.59804 0.86101 0.92671 0.87699 0.06563 0.18666 0.13063 1.17425 0.81440 0.72387 0.68778 0.86405 0.91853 0.92115 0.13452 0.21561 0.22505 0.51517 0.30012 0.51257 0.29899 0.51774 0.27217 0.51500 0.28463 0.51268 0.29649 0.51506 0.28807 0.51331 0.29731 0.51354 0.29477 0.51508 0.28820 0.51538 0.28620 0.51329 0.29878 0.51270 0.28148 0.51088 0.25552 0.50574 0.26187 0.51059 0.23272 0.51569 0.26752 0.50972 0.26437 0.51237 0.27622 0.51222 0.25468 0.51048 0.28075 0.51027 0.26530 0.50988 0.27262 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 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 H H H H -0.266591 -0.243265 0.040080 -0.448522 -0.448285 -0.404214 -0.401990 -0.382701 -0.443534 -0.528848 0.235649 -0.268146 -0.362290 -0.679211 0.184711 0.188448 0.210090 0.200366 0.190824 0.196870 0.189385 0.191693 0.196718 0.198424 0.187931 0.205826 0.233597 0.232388 0.256691 0.216795 0.225902 0.211414 0.233095 0.208771 0.224424 0.217507 0.00000 -8.68210175e-02 5.98822169e-01 9.64671337e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2207 1.5221 0.2452 1.5574 -76.8975 -92.2004 -85.9466 -3.5436 -1.3973 -2.0368 8.1173 -7.1856 -0.9317 -3.5436 -1.3973 -2.0368 -69.5340 -16.1371 -0.5234 8.8809 1.9739 6.3147 -3.0265 -6.4265 1.0255 2.7557 -7006.9487 -543.9407 -267.2453 -46.5684 -29.6287 -17.2048 -49.2273 -5.4971 -51.2179 -1325.2359 -1239.6630 -131.5931 -25.0746 -6.6838 -5.1402 0 -620.1162687 8.788E-9 1.07E-5 6.0350309,-5.3422996,-0.6927313,-2.6345479,-1.0388833,-1.5142773 C01 [X(C12H22O2)] -0.086821 0.5988222 0.0964671 @ 0.000053517 -0.000030165 -0.000025370 0.000009144 -0.000003341 -0.000004347 0.000000872 0.000023868 0.000005798 -0.000009543 -0.000017199 -0.000002753 0.000006416 -0.000007646 0.000000174 0.000005176 -0.000001405 0.000001237 -0.000003109 0.000003727 0.000001153 -0.000002941 0.000002410 0.000002212 -0.000002237 -0.000000633 0.000001851 -0.000012472 -0.000013512 -0.000005760 -0.000032502 0.000041820 0.000024197 -0.000041413 -0.000012208 0.000003641 0.000017454 0.000004404 0.000004427 -0.000012199 -0.000005625 0.000002370 -0.000000134 0.000000953 -0.000000143 0.000000198 0.000001602 0.000001047 0.000000394 0.000002643 0.000005015 0.000000066 0.000003504 -0.000002298 0.000000768 0.000000708 -0.000003393 -0.000002701 0.000000443 0.000004961 -0.000000609 0.000002561 0.000004823 0.000001871 0.000003313 0.000000872 0.000000895 0.000001674 -0.000002641 0.000000248 0.000002309 0.000003732 0.000001126 -0.000000436 -0.000000071 -0.000002109 -0.000003620 -0.000002731 0.000004197 -0.000000163 -0.000003198 0.000001143 0.000004717 0.000002784 0.000006288 0.000001994 0.000002254 0.000006401 -0.000001890 -0.000001470 0.000003609 -0.000001509 -0.000005627 -0.000003293 -0.000002481 -0.000001242 -0.000000659 0.000000781 -0.000001753 0.000002511 -0.000002403 -0.000003390 0.000001135 0.000000054 -0.000001001 0.000002495 0.000000751 -0.000005359 176.12719999999996 AuxInfo=1/0/N:14,13,8,6,7,4,5,9,10,12,3,11,2,1/E:(4,5)(6,7)/CRV:12.3,13.1/rA:36OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000251209 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,8,6,7,4,5,9,10,12,3,11,2,1/E:(4,5)(6,7)/CRV:12.3,13.1/rA:36OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6330.inp" -scrdir="/scratch/" chk=000251209-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 000251209 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 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 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 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 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 (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| 0.000354 0.000078 0.109582 0.028782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.897654e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 891.9654818983 184 424 184 55 55 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 36 36 36 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,8,6,7,4,5,9,10,12,3,11,2,1/E:(4,5)(6,7)/CRV:12.3,13.1/rA:36OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334567 0.000000 4.969668 4.429598 0.000000 5.291839 5.375359 1.552030 0.000000 6.245363 5.294750 1.551805 2.543231 0.000000 6.763067 6.812658 2.571674 1.547721 2.976632 0.000000 7.534347 6.749075 2.573845 2.982422 1.546916 2.549276 0.000000 7.742515 7.396664 3.012387 2.557824 2.553653 1.546749 1.547160 0.000000 3.712728 2.959490 1.548556 2.582315 2.546062 3.957799 3.935390 4.443369 0.000000 2.401490 2.478355 2.591499 3.133896 3.945941 4.569554 5.162208 5.450688 1.545423 0.000000 1.401186 1.253217 3.932827 4.592505 5.080656 6.064328 6.442877 6.858444 2.551649 1.520035 0.000000 1.494790 2.768999 6.334466 6.752088 7.509877 8.239223 8.872123 9.165228 4.966533 3.793280 2.464023 0.000000 2.497664 3.377438 7.042668 7.580032 8.259419 8.982177 9.563216 9.956039 5.771078 4.511128 3.249048 1.535267 0.000000 3.866200 4.536013 8.507813 9.067310 9.659123 10.495015 11.010875 11.437996 7.169627 5.988991 4.631771 2.541190 1.544955 0.000000 5.170129 4.627708 1.114286 2.169044 2.167138 2.812028 2.811862 3.379576 2.169894 2.798722 4.140398 6.524666 7.002029 8.498717 0.000000 5.378752 5.502903 2.177781 1.111395 2.819499 2.183190 3.393674 2.837831 2.793635 3.457718 4.748657 6.780271 7.795821 9.217971 3.084009 0.000000 4.721054 5.233651 2.199499 1.107498 3.511342 2.182877 3.988394 3.512079 2.837921 2.794615 4.260288 6.212887 6.980374 8.483869 2.507514 1.780966 0.000000 6.397439 5.070447 2.189198 3.505683 1.108308 3.984959 2.192051 3.515766 2.763033 4.186997 5.104420 7.540013 8.177956 9.519596 2.497164 3.827419 4.357575 0.000000 6.356189 5.425280 2.179546 2.820409 1.111155 3.386775 2.180508 2.831103 2.762608 4.237228 5.243435 7.566613 8.486094 9.826315 3.083937 2.641215 3.835219 1.779891 0.000000 7.209171 7.543132 3.528355 2.190198 3.982470 1.107632 3.512528 2.192470 4.765433 5.206635 6.685940 8.692890 9.495081 10.997175 3.820801 2.505862 2.514882 5.033365 4.213607 0.000000 6.942199 6.991413 2.850824 2.180306 3.389263 1.110239 2.827751 2.178635 4.286398 4.727729 6.241313 8.419283 8.985731 10.523779 2.636630 3.095511 2.495329 4.220136 4.069925 1.779630 0.000000 7.725526 6.927370 2.853670 3.394971 2.180917 2.829069 1.110083 2.179623 4.265450 5.325703 6.624996 9.064704 9.590228 11.059442 2.637418 4.076207 4.223036 2.506270 3.094281 3.839338 2.654655 0.000000 8.414179 7.443015 3.529843 3.987575 2.189736 3.512439 1.107531 2.192977 4.731873 6.078876 7.264485 9.697861 10.418726 11.826623 3.820157 4.219876 5.036492 2.528307 2.501906 4.358417 3.838683 1.780096 0.000000 8.751638 8.437634 4.017784 3.518728 3.515779 2.192376 2.193159 1.107519 5.499074 6.450229 7.888081 10.192158 10.932412 12.432262 4.203434 3.847961 4.351984 4.359723 3.841946 2.535890 2.500615 2.501864 2.538163 0.000000 7.889385 7.564944 3.420958 2.837709 2.833122 2.179970 2.180249 1.110115 4.631925 5.718405 7.044094 9.275427 10.209272 11.647879 4.064664 2.666007 3.839431 3.841170 2.657903 2.503763 3.091901 3.092498 2.503176 1.780960 0.000000 3.888558 3.219380 2.182197 2.828845 2.803011 4.250400 4.234852 4.598762 1.109346 2.179645 2.872146 5.051901 6.093333 7.398587 3.089343 2.583549 3.192859 3.136391 2.558278 4.926719 4.820179 4.806379 4.901566 5.701887 4.516891 0.000000 4.038630 2.611298 2.184620 3.531155 2.727975 4.750879 4.187900 5.021183 1.107011 2.165628 2.681720 5.083801 5.738795 7.059126 2.525509 3.788454 3.857294 2.479679 3.025885 5.662118 4.972250 4.414559 4.841424 6.037992 5.259952 1.774144 0.000000 2.883857 2.971135 2.760379 3.369022 4.184353 4.584383 5.214443 5.558077 2.180578 1.110495 2.129379 4.213997 4.576375 6.105744 2.507487 3.991036 2.914103 4.350376 4.727619 5.272560 4.475584 5.144519 6.192243 6.456964 6.025504 3.092023 2.577932 0.000000 2.428210 3.297281 2.948166 2.910692 4.378295 4.362509 5.455420 5.431372 2.214826 1.102660 2.142915 3.913937 4.783339 6.247447 3.280009 3.097984 2.304426 4.849551 4.553268 4.782227 4.616819 5.700356 6.418472 6.409756 5.614236 2.514803 3.099449 1.773386 0.000000 2.059513 3.753521 6.960845 7.167712 8.176121 8.650626 9.504797 9.647183 5.645238 4.437312 3.287231 1.102931 2.196038 2.814914 7.223371 7.097794 6.552144 8.316524 8.155196 8.980150 8.889503 9.755977 10.349865 10.668869 9.687859 5.606227 5.911727 4.922245 4.298753 0.000000 2.125765 2.434191 6.425617 6.990150 7.424305 8.512529 8.873236 9.280031 4.942210 4.052800 2.583060 1.105284 2.189438 2.825811 6.712429 6.927246 6.610050 7.357759 7.385517 9.031881 8.769126 9.134270 9.605183 10.343173 9.319697 4.895275 4.902125 4.616957 4.329646 1.812260 0.000000 2.694002 4.036618 7.130113 7.519820 8.467245 8.843428 9.663139 9.945304 6.016848 4.602666 3.615025 2.165842 1.106407 2.187852 6.995082 7.819692 6.792214 8.474528 8.771427 9.285965 8.764538 9.624056 10.589598 10.869149 10.262334 6.431286 6.117059 4.497019 4.726663 2.532541 3.092728 0.000000 2.759536 2.891423 6.645058 7.379347 7.780779 8.738816 9.080452 9.621933 5.397535 4.266922 3.022438 2.164262 1.105583 2.184982 6.508407 7.688039 6.874318 7.577083 8.092405 9.361812 8.676785 9.035162 9.900792 10.582864 9.943697 5.848304 5.188890 4.202970 4.777817 3.095898 2.504632 1.783506 0.000000 4.174251 5.242081 9.051272 9.453745 10.253589 10.894189 11.596122 11.901808 7.720551 6.478860 5.173216 2.811724 2.203917 1.106340 9.108429 9.530271 8.806737 10.208337 10.357353 11.301124 10.972723 11.698226 12.436470 12.900153 12.055955 7.856784 7.735465 6.670560 6.563185 2.634418 3.207157 2.553870 3.112840 0.000000 4.682923 5.231212 9.123204 9.735517 10.287307 11.106435 11.593412 12.070695 7.853511 6.650151 5.363843 3.503968 2.194545 1.104399 8.994428 9.982819 9.126482 10.092944 10.545648 11.637562 11.037966 11.548046 12.421708 13.030299 12.359864 8.194939 7.680773 6.605265 6.966878 3.827550 3.832401 2.531470 2.529878 1.785404 0.000000 4.214796 4.415955 8.668882 9.337971 9.688734 10.804612 11.109266 11.627762 7.243283 6.240249 4.773780 2.810652 2.201672 1.105947 8.734048 9.418944 8.866166 9.470212 9.783999 11.359335 10.897346 11.212174 11.849405 12.654481 11.781344 7.383198 7.018661 6.470469 6.596765 3.182986 2.644839 3.113426 2.545752 1.788657 1.784594 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,8,6,7,4,5,9,10,12,3,11,2,1/E:(4,5)(6,7)/CRV:12.3,13.1/rA:36OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3704165 0.1898966 0.1814538 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= 8256 NPrTT= 40830 LenC2= 7134 LenP2D= 23072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.74D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.727196912564 -619.857294310502 -0.130097397938 -619.943268209283 -0.085973898781 -619.203266464446 0.740001744837 -620.046709683388 -0.843443218943 -620.102870228127 -0.056160544738 -620.115750944893 -0.012880716766 -620.116369128833 -0.000618183941 -620.116412360842 -0.000043232009 -620.116326074764 0.000086286078 -620.116326125490 -0.000000050726 -620.116326290639 -0.000000165149 -620.116326346672 -0.000000056033 -620.116326382000 -0.000000035328 -620.116326383625 -0.000000001625 -620.116326383647 -0.000000000022 -620.116326383658 -0.000000000012 -620.116326384 17 6.168567672307e+02 -3.227857895501e+03 1.098919319988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024912. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.34D+02 4.86D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 8.95D+01 3.63D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 1.18D-01 3.53D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 4.69D-05 5.71D-04. 45 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 1.99D-09 3.35D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 7.33D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.234 2.175 123.002 2.200 0.064 106.366 213.033 3.547 223.857 4.501 1.296 184.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1651.900S Wed Feb 7 16:27:06 2018 -18.79848 -18.75430 -10.02206 -9.94845 -9.90684 -9.89864 -9.89452 -9.89005 -9.88949 -9.88502 -9.88415 -9.88411 -9.88390 -9.88287 -0.99871 -0.92238 -0.75165 -0.72237 -0.70608 -0.66468 -0.65971 -0.62666 -0.57819 -0.54376 -0.53784 -0.51372 -0.49035 -0.48658 -0.44662 -0.42476 -0.41980 -0.40546 -0.39453 -0.39296 -0.38063 -0.37829 -0.37619 -0.35940 -0.35138 -0.34115 -0.32996 -0.32367 -0.31555 -0.31378 -0.30394 -0.29814 -0.29521 -0.28998 -0.28500 -0.27964 -0.26565 -0.25155 -0.24831 -0.24740 -0.22212 -0.03981 0.05128 0.08672 0.09351 0.09870 0.10528 0.10634 0.11064 0.11540 0.11740 0.11838 0.13709 0.13806 0.14310 0.15322 0.15610 0.16152 0.16891 0.17111 0.17701 0.18398 0.18880 0.19058 0.19217 0.20179 0.20326 0.20715 0.20959 0.21252 0.21679 0.22183 0.22374 0.23442 0.23883 0.25188 0.26147 0.27190 0.27418 0.27874 0.28223 0.29125 0.30357 0.30593 0.31479 0.32000 0.32696 0.33681 0.34470 0.35274 0.36118 0.37295 0.37567 0.38165 0.38413 0.40611 0.41079 0.42579 0.44505 0.45304 0.46739 0.47443 0.48632 0.49427 0.50350 0.50611 0.52551 0.53676 0.54771 0.56215 0.59276 0.64834 0.70564 0.71356 0.73611 0.76530 0.77809 0.80696 0.83776 0.84995 0.86348 0.88050 0.89988 0.91109 0.92923 0.95668 0.95730 0.96727 0.99677 1.00513 1.02623 1.02966 1.04454 1.05004 1.05917 1.08325 1.10656 1.11519 1.12706 1.13796 1.15576 1.16094 1.16583 1.18279 1.19968 1.20666 1.21798 1.23653 1.28582 1.34314 1.36663 1.42041 1.44799 1.53115 1.67946 1.73644 22.40661 22.48412 22.48925 22.58223 22.58853 22.61013 22.63953 22.64671 22.67581 22.68134 22.69642 22.70179 41.51528 41.55267 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 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 H H H H -0.266622 -0.243336 0.039698 -0.448345 -0.448340 -0.404239 -0.401861 -0.382798 -0.443507 -0.528875 0.235829 -0.268199 -0.362215 -0.679292 0.184791 0.188472 0.210097 0.200377 0.190846 0.196867 0.189394 0.191694 0.196718 0.198425 0.187951 0.205849 0.233606 0.232394 0.256696 0.216794 0.225904 0.211405 0.233077 0.208794 0.224429 0.217523 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 -0.266622 -0.243336 0.224489 -0.049776 -0.057117 -0.017978 -0.013450 0.003578 -0.004051 -0.039784 0.235829 0.174499 0.082267 -0.028545 0.00000 -8.54378161e-02 -5.97886330e-01 1.02911560e-01 1.74233849e+02 2.17463696e+00 1.23001951e+02 2.19967357e+00 6.36655035e-02 1.06365533e+02 -16.2413 -5.9068 -0.0006 0.0005 0.0006 11.4536 14.9811 32.3586 44.8007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.7580 30.4288 44.2906 72.9875 80.7583 86.4194 104.7271 167.7321 185.1279 221.6032 223.1379 237.1483 278.8505 307.6110 321.1517 374.7296 425.4863 432.0821 439.8402 498.6646 543.5442 579.6509 665.9973 754.8055 765.5054 782.0713 783.7300 826.6415 843.2640 868.1540 881.1869 891.1153 899.4896 912.3248 955.2481 962.2460 980.7138 1045.4022 1048.3958 1052.9959 1058.2183 1080.7945 1099.3226 1108.9161 1118.1354 1122.3133 1143.3657 1161.5643 1177.6501 1187.8497 1244.4521 1245.8387 1252.5035 1257.6868 1268.4769 1283.5693 1288.8205 1302.5675 1308.5371 1319.1003 1333.5750 1336.8639 1340.0278 1341.1748 1355.3621 1362.2242 1367.3845 1392.9189 1442.5394 1452.6207 1458.9790 1461.0685 1462.7702 1468.0231 1472.0209 1476.9018 1477.3856 1480.3093 1487.8318 1640.1645 2925.8550 2950.8169 2956.3571 2962.5118 2962.8766 2963.9474 2971.1443 2978.1781 2980.0441 2999.9279 3016.0789 3019.0481 3021.0355 3024.5008 3026.4235 3035.2722 3039.8974 3048.2689 3074.6050 3076.4703 3082.2590 3100.9347 3.5343 3.4617 4.2069 3.4189 2.2762 2.5738 2.6155 2.6051 3.8910 1.6136 1.2440 2.9839 2.9313 2.8595 2.0077 3.1710 2.0130 2.9156 3.0550 2.9360 2.1200 3.1621 3.4510 1.4556 1.3669 1.4922 1.7248 3.5905 1.9181 1.8505 1.6201 1.4459 1.5926 1.9654 4.0038 2.4595 1.6049 3.0085 2.9525 1.6652 1.1875 1.6213 2.1747 2.2109 2.5088 2.0795 2.3393 1.6934 1.6697 1.5137 1.2974 1.2405 1.2611 1.2654 1.2293 1.2160 1.1063 1.2838 1.3736 1.2529 1.3937 1.4644 1.5008 1.5734 1.4615 1.5335 1.4962 1.2043 1.0859 1.0950 1.0883 1.0895 1.0893 1.0825 1.0881 1.0514 1.0937 1.0424 1.0823 9.0042 1.0812 1.0624 1.0624 1.0617 1.0601 1.0670 1.0654 1.0359 1.0627 1.0602 1.0964 1.0577 1.0992 1.0948 1.1014 1.1002 1.1019 1.1008 1.1020 1.0941 1.0990 1.1083 0.0001 0.0019 0.0049 0.0107 0.0087 0.0113 0.0169 0.0432 0.0786 0.0467 0.0365 0.0989 0.1343 0.1594 0.1220 0.2623 0.2147 0.3207 0.3482 0.4302 0.3690 0.6260 0.9019 0.4886 0.4719 0.5377 0.6242 1.4456 0.8036 0.8217 0.7412 0.6765 0.7592 0.9638 2.1526 1.3417 0.9095 1.9372 1.9120 1.0878 0.7835 1.1158 1.5484 1.6018 1.8480 1.5432 1.8018 1.3461 1.3643 1.2584 1.1838 1.1345 1.1657 1.1793 1.1654 1.1804 1.0827 1.2834 1.3858 1.2845 1.4603 1.5420 1.5879 1.6674 1.5818 1.6766 1.6482 1.3766 1.3314 1.3614 1.3649 1.3704 1.3733 1.3745 1.3892 1.3512 1.4064 1.3458 1.4116 14.2715 5.4531 5.4503 5.4710 5.4902 5.4829 5.5225 5.5412 5.4134 5.5604 5.6214 5.8763 5.6798 5.9106 5.9006 5.9437 5.9718 5.9995 6.0268 6.1378 6.1013 6.1515 6.2788 0.5357 0.1027 0.8981 0.3224 0.7896 0.6265 1.3502 0.6186 0.7217 0.5290 0.2229 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