Gaussian 09 GINC-KIMIK2070 CBGUSER 000276985 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:13,11,10,8,7,6,5,4,9,12,3,2,1/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5;s2;s7;s8;s1s9;s10;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19489.inp" -scrdir="/scratch/" chk=000276985.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 000276985 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 12 38 3 9 21 4 5 14 6 15 16 8 17 18 7 19 20 10 22 23 11 24 25 12 26 27 13 28 29 30 31 32 33 34 35 36 37 1.4346 0.9762 1.5025 1.4916 1.0266 1.5441 1.5468 1.1256 1.534 1.1085 1.1082 1.5339 1.1064 1.1077 1.5351 1.1084 1.1075 1.535 1.1083 1.1074 1.5273 1.1102 1.1063 1.5388 1.112 1.1114 1.5269 1.1075 1.1081 1.0957 1.0954 1.0955 1.1039 1.1055 1.0958 1.0958 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 9 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 8 8 17 4 4 4 7 7 19 6 6 6 10 10 22 5 5 5 11 11 24 2 2 2 12 12 26 7 7 7 13 13 28 8 8 8 30 30 31 1 1 1 9 9 33 10 10 10 35 35 36 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 38 9 21 21 4 5 14 5 14 14 6 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 9 33 34 33 34 34 35 36 37 36 37 37 110.6054 112.7325 109.8988 109.3427 109.4704 109.4116 111.1869 111.5216 108.016 107.2213 113.2476 109.7608 109.0887 109.6925 109.4823 105.2582 113.7344 108.9351 108.9588 109.9761 109.1142 105.8157 113.508 108.9779 110.0126 109.6073 109.1617 105.2446 112.529 109.8221 109.309 109.762 109.5285 105.6578 111.7316 109.1831 110.1422 110.1262 109.8197 105.6584 107.875 109.1634 114.0254 109.6689 109.7272 106.3357 111.756 109.8441 109.7646 109.7548 109.7666 105.7802 111.0303 111.7353 111.6195 107.4391 107.3214 107.4663 109.5556 109.9604 102.8382 111.9874 112.5666 109.5454 111.6654 111.1691 111.6527 107.3836 107.371 107.3639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 9 9 9 21 21 21 3 3 3 21 21 21 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 3 3 3 3 3 3 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 33 34 4 5 14 4 5 14 12 26 27 12 26 27 6 15 16 6 15 16 6 15 16 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 11 24 25 11 24 25 11 24 25 10 22 23 10 22 23 10 22 23 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 67.7889 -55.6963 -172.3009 155.8337 -81.6774 36.5681 33.5866 156.0755 -85.679 168.8008 49.6913 -69.0541 -68.6396 172.2509 53.5054 -78.2538 44.7043 159.5534 160.5248 -76.5171 38.3319 42.9496 165.9076 -79.2433 -58.8858 178.0634 63.0701 62.3698 -60.681 -175.6743 -179.5765 57.3727 -57.6206 -69.5481 168.0017 53.0928 167.4561 45.0059 -69.9029 52.425 -70.0251 175.066 177.7418 55.6781 -59.9159 -59.7788 178.1575 62.5635 55.872 -66.1918 178.2143 -73.0307 49.5593 165.0449 49.0706 171.6606 -72.8538 163.8599 -73.5502 41.9354 -179.9814 -57.914 57.9916 57.3948 179.4622 -64.6321 -58.1815 63.8859 179.7916 179.7423 59.8133 -60.5557 -58.7375 -178.6665 60.9646 57.2155 -62.7135 176.9176 178.8125 -58.9041 65.0485 -62.4002 59.8833 -176.1641 54.0545 176.3379 -59.7095 -60.1622 179.9318 60.0594 177.7191 57.8132 -62.0592 61.8636 -58.0423 -177.9147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40251 LenC2= 7578 LenP2D= 24429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.23D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00215 0.00250 0.00267 0.00308 0.00322 0.00349 0.00399 0.00413 0.00435 0.00505 0.01074 0.01572 0.03242 0.03303 0.03402 0.03538 0.03548 0.03677 0.04074 0.04265 0.04702 0.04750 0.04775 0.04779 0.04822 0.04843 0.04915 0.05069 0.05446 0.05477 0.05482 0.05534 0.05562 0.05828 0.06031 0.08303 0.08391 0.08597 0.08676 0.08800 0.08887 0.08992 0.11718 0.11900 0.12165 0.12224 0.12399 0.12477 0.12511 0.12534 0.12589 0.13937 0.15834 0.15919 0.15996 0.16002 0.16017 0.16039 0.16310 0.17464 0.18122 0.21096 0.21807 0.21912 0.21976 0.21989 0.22834 0.24024 0.24811 0.27011 0.27578 0.28552 0.28623 0.28938 0.29079 0.29197 0.29468 0.29745 0.30872 0.31536 0.32134 0.32381 0.32477 0.32599 0.32764 0.32782 0.32797 0.32816 0.32858 0.32877 0.32900 0.32966 0.33014 0.33073 0.33169 0.33201 0.33721 0.33956 0.34140 0.34155 0.34172 0.34196 0.34355 0.35544 0.41821 0.43348 0.52068 RFO step: Lambda=-1.93140853D-09. 1 2 0.00032897 0.00000009 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 2.78079 1.87160 2.81331 2.79014 1.94463 2.92955 2.93836 2.11788 2.93282 2.09347 2.09168 2.91934 2.09835 2.09779 2.92925 2.09664 2.09912 2.92285 2.09552 2.09687 2.91732 2.09136 2.09330 2.91192 2.09454 2.11209 2.91835 2.09689 2.09372 2.08973 2.09222 2.09193 2.09634 2.08715 2.09103 2.08928 2.09097 1.90104 2.03092 1.93970 1.93692 1.90781 1.93872 1.92474 1.94889 1.88546 1.85705 2.01743 1.88991 1.88936 1.89753 1.90668 1.85634 2.00769 1.88442 1.90499 1.91681 1.89575 1.84753 2.01858 1.88456 1.91932 1.89456 1.89713 1.84135 1.99378 1.92283 1.89286 1.90488 1.89486 1.84882 1.96143 1.89108 1.91653 1.92573 1.90541 1.86098 1.92157 1.89265 1.98578 1.90114 1.89739 1.86302 1.96473 1.90344 1.91705 1.91309 1.90681 1.85551 1.94571 1.94188 1.93716 1.88012 1.88000 1.87594 1.95909 1.95259 1.81654 1.91162 1.93039 1.89084 1.93725 1.94739 1.93640 1.88109 1.87706 1.88183 1.11896 -1.03829 -3.07609 2.79266 -1.33224 0.72224 0.55316 2.71145 -1.51726 3.01772 0.93929 -1.13074 -1.02462 -3.10304 1.11012 -1.24014 0.89282 2.89854 2.89077 -1.25945 0.74627 0.85457 2.98753 -1.28994 -1.10252 3.03352 1.03296 1.03211 -1.11503 -3.11559 3.08549 0.93834 -1.06222 -1.08193 3.07551 1.07472 3.07237 0.94661 -1.05417 1.05339 -1.07236 -3.07314 3.01656 0.88413 -1.14214 -1.13687 3.01389 0.98761 0.87612 -1.25631 3.00060 -1.05047 1.10083 3.11702 1.06992 -3.06196 -1.04577 3.06447 -1.06741 0.94878 -3.03748 -0.91023 1.11681 1.08473 -3.07121 -1.04417 -0.92289 1.20436 -3.05179 3.13864 1.03944 -1.04871 -1.03187 -3.13107 1.06396 1.00784 -1.09136 3.10368 3.07205 -1.03116 1.05167 -1.13791 1.04207 3.12490 0.88593 3.06591 -1.13445 -1.03723 -3.13565 1.04877 3.12418 1.02577 -1.07300 1.09745 -1.00096 -3.09973 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00028 -0.00029 -0.00028 0.00012 0.00013 0.00009 0.00015 0.00016 0.00012 0.00014 0.00015 0.00012 -0.00013 -0.00014 -0.00016 -0.00012 -0.00013 -0.00015 -0.00011 -0.00013 -0.00015 -0.00021 -0.00016 -0.00017 -0.00022 -0.00018 -0.00018 -0.00019 -0.00014 -0.00015 -0.00012 -0.00010 -0.00011 -0.00010 -0.00009 -0.00009 -0.00006 -0.00005 -0.00005 0.00014 0.00013 0.00012 0.00011 0.00010 0.00009 0.00010 0.00010 0.00009 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00008 -0.00007 -0.00006 -0.00010 -0.00009 -0.00008 -0.00007 -0.00006 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00005 0.00004 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 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 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00029 0.00030 -0.00028 -0.00030 -0.00031 -0.00040 -0.00042 -0.00043 -0.00040 -0.00041 -0.00039 -0.00027 -0.00028 -0.00027 0.00004 0.00007 0.00004 0.00008 0.00010 0.00008 0.00006 0.00009 0.00006 -0.00005 -0.00007 -0.00009 -0.00005 -0.00007 -0.00009 -0.00004 -0.00006 -0.00008 -0.00030 -0.00025 -0.00028 -0.00032 -0.00027 -0.00029 -0.00030 -0.00025 -0.00028 -0.00012 -0.00010 -0.00011 -0.00010 -0.00008 -0.00010 -0.00007 -0.00005 -0.00006 0.00010 0.00008 0.00008 0.00007 0.00006 0.00005 0.00008 0.00006 0.00006 -0.00015 -0.00014 -0.00014 -0.00012 -0.00011 -0.00011 -0.00013 -0.00011 -0.00012 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00009 -0.00008 -0.00006 -0.00009 -0.00008 -0.00007 -0.00011 -0.00010 -0.00008 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 2.78082 1.87160 2.81329 2.79013 1.94462 2.92955 2.93835 2.11787 2.93283 2.09348 2.09168 2.91934 2.09835 2.09780 2.92924 2.09664 2.09912 2.92286 2.09551 2.09688 2.91732 2.09136 2.09331 2.91191 2.09453 2.11209 2.91835 2.09689 2.09372 2.08973 2.09222 2.09192 2.09634 2.08715 2.09103 2.08928 2.09097 1.90102 2.03093 1.93975 1.93696 1.90784 1.93868 1.92474 1.94888 1.88547 1.85706 2.01744 1.88991 1.88936 1.89754 1.90668 1.85632 2.00766 1.88444 1.90497 1.91682 1.89575 1.84755 2.01857 1.88457 1.91933 1.89453 1.89714 1.84136 1.99377 1.92282 1.89288 1.90489 1.89487 1.84882 1.96144 1.89106 1.91653 1.92572 1.90540 1.86100 1.92159 1.89264 1.98579 1.90114 1.89738 1.86301 1.96473 1.90345 1.91705 1.91310 1.90681 1.85551 1.94571 1.94188 1.93716 1.88012 1.88000 1.87594 1.95907 1.95259 1.81653 1.91165 1.93039 1.89083 1.93725 1.94739 1.93639 1.88109 1.87706 1.88183 1.11927 -1.03800 -3.07579 2.79238 -1.33254 0.72194 0.55276 2.71103 -1.51768 3.01732 0.93889 -1.13113 -1.02489 -3.10332 1.10985 -1.24009 0.89289 2.89858 2.89086 -1.25935 0.74634 0.85463 2.98761 -1.28988 -1.10258 3.03345 1.03286 1.03206 -1.11509 -3.11568 3.08544 0.93829 -1.06230 -1.08223 3.07525 1.07444 3.07205 0.94634 -1.05446 1.05309 -1.07261 -3.07342 3.01645 0.88404 -1.14226 -1.13697 3.01381 0.98751 0.87605 -1.25636 3.00054 -1.05038 1.10091 3.11710 1.06999 -3.06190 -1.04571 3.06455 -1.06734 0.94884 -3.03763 -0.91037 1.11667 1.08460 -3.07132 -1.04428 -0.92302 1.20424 -3.05191 3.13861 1.03941 -1.04874 -1.03193 -3.13113 1.06390 1.00780 -1.09140 3.10364 3.07196 -1.03124 1.05160 -1.13800 1.04199 3.12483 0.88582 3.06581 -1.13454 -1.03722 -3.13564 1.04877 3.12418 1.02576 -1.07301 1.09745 -1.00096 -3.09974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001495 0.000329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.209511e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 12 38 3 9 21 4 5 14 6 15 16 8 17 18 7 19 20 10 22 23 11 24 25 12 26 27 13 28 29 30 31 32 33 34 35 36 37 1.4715 0.9904 1.4887 1.4765 1.0291 1.5502 1.5549 1.1207 1.552 1.1078 1.1069 1.5448 1.1104 1.1101 1.5501 1.1095 1.1108 1.5467 1.1089 1.1096 1.5438 1.1067 1.1077 1.5409 1.1084 1.1177 1.5443 1.1096 1.1079 1.1058 1.1072 1.107 1.1093 1.1045 1.1065 1.1056 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 3 3 9 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 8 8 17 4 4 4 7 7 19 6 6 6 10 10 22 5 5 5 11 11 24 2 2 2 12 12 26 7 7 7 13 13 28 8 8 8 30 30 31 1 1 1 9 9 33 10 10 10 35 35 36 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 38 9 21 21 4 5 14 5 14 14 6 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 9 33 34 33 34 34 35 36 37 36 37 37 108.9213 116.3629 111.1365 110.9773 109.3096 111.0805 110.2796 111.6633 108.0292 106.401 115.5904 108.2838 108.2523 108.7205 109.2445 106.3605 115.0323 107.9695 109.1481 109.825 108.6184 105.8556 115.6561 107.9775 109.9691 108.5502 108.6974 105.5014 114.2351 110.1703 108.4529 109.1417 108.5673 105.9297 112.3818 108.351 109.8088 110.3359 109.1718 106.6261 110.0978 108.4409 113.7769 108.9272 108.7127 106.7433 112.5708 109.0593 109.8391 109.6121 109.2522 106.3132 111.4811 111.2616 110.991 107.7229 107.7158 107.4834 112.2475 111.8751 104.0802 109.5277 110.6034 108.3369 110.9963 111.5772 110.9473 107.7785 107.5478 107.8207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 9 9 9 21 21 21 3 3 3 21 21 21 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 7 7 7 28 28 28 29 29 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 3 3 3 3 3 3 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 9 33 34 4 5 14 4 5 14 12 26 27 12 26 27 6 15 16 6 15 16 6 15 16 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 11 24 25 11 24 25 11 24 25 10 22 23 10 22 23 10 22 23 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 64.1114 -59.4894 -176.2468 160.0075 -76.3316 41.3815 31.6937 155.3545 -86.9324 172.9023 53.8174 -64.7864 -58.7063 -177.7912 63.6049 -71.0547 51.1548 166.074 165.6292 -72.1613 42.7579 48.9631 171.1726 -73.9082 -63.1699 173.808 59.1841 59.1358 -63.8863 -178.5102 176.7853 53.7632 -60.8607 -61.9899 176.2135 61.5771 176.0336 54.237 -60.3994 60.3549 -61.4416 -176.0781 172.8364 50.6572 -65.4399 -65.1376 172.6831 56.586 50.198 -71.9812 171.9216 -60.1877 63.073 178.5921 61.3021 -175.4371 -59.918 175.5813 -61.158 54.3611 -174.0347 -52.1522 63.9885 62.1503 -175.9672 -59.8265 -52.8778 69.0047 -174.8545 179.831 59.5556 -60.0866 -59.1219 -179.3973 60.9605 57.7453 -62.5302 177.8277 176.0153 -59.0811 60.256 -65.1973 59.7064 179.0434 50.7599 175.6636 -64.9994 -59.4289 -179.6592 60.0903 179.0024 58.7721 -61.4784 62.8794 -57.3509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 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1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13229 0.85956 0.94378 0.88879 1.22662 1.13766 1.09777 0.43361 0.41197 0.30255 1.15945 0.83087 0.83639 0.82026 1.04073 1.02754 0.94861 0.25845 0.26083 0.16908 1.17440 0.81406 0.72898 0.58322 0.84090 0.86734 0.86289 0.02245 0.05015 0.03989 1.17427 0.81418 0.72102 0.65754 0.88130 0.88692 0.90164 0.15677 0.14743 0.18440 1.17431 0.81415 0.72672 0.61980 0.89965 0.87472 0.88311 0.15608 0.08264 0.16388 1.17428 0.81417 0.72226 0.63972 0.88623 0.89004 0.88595 0.09908 0.13993 0.14653 1.17429 0.81424 0.72544 0.60868 0.88589 0.88578 0.88935 0.10618 0.14721 0.11530 1.17426 0.81430 0.72427 0.59673 0.90108 0.87963 0.88665 0.16163 0.08993 0.13653 1.17435 0.81422 0.73507 0.62299 0.87445 0.87612 0.87689 0.12471 0.13683 0.14396 1.17429 0.81430 0.72616 0.59016 0.88276 0.88830 0.89050 0.11720 0.15098 0.12620 1.17423 0.81433 0.72561 0.67876 0.91034 0.90141 0.90726 0.20755 0.18673 0.20517 1.17441 0.81419 0.74775 0.59934 0.86562 0.85034 0.87203 0.13883 0.14489 0.13236 1.17423 0.81434 0.72635 0.67533 0.90709 0.91739 0.89503 0.19641 0.22098 0.17469 0.51564 0.29559 0.51316 0.25071 0.51437 0.28647 0.51476 0.29076 0.51698 0.29782 0.51392 0.28754 0.51705 0.29950 0.51048 0.24316 0.51517 0.29629 0.51511 0.28783 0.50911 0.25925 0.51771 0.27186 0.51548 0.28848 0.51327 0.27056 0.51495 0.28626 0.51616 0.28092 0.51553 0.26666 0.51579 0.27477 0.51558 0.27632 0.51652 0.27759 0.51686 0.27513 0.51497 0.27190 0.51541 0.26618 0.51479 0.27308 0.49738 0.16863 1.2395 -1.1420 -0.6428 1.8038 -85.6490 -95.5732 -82.5966 5.6885 5.4720 -0.9564 2.2906 -7.6336 5.3430 5.6885 5.4720 -0.9564 -9.4786 -37.4979 3.9105 44.5250 -21.2028 -17.9396 -8.0461 9.9464 -0.5699 12.3687 -3729.7666 -1882.3531 -466.8690 185.2069 223.5500 288.6766 -123.6145 113.4601 -104.3510 -1065.5669 -691.3503 -338.3232 -92.5563 55.8885 10.2570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,11,10,8,7,6,5,4,9,12,3,2,1/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5;s2;s7;s8;s1s9;s10;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785973 0.000000 5.015338 1.488737 0.000000 6.233724 2.479100 1.550249 0.000000 5.525724 2.509840 1.554911 2.569182 0.000000 6.572186 3.164814 2.624949 1.551983 3.971934 0.000000 6.970447 3.966913 3.231127 2.625762 4.536826 1.550091 0.000000 6.050842 3.108620 2.614786 3.114335 1.544849 4.637306 5.562216 0.000000 2.501367 1.476479 2.519618 3.819421 3.202764 4.351482 4.801914 3.980583 0.000000 8.162343 4.996332 3.883904 3.185368 4.802603 2.600649 1.546708 5.847576 5.854308 0.000000 6.835437 4.462104 3.975042 4.577694 2.566331 6.119623 6.930844 1.543781 5.037331 7.037381 0.000000 1.471532 2.473459 3.849357 4.934296 4.476240 5.339685 5.959506 4.880309 1.540919 7.166813 5.857967 0.000000 8.922874 6.158980 5.097030 4.648853 5.969059 3.968094 2.571160 7.168512 6.773693 1.544324 8.264630 8.109242 0.000000 5.107102 2.151507 1.120735 2.175957 2.158216 2.779959 2.800288 3.534974 2.680199 3.389063 4.723117 4.164234 4.357315 0.000000 6.363152 2.634205 2.169818 1.107818 2.893649 2.177050 3.553563 2.864768 4.100536 4.157129 4.362984 4.955891 5.663450 3.081588 0.000000 7.136280 3.413833 2.168708 1.106870 2.658579 2.183166 2.880523 3.199847 4.659688 2.856637 4.468247 5.885586 4.333134 2.579592 1.772913 0.000000 6.483194 3.446999 2.171650 2.819835 1.110398 4.169787 4.498527 2.187027 4.126736 4.398543 2.858578 5.497957 5.479824 2.414638 3.330930 2.469189 0.000000 4.970466 2.749807 2.186882 3.521781 1.110105 4.786883 5.188466 2.171159 2.895789 5.515925 2.721671 4.153952 6.514853 2.480936 3.877115 3.697984 1.771687 0.000000 7.550474 4.091676 3.547882 2.168534 4.730190 1.109493 2.174403 5.167381 5.371259 2.848169 6.627720 6.262151 4.236492 3.808292 2.445958 2.501106 4.836302 5.653700 0.000000 5.937432 2.884045 2.901758 2.195458 4.381457 1.110804 2.177295 4.970058 3.975439 3.537305 6.500302 4.708390 4.741076 3.123742 2.517649 3.103438 4.812350 5.066667 1.767378 0.000000 4.036784 1.029056 2.092879 2.510078 3.377806 2.720808 3.654070 3.869313 2.080100 4.895542 5.312734 2.685238 6.070643 2.640657 2.578945 3.588913 4.219074 3.748040 3.583999 2.130955 0.000000 6.196123 3.583135 2.948065 2.916276 4.266456 2.194957 1.108902 5.486568 4.113941 2.178711 6.795608 5.338522 2.828539 2.222392 3.916234 3.291912 4.304450 4.702270 3.097708 2.524149 3.403855 0.000000 7.440477 4.724798 4.215332 3.553994 5.596944 2.173220 1.109618 6.573901 5.485926 2.171758 7.983085 6.486225 2.746526 3.792128 4.342749 3.876514 5.604695 6.221023 2.487205 2.453618 4.223501 1.770969 0.000000 5.367289 2.701023 2.778586 3.344667 2.165153 4.728547 5.803168 1.106701 3.537726 6.348711 2.189871 4.137113 7.698694 3.804151 2.886949 3.750396 3.086015 2.564877 5.285107 4.814236 3.397318 5.689653 6.726918 0.000000 6.878482 3.573120 2.915029 2.823765 2.184826 4.334040 5.382805 1.107728 4.707281 5.552144 2.175664 5.600446 6.968217 3.875289 2.383057 2.724376 2.500744 3.088355 4.641801 4.789269 4.117730 5.529423 6.362300 1.775777 0.000000 2.792110 2.108041 2.723941 4.209461 2.843207 5.013281 5.401805 3.643022 1.108382 6.235949 4.416618 2.170468 7.124213 2.862317 4.505403 4.864407 3.741605 2.193095 6.028228 4.824442 2.977936 4.682266 6.207140 3.327363 4.550454 0.000000 2.680779 2.181703 2.891663 4.137948 3.775930 4.369109 4.470742 4.821305 1.117670 5.557588 5.884267 2.174554 6.261870 2.611612 4.644260 4.937160 4.509995 3.448961 5.452348 3.989762 2.522871 3.605647 5.054072 4.527083 5.490084 1.786464 0.000000 8.940188 5.566083 4.469827 3.425702 5.329392 2.785224 2.178179 6.148144 6.598710 1.109629 7.346052 7.839663 2.183248 4.202065 4.202643 2.966753 4.903633 6.177485 2.582263 3.782568 5.379937 3.091025 2.556210 6.660499 5.658225 7.012465 6.415567 0.000000 7.964759 4.714690 3.395768 2.891249 4.014115 2.887998 2.187014 5.097278 5.558247 1.107949 6.155893 6.970358 2.177347 2.918112 3.899346 2.314034 3.447116 4.722781 3.270539 3.894569 4.837270 2.512656 3.091378 5.734336 4.849223 5.756412 5.367312 1.774677 0.000000 7.431819 5.141941 4.806019 5.221669 3.532068 6.752556 7.713685 2.203734 5.789747 7.846003 1.105836 6.415364 9.146145 5.661858 4.795900 5.132334 3.860468 3.756196 7.144519 7.087022 5.904240 7.666451 8.732578 2.546400 2.520344 5.235008 6.722920 8.045924 7.004589 0.000000 7.639077 5.106840 4.326325 4.824119 2.833752 6.360679 7.014962 2.201967 5.702684 6.878684 1.107155 6.695283 8.023541 4.916086 4.762478 4.464457 2.679457 3.047461 6.823198 6.903097 5.956597 6.915818 8.102181 3.116260 2.548540 5.049212 6.421451 7.162126 5.904341 1.787196 0.000000 6.318432 4.549750 4.251517 5.159764 2.833708 6.651210 7.363256 2.198426 4.794603 7.558996 1.106999 5.534423 8.691132 4.881364 5.040445 5.169968 3.251729 2.532642 7.289642 6.933927 5.492908 7.067048 8.412132 2.551305 3.103716 3.994068 5.636600 7.998082 6.673527 1.786990 1.785402 0.000000 2.147664 2.716226 4.085804 5.094381 4.450642 5.711904 6.541796 4.501024 2.178952 7.681032 5.363292 1.109335 8.754598 4.640295 4.900066 6.012486 5.542248 4.163924 6.540710 5.128360 3.022184 6.038155 7.136525 3.601364 5.234217 2.499012 3.094388 8.262104 7.403559 5.764731 6.310278 5.037115 0.000000 2.043540 2.740010 4.180393 4.996903 5.089743 5.111443 5.771585 5.476547 2.189083 7.122981 6.614207 1.104473 8.061150 4.486745 4.975883 6.040302 6.084006 4.950945 5.961965 4.297293 2.515828 5.235626 6.130877 4.701448 6.036116 3.094445 2.549512 7.734194 7.092477 7.125306 7.448054 6.419477 1.794829 0.000000 8.391652 5.990057 4.996052 4.886668 5.844081 4.312610 2.833680 7.190234 6.371669 2.198618 8.232427 7.729545 1.106527 4.079497 5.966894 4.683102 5.396413 6.211361 4.819750 4.958917 5.988269 2.640811 3.081897 7.694131 7.160027 6.665862 5.734696 3.109691 2.548396 9.188249 8.014855 8.522536 8.455727 7.746286 0.000000 9.828604 6.971543 5.777506 5.293307 6.437186 4.795631 3.536741 7.595498 7.614976 2.205244 8.561524 9.008960 1.105599 5.070424 6.280885 4.770227 5.782292 6.998748 4.949508 5.672156 6.966546 3.835313 3.775818 8.244971 7.338498 7.858720 7.150818 2.536397 2.521057 9.434787 8.182945 9.030849 9.604941 9.029579 1.787132 0.000000 9.343271 6.696190 5.791816 5.228703 6.823886 4.254106 2.838103 7.977481 7.314963 2.197973 9.163005 8.541055 1.106496 5.090757 6.176954 5.040998 6.431005 7.389085 4.387062 4.884884 6.450703 3.212048 2.557548 8.417207 7.736108 7.792958 6.745322 2.544776 3.104175 10.010751 8.985779 9.603553 9.234780 8.357837 1.785226 1.787586 0.000000 0.990410 4.076764 5.156220 6.506826 5.397258 7.027939 7.396657 5.909259 2.718610 8.462908 6.489733 2.022748 9.211012 5.237028 6.655820 7.315355 6.325307 4.679684 8.032008 6.513929 4.540316 6.584454 7.970606 5.290139 6.840106 2.596723 2.985438 9.273169 8.144254 7.102986 7.270018 5.840271 2.413442 2.877119 8.635053 10.049960 9.727041 0.000000 0.6844958 0.3556157 0.2633713 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= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 40251 LenC2= 7574 LenP2D= 24397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.14D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -562.952357710869 -563.062063711402 -0.109706000532 -563.335759636946 -0.273695925544 -563.338455534410 -0.002695897464 -563.342163558951 -0.003708024541 -563.342201620171 -0.000038061220 -563.342207421689 -0.000005801518 -563.342213483541 -0.000006061852 -563.342213884187 -0.000000400646 -563.342213869407 0.000000014780 -563.342213944485 -0.000000075078 -563.342213946196 -0.000000001711 -563.342213946310 -0.000000000114 -563.342213946316 -0.000000000007 -563.342213946 14 5.606457148580e+02 -3.005859091652e+03 1.033883046664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772961. IVT= 117986 IEndB= 117986 NGot= 402653184 MDV= 269845004 LenX= 269845004 LenY= 269812163 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.87661472e-01 -4.49292943e-01 -2.52901137e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011143865 0.026365026 -0.003546558 0.006174819 0.002175927 -0.016305266 -0.002661062 -0.002936251 0.002233285 -0.002428437 -0.005202266 0.000808913 0.000177351 0.003975696 -0.000238385 0.000746258 0.002953757 0.006915218 0.001155019 0.002976573 0.002420947 -0.002597390 0.002229470 0.004922267 -0.002175536 -0.010157144 0.012911961 -0.000609185 -0.001861806 -0.000082174 -0.001768393 -0.003561932 0.002105625 0.004121247 0.000086370 -0.001118922 0.004132301 -0.003198990 -0.002554487 -0.003024790 -0.001153180 0.003665748 -0.002004094 0.001497933 -0.000967939 -0.000128714 0.000836887 -0.000681561 0.002130313 -0.000797279 -0.000853519 -0.001748879 -0.000523868 -0.001070087 0.001760958 0.000407372 -0.000318396 -0.002184211 0.001414963 0.000754646 0.001456339 0.001438634 0.004135808 0.000824890 -0.000135447 -0.000762749 0.002079840 0.000163815 -0.000019018 0.002439684 0.000060091 -0.002019929 0.001111366 -0.001104105 -0.000497023 -0.000159211 -0.000248320 0.003808448 0.001039113 0.002275784 0.000451978 0.000163820 0.000858216 0.001416699 0.000331547 0.000109017 -0.000800530 -0.003556616 -0.004813004 0.003685338 0.004952456 -0.003736562 -0.004299546 -0.004517824 0.003702634 -0.004410067 0.004124918 -0.006499385 0.003231318 0.003481788 -0.005655682 0.001067312 -0.004466780 0.001377223 -0.005119094 0.004839985 -0.004416576 -0.002176922 0.002866592 0.005738935 0.002432773 -0.004935618 -0.004642530 -0.009126112 0.026365026 0.004525967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -563.348263655634 -563.348275958864 -0.000012303230 -563.348275953416 0.000000005447 -563.348275969468 -0.000000016051 -563.348275970067 -0.000000000600 -563.348275970192 -0.000000000125 -563.348275970184 0.000000000008 -563.348275970 7 5.602715414583e+02 -2.996485336814e+03 1.029397423951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772961. IVT= 117986 IEndB= 117986 NGot= 402653184 MDV= 269845004 LenX= 269845004 LenY= 269812163 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755690 -13.976364 -9.938425 -9.921364 -9.916706 -9.892889 -9.889028 -9.887987 -9.887882 -9.883070 -9.880311 -9.878317 -9.875421 -0.921039 -0.820355 -0.727196 -0.707268 -0.681082 -0.655841 -0.628171 -0.602067 -0.559803 -0.549051 -0.535410 -0.507674 -0.484623 -0.446368 -0.436692 -0.421790 -0.413982 -0.393624 -0.387648 -0.380680 -0.373604 -0.371219 -0.354145 -0.350612 -0.341124 -0.329858 -0.321830 -0.315721 -0.315101 -0.310199 -0.296787 -0.284069 -0.280604 -0.274482 -0.273423 -0.268640 -0.265036 -0.258771 -0.214902 -0.166264 0.035411 0.063626 0.076637 0.084602 0.092583 0.099309 0.109597 0.111774 0.122863 0.125119 0.128820 0.133603 0.140188 0.148018 0.151070 0.156699 0.159297 0.166167 0.166624 0.176420 0.177689 0.182224 0.186048 0.187047 0.192480 0.201119 0.205127 0.210116 0.214796 0.217511 0.223156 0.229279 0.233057 0.238133 0.246874 0.253498 0.263331 0.270750 0.280827 0.282702 0.290639 0.296362 0.304444 0.317060 0.318777 0.326513 0.331965 0.344746 0.351007 0.363696 0.365172 0.380629 0.388363 0.397047 0.405697 0.430677 0.439085 0.444176 0.458659 0.462543 0.477585 0.489553 0.502856 0.520004 0.556670 0.560409 0.583781 0.606836 0.632921 0.651826 0.667614 0.694818 0.735155 0.784153 0.820983 0.840195 0.861618 0.870392 0.892142 0.894326 0.908890 0.915596 0.961302 0.971395 0.984511 0.999422 1.008419 1.021711 1.027366 1.047432 1.051179 1.066996 1.072915 1.083332 1.092524 1.102172 1.109222 1.120688 1.140565 1.154177 1.166626 1.186330 1.212974 1.233752 1.242446 1.258319 1.269783 1.294901 1.340261 1.396489 1.427033 1.456367 1.563657 1.633871 22.469539 22.509402 22.533789 22.583997 22.609691 22.625727 22.655359 22.667879 22.671189 22.689423 22.697284 31.533088 41.477369 29.119331 22.048863 15.959674 15.959903 15.958277 15.958316 15.959071 15.958413 15.957265 15.957516 15.957700 15.958683 15.957714 2.542785 1.721777 1.355032 1.369010 1.384009 1.516163 1.538134 1.396022 1.478901 1.391317 1.305691 1.252101 1.327178 1.330085 1.148434 1.163759 0.917356 1.022919 1.101193 1.095217 1.100278 1.174700 1.142445 1.073261 1.228020 1.229248 1.157012 1.210827 1.217669 1.166769 1.230878 1.240980 1.147529 1.394669 1.135569 1.648794 1.400132 1.280083 2.234998 1.654101 1.494733 1.151982 1.025234 1.110720 1.020714 1.031432 1.137301 1.190700 1.293286 1.010205 1.180764 1.078618 1.321010 1.232508 1.286636 1.191790 1.111651 1.132519 1.242701 1.123480 1.125142 1.228761 1.084294 0.990386 1.202854 1.220813 1.180401 1.363110 1.418382 1.374022 1.492213 1.387185 1.312413 1.102494 1.569977 1.597135 1.250128 1.306605 1.252226 1.396568 1.482055 1.379051 1.529945 1.426507 1.589727 1.572946 1.421160 1.495172 1.962153 1.577002 1.920950 1.480211 1.766406 1.846479 1.920464 2.634814 2.336186 2.262153 2.296837 2.314183 2.594903 2.357492 1.981072 2.323571 2.069911 1.838183 2.077189 1.542636 2.207408 1.892007 2.237681 1.830774 2.432707 2.497303 2.559600 3.069462 2.580134 3.068414 2.878342 2.969377 2.899409 2.911673 3.066077 2.995435 2.986167 2.849927 2.871242 2.818850 2.978034 2.536497 2.672608 2.722746 2.554931 2.656654 2.630113 2.605429 2.676338 2.619201 2.637935 2.682958 2.695050 2.699745 2.761151 2.627015 2.776713 2.705570 2.656145 2.697354 2.861980 2.844547 2.820010 2.870681 3.838753 4.505459 57.416328 57.412222 57.413982 57.410019 57.387677 57.401804 57.390686 57.381093 57.387550 57.375023 57.378398 80.072067 105.852554 5.602715414583D+02 PT3048.600S 2018-03-21T02:08:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.434599 -0.352201 0.015715 -0.525462 -0.395068 -0.398188 -0.352356 -0.365034 -0.379594 -0.360847 -0.711394 -0.339771 -0.701830 0.188770 0.236134 0.199163 0.194485 0.185196 0.198546 0.183452 0.246358 0.188544 0.197058 0.231639 0.210426 0.196038 0.216173 0.198793 0.202930 0.217808 0.209445 0.208095 0.205892 0.208006 0.213124 0.218418 0.212138 0.333998 0.00000 -9.89289 -9.88903 -9.88799 -9.88788 -9.88307 -9.88031 -9.87832 -9.87542 -0.92104 -0.82036 -0.72720 -0.70727 -0.68108 -0.65584 -0.62817 -0.60207 -0.55980 -0.54905 -0.53541 -0.50767 -0.48462 -0.44637 -0.43669 -0.42179 -0.41398 -0.39362 -0.38765 -0.38068 -0.37360 -0.37122 -0.35415 -0.35061 -0.34112 -0.32986 -0.32183 -0.31572 -0.31510 -0.31020 -0.29679 -0.28407 -0.28060 -0.27448 -0.27342 -0.26864 -0.26504 -0.25877 -0.21490 -0.16626 0.03541 0.06363 0.07664 0.08460 0.09258 0.09931 0.10960 0.11177 0.12286 0.12512 0.12882 0.13360 0.14019 0.14802 0.15107 0.15670 0.15930 0.16617 0.16662 0.17642 0.17769 0.18222 0.18605 0.18705 0.19248 0.20112 0.20513 0.21012 0.21480 0.21751 0.22316 0.22928 0.23306 0.23813 0.24687 0.25350 0.26333 0.27075 0.28083 0.28270 0.29064 0.29636 0.30444 0.31706 0.31878 0.32651 0.33197 0.34475 0.35101 0.36370 0.36517 0.38063 0.38836 0.39705 0.40570 0.43068 0.43908 0.44418 0.45866 0.46254 0.47758 0.48955 0.50286 0.52000 0.55667 0.56041 0.58378 0.60684 0.63292 0.65183 0.66761 0.69482 0.73515 0.78415 0.82098 0.84020 0.86162 0.87039 0.89214 0.89433 0.90889 0.91560 0.96130 0.97139 0.98451 0.99942 1.00842 1.02171 1.02737 1.04743 1.05118 1.06700 1.07292 1.08333 1.09252 1.10217 1.10922 1.12069 1.14056 1.15418 1.16663 1.18633 1.21297 1.23375 1.24245 1.25832 1.26978 1.29490 1.34026 1.39649 1.42703 1.45637 1.56366 1.63387 22.46954 22.50940 22.53379 22.58400 22.60969 22.62573 22.65536 22.66788 22.67119 22.68942 22.69728 31.53309 41.47737 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 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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 H 1S 2S 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 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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|37 H 1S|2S|38 H 1S|2S 1.13238 0.85949 0.94844 0.90502 1.20338 1.11403 1.11346 0.42005 0.41139 0.33359 1.15934 0.83101 0.82685 0.79645 1.05505 1.01943 0.97142 0.26589 0.24855 0.19171 1.17440 0.81407 0.72863 0.58830 0.84358 0.85321 0.87505 0.02455 0.04097 0.04312 1.17428 0.81420 0.72046 0.66428 0.88060 0.88569 0.89642 0.14919 0.16079 0.15810 1.17433 0.81416 0.72569 0.62754 0.89739 0.87077 0.88038 0.14513 0.08918 0.16506 1.17431 0.81419 0.72112 0.65094 0.87937 0.88586 0.88215 0.11172 0.13645 0.15145 1.17431 0.81427 0.72446 0.61643 0.88726 0.87905 0.88385 0.11681 0.14815 0.10595 1.17428 0.81431 0.72393 0.60256 0.89229 0.88134 0.88484 0.14552 0.10467 0.14044 1.17434 0.81426 0.73419 0.61344 0.87654 0.88215 0.87382 0.12945 0.13011 0.13858 1.17431 0.81431 0.72535 0.60110 0.88137 0.88108 0.88841 0.12352 0.14374 0.12646 1.17427 0.81436 0.72403 0.69179 0.89944 0.89665 0.90163 0.19875 0.19217 0.20825 1.17443 0.81421 0.74408 0.61189 0.86933 0.84579 0.85985 0.15434 0.13548 0.12657 1.17426 0.81436 0.72444 0.68962 0.89587 0.90574 0.89736 0.18805 0.21106 0.19180 0.51707 0.28751 0.51344 0.25488 0.51484 0.28407 0.51314 0.29473 0.51537 0.30023 0.51331 0.28698 0.51597 0.30002 0.50712 0.24391 0.51471 0.29033 0.51380 0.29676 0.51073 0.26105 0.51673 0.27595 0.51708 0.28718 0.51138 0.28216 0.51391 0.29062 0.51587 0.27908 0.51134 0.27370 0.51108 0.28206 0.51117 0.28444 0.51340 0.28105 0.51700 0.27671 0.51068 0.27946 0.51124 0.27324 0.51077 0.28066 0.49142 0.17555 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.441235 -0.365702 0.014132 -0.503989 -0.389629 -0.407554 -0.350532 -0.364177 -0.366882 -0.359653 -0.701328 -0.335949 -0.692574 0.195422 0.231684 0.201085 0.192126 0.184401 0.199711 0.184012 0.248972 0.194966 0.189434 0.228220 0.207313 0.195736 0.206451 0.195467 0.205055 0.214957 0.206856 0.204392 0.205548 0.206289 0.209856 0.215517 0.208569 0.333031 0.00000 4.53913856e-01 -5.61893144e-01 -1.82914338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1537 -1.4282 -0.4649 1.8939 -84.6772 -96.6387 -82.7043 5.5479 4.9272 -0.2403 3.3296 -8.6320 5.3025 5.5479 4.9272 -0.2403 -16.0798 -45.5897 5.3470 43.9820 -18.4634 -14.5686 -8.0694 9.4303 2.7941 10.7150 -3562.6687 -2044.2410 -481.4652 89.7025 181.6128 232.8548 -71.9526 81.5655 -66.9566 -1059.2276 -663.6788 -359.4121 -69.0898 37.8745 -11.2299 0 -563.348276 5.953E-9 3.806E-6 2.4754509,-6.4177018,3.942251,4.1247348,3.6632769,-0.1786392 C01 [X(C11H25N1O1)] 0.4539139 -0.5618931 -0.1829143 @ 0.000008037 0.000007854 -0.000004106 0.000004418 0.000004568 -0.000006356 -0.000004632 0.000004938 0.000003219 0.000001039 -0.000000514 -0.000004394 -0.000003103 -0.000002032 0.000002646 0.000000228 0.000001564 -0.000003406 0.000003746 -0.000001957 -0.000001728 -0.000000914 0.000002837 0.000002604 0.000005441 0.000000543 0.000004113 0.000001005 -0.000006464 -0.000002759 -0.000004150 0.000005179 0.000007460 0.000001626 0.000000075 0.000004124 -0.000001755 -0.000007352 -0.000006085 -0.000003065 -0.000003539 -0.000001340 0.000000865 -0.000001999 0.000001856 -0.000002255 -0.000001002 -0.000000006 -0.000002372 -0.000000471 0.000002281 -0.000003166 0.000003898 0.000003725 0.000003924 -0.000000699 -0.000003951 0.000003253 -0.000000190 -0.000002384 0.000000520 -0.000001616 -0.000001708 0.000002694 -0.000002599 -0.000000165 0.000003149 -0.000002981 -0.000005173 -0.000002475 0.000005976 0.000003435 -0.000001551 0.000000899 0.000003480 0.000002851 0.000001891 0.000002339 0.000001008 0.000002161 -0.000000182 -0.000000857 -0.000005339 -0.000004883 -0.000002655 -0.000004466 -0.000001891 -0.000004309 0.000003687 0.000006179 -0.000006394 0.000001414 0.000004648 -0.000004791 0.000002926 0.000006366 0.000003483 0.000005594 0.000002738 0.000003285 0.000003822 0.000000378 -0.000000398 -0.000006529 -0.000005721 -0.000002402 -0.000007617 -0.000005400 0.000000168 -0.000006448 -0.000006389 0.000000506 0.000003988 0.000006438 162.12379999999996 AuxInfo=1/0/N:13,11,10,8,7,6,5,4,9,12,3,2,1/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5;s2;s7;s8;s1s9;s10;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000276985 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:13,11,10,8,7,6,5,4,9,12,3,2,1/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5;s2;s7;s8;s1s9;s10;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20377.inp" -scrdir="/scratch/" chk=000276985-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 000276985 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000083 0.076520 0.028020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.713755e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.4681155864 180 412 180 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,11,10,8,7,6,5,4,9,12,3,2,1/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5;s2;s7;s8;s1s9;s10;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785973 0.000000 5.015337 1.488737 0.000000 6.233723 2.479099 1.550248 0.000000 5.525723 2.509839 1.554911 2.569182 0.000000 6.572186 3.164814 2.624949 1.551983 3.971934 0.000000 6.970446 3.966913 3.231127 2.625762 4.536826 1.550091 0.000000 6.050841 3.108619 2.614787 3.114335 1.544849 4.637307 5.562216 0.000000 2.501367 1.476479 2.519618 3.819420 3.202763 4.351482 4.801913 3.980583 0.000000 8.162342 4.996331 3.883904 3.185368 4.802603 2.600649 1.546708 5.847576 5.854307 0.000000 6.835437 4.462104 3.975042 4.577694 2.566331 6.119623 6.930844 1.543781 5.037331 7.037381 0.000000 1.471531 2.473460 3.849357 4.934296 4.476240 5.339686 5.959505 4.880309 1.540919 7.166813 5.857967 0.000000 8.922873 6.158979 5.097030 4.648853 5.969059 3.968094 2.571160 7.168512 6.773693 1.544325 8.264630 8.109242 0.000000 5.107102 2.151506 1.120735 2.175956 2.158216 2.779959 2.800288 3.534974 2.680199 3.389063 4.723116 4.164234 4.357315 0.000000 6.363151 2.634205 2.169818 1.107818 2.893649 2.177051 3.553563 2.864768 4.100535 4.157129 4.362984 4.955891 5.663450 3.081588 0.000000 7.136279 3.413832 2.168708 1.106870 2.658579 2.183167 2.880524 3.199847 4.659688 2.856638 4.468246 5.885586 4.333135 2.579592 1.772913 0.000000 6.483193 3.446998 2.171649 2.819835 1.110398 4.169787 4.498527 2.187027 4.126736 4.398543 2.858577 5.497956 5.479824 2.414637 3.330930 2.469189 0.000000 4.970465 2.749808 2.186882 3.521781 1.110105 4.786884 5.188466 2.171159 2.895789 5.515925 2.721670 4.153952 6.514853 2.480936 3.877116 3.697985 1.771687 0.000000 7.550474 4.091677 3.547882 2.168535 4.730191 1.109494 2.174403 5.167382 5.371260 2.848169 6.627721 6.262151 4.236492 3.808293 2.445959 2.501107 4.836303 5.653701 0.000000 5.937431 2.884045 2.901757 2.195459 4.381457 1.110804 2.177295 4.970059 3.975439 3.537305 6.500302 4.708390 4.741076 3.123742 2.517649 3.103438 4.812349 5.066667 1.767378 0.000000 4.036783 1.029056 2.092879 2.510078 3.377805 2.720809 3.654070 3.869314 2.080099 4.895542 5.312734 2.685238 6.070643 2.640658 2.578945 3.588913 4.219073 3.748040 3.584000 2.130955 0.000000 6.196122 3.583135 2.948064 2.916276 4.266455 2.194957 1.108902 5.486568 4.113941 2.178710 6.795608 5.338522 2.828539 2.222392 3.916234 3.291913 4.304449 4.702270 3.097709 2.524149 3.403855 0.000000 7.440477 4.724798 4.215332 3.553994 5.596944 2.173220 1.109618 6.573902 5.485926 2.171757 7.983085 6.486226 2.746525 3.792128 4.342750 3.876514 5.604695 6.221024 2.487205 2.453618 4.223502 1.770970 0.000000 5.367289 2.701022 2.778586 3.344666 2.165153 4.728547 5.803168 1.106701 3.537726 6.348711 2.189872 4.137112 7.698694 3.804151 2.886949 3.750395 3.086015 2.564877 5.285107 4.814235 3.397318 5.689652 6.726918 0.000000 6.878481 3.573120 2.915030 2.823765 2.184826 4.334041 5.382805 1.107729 4.707281 5.552145 2.175664 5.600446 6.968218 3.875290 2.383056 2.724376 2.500744 3.088356 4.641801 4.789269 4.117730 5.529423 6.362300 1.775777 0.000000 2.792110 2.108041 2.723941 4.209460 2.843206 5.013281 5.401805 3.643022 1.108382 6.235949 4.416618 2.170468 7.124213 2.862317 4.505403 4.864406 3.741604 2.193095 6.028228 4.824442 2.977935 4.682266 6.207140 3.327363 4.550454 0.000000 2.680779 2.181703 2.891663 4.137947 3.775929 4.369109 4.470741 4.821305 1.117669 5.557587 5.884267 2.174554 6.261870 2.611612 4.644260 4.937160 4.509995 3.448961 5.452348 3.989762 2.522871 3.605647 5.054072 4.527082 5.490084 1.786464 0.000000 8.940187 5.566083 4.469827 3.425703 5.329393 2.785224 2.178180 6.148145 6.598710 1.109629 7.346052 7.839663 2.183249 4.202065 4.202643 2.966754 4.903633 6.177486 2.582263 3.782569 5.379938 3.091025 2.556210 6.660499 5.658225 7.012465 6.415567 0.000000 7.964759 4.714690 3.395767 2.891248 4.014116 2.887998 2.187014 5.097278 5.558246 1.107949 6.155893 6.970358 2.177347 2.918111 3.899346 2.314035 3.447116 4.722782 3.270539 3.894569 4.837270 2.512656 3.091377 5.734336 4.849223 5.756412 5.367312 1.774678 0.000000 7.431819 5.141941 4.806019 5.221669 3.532069 6.752557 7.713685 2.203734 5.789747 7.846004 1.105837 6.415364 9.146146 5.661859 4.795899 5.132334 3.860469 3.756197 7.144519 7.087022 5.904241 7.666451 8.732578 2.546401 2.520344 5.235008 6.722921 8.045925 7.004589 0.000000 7.639076 5.106840 4.326325 4.824118 2.833752 6.360679 7.014962 2.201966 5.702683 6.878685 1.107154 6.695282 8.023541 4.916086 4.762477 4.464456 2.679457 3.047460 6.823198 6.903097 5.956597 6.915818 8.102181 3.116260 2.548541 5.049211 6.421451 7.162127 5.904342 1.787197 0.000000 6.318432 4.549749 4.251517 5.159763 2.833708 6.651210 7.363255 2.198426 4.794603 7.558995 1.106999 5.534422 8.691132 4.881364 5.040444 5.169967 3.251729 2.532641 7.289642 6.933927 5.492908 7.067048 8.412131 2.551305 3.103716 3.994067 5.636599 7.998082 6.673527 1.786990 1.785402 0.000000 2.147663 2.716227 4.085804 5.094381 4.450641 5.711904 6.541796 4.501025 2.178952 7.681031 5.363293 1.109334 8.754597 4.640295 4.900066 6.012486 5.542247 4.163924 6.540711 5.128360 3.022184 6.038154 7.136524 3.601364 5.234217 2.499011 3.094388 8.262104 7.403559 5.764731 6.310278 5.037115 0.000000 2.043540 2.740011 4.180393 4.996903 5.089743 5.111444 5.771585 5.476547 2.189083 7.122981 6.614207 1.104474 8.061150 4.486745 4.975883 6.040303 6.084006 4.950946 5.961966 4.297293 2.515828 5.235626 6.130878 4.701448 6.036116 3.094445 2.549512 7.734194 7.092477 7.125307 7.448054 6.419477 1.794829 0.000000 8.391651 5.990057 4.996051 4.886669 5.844081 4.312610 2.833681 7.190234 6.371668 2.198619 8.232427 7.729545 1.106527 4.079497 5.966895 4.683103 5.396413 6.211361 4.819751 4.958918 5.988270 2.640812 3.081897 7.694131 7.160027 6.665862 5.734695 3.109692 2.548396 9.188249 8.014855 8.522536 8.455727 7.746286 0.000000 9.828604 6.971542 5.777506 5.293308 6.437187 4.795631 3.536742 7.595498 7.614976 2.205244 8.561524 9.008960 1.105599 5.070424 6.280885 4.770228 5.782292 6.998749 4.949508 5.672156 6.966546 3.835313 3.775817 8.244971 7.338499 7.858720 7.150818 2.536397 2.521057 9.434787 8.182946 9.030849 9.604941 9.029579 1.787132 0.000000 9.343270 6.696190 5.791816 5.228703 6.823886 4.254107 2.838104 7.977481 7.314963 2.197974 9.163005 8.541056 1.106496 5.090757 6.176955 5.040999 6.431005 7.389086 4.387063 4.884885 6.450704 3.212049 2.557548 8.417207 7.736109 7.792958 6.745322 2.544776 3.104175 10.010752 8.985780 9.603553 9.234780 8.357837 1.785227 1.787586 0.000000 0.990410 4.076764 5.156220 6.506825 5.397257 7.027939 7.396657 5.909258 2.718610 8.462908 6.489734 2.022748 9.211012 5.237028 6.655819 7.315355 6.325306 4.679684 8.032009 6.513929 4.540316 6.584454 7.970606 5.290138 6.840106 2.596724 2.985439 9.273169 8.144254 7.102986 7.270017 5.840270 2.413441 2.877119 8.635054 10.049961 9.727042 0.000000 C11H25NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,11,10,8,7,6,5,4,9,12,3,2,1/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5;s2;s7;s8;s1s9;s10;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6844958 0.3556157 0.2633713 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= 40251 LenC2= 7574 LenP2D= 24397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.14D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -562.975236684796 -563.079618317091 -0.104381632294 -563.340681608621 -0.261063291530 -563.343790544246 -0.003108935625 -563.348074767879 -0.004284223633 -563.348133048065 -0.000058280186 -563.348139761864 -0.000006713800 -563.348229329878 -0.000089568013 -563.348229568351 -0.000000238473 -563.348229583040 -0.000000014689 -563.348229630818 -0.000000047778 -563.348229632962 -0.000000002144 -563.348229633016 -0.000000000053 -563.348229633021 -0.000000000005 -563.348229633 14 5.602717511771e+02 -2.996485506075e+03 1.029397409679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773269. IVT= 118294 IEndB= 118294 NGot= 402653184 MDV= 269844696 LenX= 269844696 LenY= 269811855 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135665905. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 6.73D-15 1.00D-09 XBig12= 1.07D+02 1.87D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 7.99D+00 3.66D-01. 114 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 1.67D-02 1.10D-02. 114 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 1.98D-06 1.20D-04. 38 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 7.11D-11 9.63D-07. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 2.63D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 497 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.439 1.344 131.669 -1.722 -1.277 116.268 198.258 -5.033 196.918 -5.769 -1.242 194.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1856.700S 2018-03-21T02:15:55.000+01:00 -18.75569 -13.97638 -9.93843 -9.92135 -9.91671 -9.89288 -9.88902 -9.88798 -9.88788 -9.88306 -9.88031 -9.87831 -9.87542 -0.92104 -0.82036 -0.72719 -0.70726 -0.68108 -0.65584 -0.62817 -0.60207 -0.55980 -0.54905 -0.53541 -0.50767 -0.48463 -0.44637 -0.43670 -0.42179 -0.41398 -0.39362 -0.38764 -0.38067 -0.37360 -0.37122 -0.35414 -0.35061 -0.34112 -0.32986 -0.32183 -0.31572 -0.31510 -0.31020 -0.29679 -0.28407 -0.28061 -0.27448 -0.27343 -0.26864 -0.26504 -0.25877 -0.21491 -0.16627 0.03541 0.06361 0.07664 0.08460 0.09258 0.09931 0.10959 0.11177 0.12286 0.12512 0.12882 0.13360 0.14018 0.14802 0.15107 0.15670 0.15930 0.16617 0.16662 0.17642 0.17768 0.18223 0.18605 0.18705 0.19247 0.20112 0.20512 0.21011 0.21479 0.21751 0.22315 0.22927 0.23305 0.23813 0.24687 0.25349 0.26333 0.27074 0.28082 0.28271 0.29062 0.29635 0.30445 0.31707 0.31879 0.32652 0.33197 0.34475 0.35102 0.36369 0.36517 0.38062 0.38837 0.39704 0.40570 0.43067 0.43909 0.44420 0.45865 0.46255 0.47759 0.48956 0.50285 0.52000 0.55668 0.56038 0.58375 0.60685 0.63292 0.65182 0.66761 0.69481 0.73515 0.78417 0.82103 0.84020 0.86165 0.87040 0.89215 0.89433 0.90888 0.91560 0.96131 0.97139 0.98452 0.99942 1.00840 1.02171 1.02735 1.04743 1.05118 1.06701 1.07291 1.08334 1.09253 1.10217 1.10923 1.12069 1.14057 1.15417 1.16663 1.18633 1.21297 1.23375 1.24244 1.25832 1.26977 1.29490 1.34025 1.39648 1.42702 1.45637 1.56367 1.63386 22.46954 22.50940 22.53379 22.58400 22.60969 22.62573 22.65536 22.66788 22.67119 22.68943 22.69729 31.53307 41.47736 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.441235 -0.365637 0.014089 -0.503669 -0.389382 -0.407896 -0.350361 -0.364365 -0.367148 -0.359495 -0.701336 -0.335815 -0.692619 0.195369 0.231631 0.200983 0.192055 0.184346 0.199769 0.184082 0.249004 0.194937 0.189405 0.228288 0.207296 0.195792 0.206503 0.195415 0.204988 0.214968 0.206850 0.204405 0.205514 0.206283 0.209859 0.215518 0.208579 0.333029 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.108206 -0.116632 0.209458 -0.071055 -0.012981 -0.024046 0.033981 0.071219 0.035147 0.040908 -0.075113 0.075982 -0.058662 0.00000 -5.13886563e-01 5.27095079e-01 -1.16163581e-01 1.45438923e+02 1.34361276e+00 1.31668947e+02 -1.72171381e+00 -1.27695511e+00 1.16267795e+02 -7.3515 -0.0011 -0.0010 -0.0009 7.0958 12.9656 23.3534 34.5811 37.0119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5784 34.5573 36.9039 44.1309 63.1876 76.5214 89.7817 103.0873 131.3583 178.1672 192.9795 200.6148 239.6537 243.4195 275.3071 291.5615 299.0520 321.4526 351.5214 389.5647 414.0331 463.0982 516.2336 601.0241 663.8304 714.9115 741.4786 758.1037 812.4379 819.7444 838.3774 858.1549 871.0919 907.2145 934.3129 967.2927 978.1436 999.5780 1033.3810 1044.8107 1054.6980 1065.2392 1069.2976 1076.5471 1102.4119 1110.1626 1124.5148 1132.6992 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