Gaussian 09 GINC-KIMIK2033 CBGUSER 000210805 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.15649999999994 0 1 AuxInfo=1/0/N:8,9,12,13,15,14,11,10,5,3,7,4,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,13.3/rA:36NCCCCC3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s2;s5s6;s2;s2;s6;s7;s1;s1;s10;s11s14;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11765.inp" -scrdir="/scratch/" chk=000210805.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 000210805 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 4 12 13 3 6 8 9 4 16 17 5 18 7 19 20 7 10 11 21 22 23 24 25 26 14 27 15 28 29 30 31 32 33 34 15 35 36 1.5114 1.4951 1.4964 1.5474 1.5271 1.5428 1.5425 1.5414 1.1068 1.1084 1.5433 1.121 1.5031 1.108 1.1135 1.4067 1.4051 1.4067 1.0948 1.0944 1.0958 1.0958 1.0938 1.0949 1.3951 1.0898 1.3942 1.0882 1.1016 1.1019 1.0994 1.1017 1.1037 1.0994 1.3985 1.0873 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 12 3 3 3 6 6 8 2 2 2 4 4 16 1 1 1 3 3 5 4 4 4 7 7 19 2 2 7 5 5 6 2 2 2 21 21 22 2 2 2 24 24 25 6 6 14 7 7 15 1 1 1 29 29 30 1 1 1 32 32 33 10 10 15 11 11 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 12 13 13 6 8 9 8 9 9 4 16 17 16 17 17 3 5 18 5 18 18 7 19 20 19 20 20 7 10 10 6 11 11 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 14 36 36 112.0011 110.7788 108.8657 111.3431 107.6932 109.8656 110.097 108.2561 109.5776 111.7896 109.724 110.169 110.76 108.9924 105.1986 108.875 110.2238 111.385 107.9361 109.5146 108.8389 112.6141 110.1406 109.3066 109.909 108.8285 105.8034 121.9266 119.1949 118.8626 122.5941 117.6757 119.7235 111.8604 111.4115 111.1594 107.1576 107.3044 107.7182 111.1639 111.4683 111.5397 107.8046 107.1305 107.5204 121.1784 119.5956 119.2259 120.7374 119.7208 119.5418 108.9819 109.3798 114.882 106.3628 108.739 108.1562 108.7053 109.3748 114.821 106.8889 108.5018 108.2604 119.7666 120.1038 120.1297 119.726 120.127 120.147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 4 4 4 13 13 13 4 4 4 12 12 12 6 6 6 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 6 6 6 9 9 9 3 3 3 6 6 6 8 8 8 2 2 2 16 16 16 17 17 17 1 1 1 3 3 3 18 18 18 4 4 19 19 20 20 2 2 10 10 2 2 7 7 5 5 6 6 6 6 27 27 7 7 28 28 10 10 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 3 5 18 3 5 18 29 30 31 29 30 31 32 33 34 32 33 34 4 16 17 4 16 17 4 16 17 7 10 7 10 7 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 5 18 1 5 18 1 5 18 7 19 20 7 19 20 7 19 20 6 11 6 11 6 11 5 11 5 11 14 27 14 27 15 28 15 28 15 35 15 35 14 36 14 36 11 36 11 36 -172.6896 -54.4739 66.4455 65.5531 -176.2311 -55.3118 70.1048 -173.9948 -52.1735 -167.0472 -51.1467 70.6746 -173.6889 -57.3169 64.5938 62.7317 179.1037 -58.9855 -46.1998 -169.4876 75.147 -166.989 69.7232 -45.6422 73.7206 -49.5672 -164.9326 14.3267 -167.1377 133.6952 -47.7692 -106.5418 71.9938 -172.481 -52.5642 67.5885 65.9508 -174.1324 -53.9797 -53.0072 66.9096 -172.9377 -61.4085 58.8955 179.0945 60.3728 -179.3233 -59.1243 -179.5386 -59.2347 60.9643 -175.4211 64.9314 -53.4151 -52.7218 -172.3693 69.2842 62.554 -57.0934 -175.44 -168.8259 68.1026 -47.7363 -50.0348 -173.1063 71.0548 68.7436 -54.328 -170.1669 20.1648 -160.7742 143.3656 -37.5734 -101.1973 77.8637 -1.5609 179.3966 179.8988 0.8563 -179.344 0.7394 -0.7632 179.3203 -179.503 0.4497 -0.4139 179.5388 0.2102 -179.7924 -179.8729 0.1244 -0.1467 179.9404 179.9005 -0.0124 0.25 -179.8371 -179.7474 0.1655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 216 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= 8778 NPrTT= 43743 LenC2= 8285 LenP2D= 27788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.82D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00240 0.00295 0.00421 0.00476 0.00534 0.00614 0.01070 0.01271 0.01578 0.01824 0.02068 0.02078 0.02093 0.02129 0.02131 0.02144 0.02861 0.03120 0.04011 0.04660 0.04782 0.05169 0.05185 0.05327 0.05396 0.05487 0.05498 0.05535 0.05954 0.06770 0.06806 0.07040 0.07208 0.07294 0.08464 0.09084 0.09633 0.10335 0.13194 0.14764 0.14825 0.15773 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16026 0.16050 0.16202 0.16216 0.16711 0.18014 0.19022 0.21994 0.22532 0.22750 0.24674 0.25437 0.26459 0.27232 0.27567 0.28294 0.29009 0.29319 0.30030 0.31420 0.31484 0.32217 0.32717 0.32805 0.32885 0.33051 0.33120 0.33287 0.33486 0.33590 0.33744 0.33875 0.34166 0.34198 0.34273 0.34326 0.34411 0.34626 0.34910 0.35014 0.35096 0.35292 0.36166 0.40142 0.41328 0.44247 0.45746 0.45983 0.48133 RFO step: Lambda=-4.97847228D-07. 1 2 3 0.00132536 0.00000203 0.00000000 0.00000185 0.00000006 0.00000006 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 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 2.83043 2.80116 2.80036 2.94244 2.91455 2.94134 2.94864 2.91973 2.08795 2.09466 2.91768 2.12300 2.88330 2.08832 2.09861 2.69081 2.68424 2.68246 2.08743 2.09119 2.08817 2.08740 2.09175 2.08831 2.66313 2.07146 2.66251 2.07443 2.08178 2.08695 2.11752 2.08667 2.08168 2.11774 2.67242 2.07077 2.07064 1.97763 1.96636 1.91536 1.93518 1.87381 1.91981 1.93604 1.90366 1.89485 1.99072 1.87169 1.91646 1.94107 1.87244 1.86802 1.93922 1.93816 1.91395 1.87414 1.90475 1.89248 1.97918 1.93900 1.87202 1.88821 1.91855 1.86356 2.12244 2.09189 2.06844 2.13767 2.06416 2.08132 1.95584 1.91906 1.93699 1.87522 1.88565 1.88872 1.94670 1.92505 1.93590 1.89050 1.87725 1.88642 2.12670 2.08305 2.07343 2.12363 2.07260 2.08696 1.93448 1.89952 1.97906 1.87479 1.88957 1.88298 1.90372 1.93871 1.97344 1.87370 1.88398 1.88693 2.08574 2.09656 2.10088 2.08045 2.09973 2.10299 -2.98191 -0.89712 1.19409 1.11359 -3.08481 -0.99360 1.11126 -3.11383 -1.01815 -2.95712 -0.89903 1.19666 3.12518 -1.09615 1.02893 0.90405 2.96591 -1.19220 -0.78998 -2.94733 1.31205 -2.90737 1.21847 -0.80533 1.31710 -0.84025 -2.86405 0.23367 -2.93897 2.31401 -0.85863 -1.88295 1.22759 -3.02773 -0.94345 1.14565 1.13861 -3.06029 -0.97120 -0.95288 1.13141 -3.06268 -1.06309 1.03850 3.12793 1.06286 -3.11873 -1.02931 -3.10875 -1.00716 1.08227 -3.04798 1.11258 -0.93537 -0.92860 -3.05122 1.18401 1.10872 -1.01390 -3.06185 -2.97672 1.17536 -0.85525 -0.85344 -2.98454 1.26804 1.20250 -0.92860 -2.95920 0.35879 -2.79093 2.51792 -0.63181 -1.73643 1.39703 -0.03080 3.11901 3.14145 0.00807 -3.12479 0.02005 -0.01330 3.13154 -3.13075 0.01209 0.00298 -3.13737 0.00726 -3.13692 -3.13757 0.00144 -0.00914 3.13879 3.13121 -0.00405 0.00403 3.13927 -3.13497 0.00027 0.00002 -0.00015 -0.00016 -0.00003 0.00009 -0.00004 0.00002 0.00006 0.00000 0.00004 0.00012 -0.00002 0.00001 -0.00002 0.00001 0.00008 0.00012 0.00009 0.00004 0.00004 0.00006 0.00004 0.00006 0.00005 0.00009 0.00002 0.00010 0.00002 0.00003 0.00004 0.00002 0.00007 -0.00001 0.00001 0.00009 0.00004 0.00004 0.00006 0.00009 -0.00013 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 -0.00005 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00004 0.00001 -0.00001 -0.00002 0.00007 0.00005 0.00004 0.00002 -0.00001 0.00002 -0.00002 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00007 0.00000 0.00001 0.00002 -0.00003 -0.00004 -0.00006 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00001 -0.00005 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00012 -0.00021 0.00002 -0.00006 0.00004 0.00003 0.00001 -0.00004 0.00004 0.00002 -0.00004 0.00000 0.00001 -0.00002 -0.00015 -0.00001 0.00002 0.00006 0.00005 0.00003 0.00002 0.00002 -0.00002 -0.00008 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00003 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0.00003 0.00012 0.00017 0.00014 0.00009 0.00007 0.00014 0.00011 0.00010 0.00010 0.00016 0.00006 0.00020 0.00004 0.00013 0.00008 0.00010 0.00019 0.00000 0.00006 0.00016 0.00008 0.00009 0.00058 0.00078 0.00017 0.00023 -0.00020 -0.00006 0.00003 0.00007 -0.00008 0.00015 -0.00021 0.00010 -0.00001 -0.00003 -0.00001 0.00024 0.00029 -0.00005 -0.00015 -0.00038 0.00004 0.00017 0.00004 0.00028 -0.00017 -0.00005 -0.00030 -0.00001 0.00003 -0.00004 -0.00013 0.00007 0.00006 -0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00003 -0.00008 0.00004 -0.00006 0.00004 0.00001 0.00006 0.00001 0.00005 -0.00007 -0.00003 0.00003 0.00001 0.00049 -0.00002 0.00018 -0.00037 -0.00016 -0.00017 -0.00020 0.00021 0.00035 -0.00034 -0.00012 0.00006 0.00000 -0.00005 0.00004 -0.00001 -0.00001 0.00002 -0.00068 -0.00052 -0.00032 -0.00204 -0.00188 -0.00168 0.00242 0.00224 0.00213 0.00405 0.00388 0.00376 -0.00251 -0.00292 -0.00244 -0.00402 -0.00443 -0.00395 0.00040 0.00046 0.00054 0.00035 0.00042 0.00049 0.00060 0.00066 0.00074 -0.00003 -0.00085 -0.00012 -0.00093 -0.00015 -0.00097 0.00111 0.00115 0.00117 0.00094 0.00098 0.00100 0.00088 0.00092 0.00094 -0.00031 -0.00029 -0.00023 -0.00001 0.00001 0.00007 0.00002 0.00004 0.00010 -0.00007 -0.00047 -0.00023 -0.00024 -0.00064 -0.00040 -0.00027 -0.00067 -0.00043 -0.00053 -0.00046 -0.00029 -0.00016 -0.00009 0.00008 -0.00067 -0.00060 -0.00043 0.00067 0.00088 0.00072 0.00092 0.00023 0.00044 -0.00051 -0.00072 0.00030 0.00009 0.00052 0.00045 -0.00027 -0.00034 -0.00003 0.00001 0.00017 0.00021 0.00020 0.00005 0.00027 0.00012 -0.00024 0.00005 -0.00028 0.00001 0.00005 -0.00024 0.00021 -0.00008 2.83018 2.80046 2.79973 2.94231 2.91464 2.94125 2.94875 2.92001 2.08791 2.09478 2.91808 2.12305 2.88327 2.08830 2.09864 2.69092 2.68442 2.68260 2.08752 2.09127 2.08831 2.08751 2.09185 2.08841 2.66329 2.07152 2.66271 2.07448 2.08191 2.08703 2.11762 2.08686 2.08168 2.11779 2.67258 2.07086 2.07073 1.97821 1.96715 1.91553 1.93541 1.87361 1.91975 1.93607 1.90373 1.89477 1.99087 1.87148 1.91656 1.94106 1.87241 1.86801 1.93945 1.93845 1.91390 1.87400 1.90436 1.89252 1.97935 1.93905 1.87231 1.88804 1.91850 1.86326 2.12244 2.09192 2.06840 2.13755 2.06423 2.08139 1.95582 1.91905 1.93696 1.87527 1.88563 1.88875 1.94662 1.92509 1.93584 1.89053 1.87725 1.88648 2.12671 2.08310 2.07336 2.12359 2.07262 2.08697 1.93498 1.89950 1.97924 1.87443 1.88941 1.88281 1.90352 1.93893 1.97379 1.87336 1.88386 1.88699 2.08574 2.09652 2.10092 2.08044 2.09972 2.10300 -2.98259 -0.89764 1.19376 1.11155 -3.08669 -0.99528 1.11368 -3.11159 -1.01602 -2.95307 -0.89515 1.20042 3.12268 -1.09907 1.02649 0.90004 2.96148 -1.19615 -0.78959 -2.94687 1.31259 -2.90701 1.21889 -0.80484 1.31770 -0.83958 -2.86331 0.23364 -2.93982 2.31390 -0.85957 -1.88310 1.22662 -3.02662 -0.94230 1.14681 1.13955 -3.05931 -0.97020 -0.95199 1.13233 -3.06174 -1.06340 1.03821 3.12770 1.06285 -3.11873 -1.02924 -3.10873 -1.00713 1.08236 -3.04805 1.11211 -0.93561 -0.92884 -3.05186 1.18361 1.10846 -1.01457 -3.06229 -2.97725 1.17490 -0.85554 -0.85360 -2.98463 1.26812 1.20184 -0.92920 -2.95963 0.35946 -2.79006 2.51863 -0.63088 -1.73619 1.39747 -0.03130 3.11829 -3.14144 0.00815 -3.12428 0.02050 -0.01357 3.13121 -3.13078 0.01209 0.00315 -3.13716 0.00746 -3.13687 -3.13730 0.00155 -0.00938 3.13884 3.13092 -0.00404 0.00408 3.13903 -3.13477 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000034 0.008879 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.399284e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 4 12 13 3 6 8 9 4 16 17 5 18 7 19 20 7 10 11 21 22 23 24 25 26 14 27 15 28 29 30 31 32 33 34 15 35 36 1.4978 1.4823 1.4819 1.5571 1.5423 1.5565 1.5604 1.5451 1.1049 1.1084 1.544 1.1234 1.5258 1.1051 1.1105 1.4239 1.4204 1.4195 1.1046 1.1066 1.105 1.1046 1.1069 1.1051 1.4093 1.0962 1.4089 1.0977 1.1016 1.1044 1.1205 1.1042 1.1016 1.1207 1.4142 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 4 12 3 3 3 6 6 8 2 2 2 4 4 16 1 1 1 3 3 5 4 4 4 7 7 19 2 2 7 5 5 6 2 2 2 21 21 22 2 2 2 24 24 25 6 6 14 7 7 15 1 1 1 29 29 30 1 1 1 32 32 33 10 10 15 11 11 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 12 13 13 6 8 9 8 9 9 4 16 17 16 17 17 3 5 18 5 18 18 7 19 20 19 20 20 7 10 10 6 11 11 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 14 36 36 113.3097 112.6643 109.7418 110.8776 107.3615 109.9971 110.9271 109.0715 108.5671 114.0596 107.2401 109.8054 111.2149 107.2829 107.0296 111.1088 111.0485 109.6615 107.3805 109.1339 108.4309 113.3987 111.0967 107.259 108.1862 109.925 106.7739 121.607 119.8566 118.5131 122.4797 118.2677 119.251 112.0612 109.9539 110.9816 107.4423 108.0396 108.2154 111.5378 110.2973 110.919 108.3175 107.5584 108.084 121.8509 119.3499 118.799 121.6748 118.751 119.5741 110.8377 108.8348 113.3916 107.4178 108.2645 107.8866 109.0754 111.0802 113.07 107.3552 107.9442 108.1131 119.5042 120.1242 120.3714 119.2011 120.3057 120.4922 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 13 13 13 4 4 4 13 13 13 4 4 4 12 12 12 6 6 6 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 6 6 6 9 9 9 3 3 3 6 6 6 8 8 8 2 2 2 16 16 16 17 17 17 1 1 1 3 3 3 18 18 18 4 4 19 19 20 20 2 2 10 10 2 2 7 7 5 5 6 6 6 6 27 27 7 7 28 28 10 10 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 3 5 18 3 5 18 29 30 31 29 30 31 32 33 34 32 33 34 4 16 17 4 16 17 4 16 17 7 10 7 10 7 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 5 18 1 5 18 1 5 18 7 19 20 7 19 20 7 19 20 6 11 6 11 6 11 5 11 5 11 14 27 14 27 15 28 15 28 15 35 15 35 14 36 14 36 11 36 11 -170.8509 -51.4013 68.4161 63.8038 -176.7465 -56.9292 63.6705 -178.4096 -58.3356 -169.4306 -51.5106 68.5634 179.0598 -62.8047 58.9533 51.7985 169.934 -68.308 -45.2628 -168.8695 75.1748 -166.5799 69.8134 -46.1423 75.4642 -48.1425 -164.0982 13.3885 -168.3908 132.5832 -49.1961 -107.885 70.3357 -173.4764 -54.0557 65.6406 65.2376 -175.3417 -55.6454 -54.5959 64.8249 -175.4789 -60.9106 59.5016 179.217 60.8975 -178.6903 -58.975 -178.1183 -57.7061 62.0093 -174.6364 63.7461 -53.5929 -53.2048 -174.8223 67.8387 63.5252 -58.0923 -175.4312 -170.5538 67.3431 -49.0019 -48.8985 -171.0017 72.6533 68.8984 -53.2048 -169.5498 20.5574 -159.9087 144.2661 -36.2 -99.4899 80.044 -1.7645 178.706 -180.0084 0.4621 -179.0374 1.1487 -0.7619 179.4243 -179.3786 0.6924 0.1707 -179.7583 0.4157 -179.7325 -179.7694 0.0823 -0.5235 179.8397 179.4048 -0.2319 0.2306 179.8667 -179.6208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15955 0.83069 0.83910 0.80515 0.88278 0.88217 1.19734 0.09092 0.02946 0.39572 1.17432 0.81386 0.72137 0.53660 0.86618 0.86523 0.86046 0.04937 -0.03794 -0.04833 1.17428 0.81406 0.71990 0.66760 0.87632 0.88540 0.90422 0.14683 0.15281 0.18972 1.17440 0.81402 0.72812 0.57167 0.79142 0.87943 0.90230 -0.01316 0.01254 0.14505 1.17422 0.81405 0.72028 0.67483 0.87364 0.89795 0.92022 0.13078 0.18813 0.24849 1.17435 0.81370 0.75129 0.43541 0.92067 0.91165 0.77051 -0.09027 -0.20467 0.20788 1.17434 0.81377 0.75297 0.41647 0.91202 0.92503 0.76865 -0.06656 -0.18274 0.19907 1.17424 0.81420 0.72640 0.70720 0.92122 0.89526 0.90219 0.21160 0.20607 0.20632 1.17424 0.81420 0.72651 0.70216 0.92710 0.91627 0.87517 0.23701 0.23918 0.15071 1.17433 0.81396 0.75199 0.52577 0.92833 0.94225 0.76868 0.04763 0.19531 0.24866 1.17434 0.81397 0.75079 0.54554 0.92863 0.93715 0.77059 0.03715 0.20294 0.25327 1.17428 0.81430 0.73394 0.69653 0.93428 0.82536 0.92306 0.21395 0.12083 0.21795 1.17428 0.81428 0.73366 0.69270 0.87852 0.87922 0.92350 0.17815 0.16240 0.20545 1.17436 0.81409 0.75225 0.52792 0.94127 0.92168 0.76548 0.16039 -0.01843 0.24751 1.17437 0.81411 0.75368 0.52207 0.93244 0.93128 0.76280 0.06325 0.05975 0.24339 0.51727 0.28393 0.51169 0.25825 0.51417 0.28391 0.51526 0.25300 0.50705 0.24778 0.51773 0.27245 0.51592 0.26615 0.51435 0.25490 0.51639 0.25788 0.51674 0.26437 0.51631 0.25933 0.52130 0.24789 0.52143 0.23802 0.51699 0.23526 0.51423 0.26662 0.51641 0.28486 0.51460 0.26011 0.51639 0.25907 0.51612 0.28746 0.52082 0.25058 0.52057 0.25055 -0.6614 0.1586 -0.9156 1.1406 -87.8137 -86.2629 -96.8807 0.6089 2.6761 0.3035 2.5054 4.0562 -6.5616 0.6089 2.6761 0.3035 35.1178 -26.4628 7.6560 12.0802 -7.0069 -10.6820 5.9054 -2.9932 3.1721 -3.1698 -2878.6369 -1365.1917 -324.8372 -33.4189 -20.3355 -52.1126 -12.5996 -12.3045 -3.9606 -704.9276 -622.2951 -302.0226 1.3194 -13.7052 -7.5163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:8,9,12,13,15,14,11,10,5,3,7,4,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,13.3/rA:36NCCCCC3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s2;s5s6;s2;s2;s6;s7;s1;s1;s10;s11s14;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.914626 0.000000 2.509473 1.557071 0.000000 1.497800 2.602546 1.545052 0.000000 2.507668 3.051948 2.489219 1.543970 0.000000 4.393413 1.542315 2.552423 2.948575 2.586287 0.000000 3.873133 2.590019 2.870517 2.565719 1.525778 1.423913 0.000000 5.011439 1.556492 2.508689 3.912126 4.305982 2.552703 3.749863 0.000000 4.508771 1.560351 2.553598 3.240904 3.981935 2.527074 3.546119 2.530615 0.000000 5.811315 2.564694 3.874235 4.354947 3.868037 1.420441 2.444623 3.026677 3.175438 0.000000 5.027797 3.882342 4.285036 3.847238 2.528720 2.453123 1.419499 4.893664 4.717422 2.795628 0.000000 1.482309 5.089418 3.844340 2.489522 2.906149 5.248410 4.392861 6.319927 5.591119 6.615617 5.247349 0.000000 1.481886 4.412449 3.016496 2.479905 3.842229 5.267954 5.041964 5.372453 4.658108 6.653501 6.295519 2.424289 0.000000 6.636548 3.875617 5.016686 5.217345 4.368921 2.473139 2.844408 4.372676 4.456180 1.409269 2.434999 7.210929 7.645536 0.000000 6.306768 4.397248 5.184926 5.013849 3.843383 2.855436 2.469913 5.158799 5.102933 2.439053 1.408940 6.619416 7.492903 1.414185 0.000000 2.731486 2.159872 1.104898 2.200793 3.470497 3.478442 3.934076 2.785023 2.654419 4.698569 5.353476 4.170514 2.650906 5.939436 6.215469 0.000000 2.753248 2.196065 1.108447 2.152542 2.664139 2.925215 3.102158 2.625590 3.501596 4.179109 4.416051 4.069034 3.429838 5.231009 5.330020 1.779554 0.000000 2.153567 2.801689 2.187967 1.123441 2.177788 3.138272 2.880560 4.276576 2.874830 4.420603 4.062186 2.824181 2.719782 5.272564 5.127533 2.590983 3.084730 0.000000 2.838226 4.001593 3.466408 2.198492 1.105093 3.396684 2.145165 5.347183 4.696631 4.540983 2.648297 2.654845 4.186305 4.806007 4.029265 4.349825 3.720367 2.481630 0.000000 2.636003 3.570138 2.796175 2.152805 1.110536 3.173227 2.171676 4.534070 4.751233 4.402337 2.973231 3.039625 4.057414 4.852140 4.269051 3.762292 2.511883 3.074201 1.778448 0.000000 5.997067 2.221351 3.494844 4.788954 5.067789 2.872229 4.238600 1.104620 2.751995 2.816572 5.196291 7.253199 6.347016 4.131596 5.169828 3.754449 3.698323 4.996996 6.049812 5.385826 0.000000 5.080295 2.196103 2.688836 4.205907 4.912718 3.509928 4.618624 1.106612 2.805441 4.087811 5.861580 6.494627 5.149434 5.457668 6.223293 2.514254 2.821216 4.554923 5.954905 5.102628 1.782579 0.000000 5.142638 2.208039 2.801628 4.155343 4.288011 2.779840 3.754822 1.105013 3.506086 3.234416 4.788235 6.415966 5.682668 4.399268 5.066207 3.258459 2.467809 4.752015 5.372685 4.257417 1.788079 1.791683 0.000000 4.196274 2.218186 2.824277 2.949448 3.708505 2.797067 3.440956 3.510274 1.104605 3.559507 4.537727 5.059326 4.367098 4.638888 5.055302 2.986497 3.884406 2.240250 4.196827 4.643469 3.794021 3.808800 4.382555 0.000000 4.672541 2.204135 2.794890 3.660028 4.693064 3.496061 4.487214 2.751611 1.106906 4.172498 5.740006 5.872994 4.483490 5.504227 6.179447 2.435196 3.721891 3.324765 5.438454 5.369867 3.037979 2.569510 3.794135 1.792746 0.000000 5.561133 2.210711 3.523361 4.220720 4.725962 2.772235 3.970528 2.796075 1.105086 2.889316 4.924668 6.586198 5.760566 4.118312 5.002977 3.689919 4.360271 3.822528 5.401865 5.510156 2.561804 3.206424 3.792246 1.782660 1.790492 0.000000 6.441009 2.752285 4.249331 4.995027 4.759012 2.178438 3.438804 2.775477 3.102821 1.096171 3.891739 7.382988 7.106005 2.162408 3.426233 4.886340 4.587048 5.007022 5.501982 5.278058 2.185383 3.762347 3.149749 3.724562 3.956746 2.530821 0.000000 5.114289 4.759398 4.890008 4.169975 2.697252 3.442083 2.172340 5.832261 5.590364 3.893338 1.097742 5.036397 6.480968 3.430100 2.171831 5.955236 4.955069 4.417448 2.430510 2.993338 6.225374 6.748165 5.665810 5.282708 6.576976 5.892594 4.989446 0.000000 2.138362 5.274184 4.145354 2.789497 2.585702 5.142807 4.064918 6.484226 5.971734 6.445820 4.693627 1.101632 3.386471 6.860013 6.100091 4.704428 4.196694 3.279412 2.147671 2.516949 7.391965 6.810344 6.436944 5.478051 6.408951 6.890615 7.318912 4.311322 0.000000 2.115149 5.987899 4.620172 3.430946 3.931922 6.265182 5.442091 7.114482 6.486298 7.652731 6.291719 1.104368 2.587671 8.276207 7.676431 4.779633 4.734950 3.793626 3.705803 3.884746 8.099773 7.172468 7.171490 5.989225 6.641308 7.522204 8.391021 6.027406 1.778082 0.000000 2.184428 5.316471 4.267514 2.795404 3.249697 5.418922 4.578644 6.691578 5.536985 6.718538 5.351103 1.120543 2.801520 7.267812 6.671368 4.553719 4.729113 2.672875 2.765573 3.698149 7.533188 6.892711 6.935047 4.814305 5.851759 6.480856 7.481324 5.132494 1.800822 1.798721 0.000000 2.117741 5.463897 4.005933 3.426323 4.623101 6.281254 5.945485 6.345721 5.757921 7.683959 7.134489 2.593556 1.104219 8.633535 8.393774 3.628890 4.236034 3.724165 4.851444 4.673958 7.354937 6.067293 6.568031 5.458476 5.538747 6.861207 8.165062 7.203207 3.571563 2.265335 3.068680 0.000000 2.140966 4.071265 2.696824 2.774253 4.209531 5.176315 5.216344 4.765022 4.350521 6.511775 6.568530 3.389049 1.101579 7.635919 7.662574 2.009030 3.044596 3.117913 4.785666 4.355795 5.754497 4.363270 5.095658 4.309005 3.988996 5.443534 6.821343 6.901664 4.233575 3.569986 3.839817 1.777206 0.000000 2.180220 4.588662 3.441560 2.782860 4.196615 5.438864 5.272604 5.689865 4.465949 6.759336 6.492629 2.794802 1.120659 7.747993 7.634340 3.020986 4.122036 2.545168 4.398964 4.662965 6.553832 5.475177 6.177579 3.982382 4.257824 5.530110 7.174201 6.703647 3.833554 3.056489 2.711711 1.799353 1.799152 0.000000 7.714894 4.740966 5.995680 6.281452 5.464709 3.461056 3.940164 5.030323 5.186090 2.176444 3.432813 8.301209 8.685380 1.095806 2.183517 6.865882 6.202151 6.292145 5.878839 5.926585 4.577376 6.103726 5.062436 5.430714 6.198337 4.652827 2.487328 4.341696 7.947494 9.369519 8.331132 9.689914 8.632670 8.757628 0.000000 7.203336 5.492974 6.245148 5.977540 4.706683 3.951143 3.459637 6.218627 6.158272 3.436584 2.178033 7.368554 8.443709 2.184751 1.095738 7.288149 6.350012 6.073734 4.722851 5.061979 6.179349 7.294448 6.073645 6.057391 7.245150 6.003981 4.335154 2.503672 6.750766 8.408027 7.386253 9.305366 8.673805 8.576765 2.524229 0.000000 0.9610919 0.4303002 0.3232838 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= 188 188 188 188 188 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 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= 8778 NPrTT= 43743 LenC2= 8274 LenP2D= 27684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.18D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 188 189 189 189 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -599.666467496266 -599.779922267296 -0.113454771031 -599.980935802042 -0.201013534746 -599.978192269938 0.002743532104 -599.984777653077 -0.006585383139 -599.985040426204 -0.000262773127 -599.985053445063 -0.000013018859 -599.985054862841 -0.000001417778 -599.984890305644 0.000164557197 -599.984890577064 -0.000000271420 -599.984890517486 0.000000059578 -599.984890705260 -0.000000187774 -599.984890708472 -0.000000003212 -599.984890708597 -0.000000000125 -599.984890708608 -0.000000000011 -599.984890708599 0.000000000009 -599.984890709 16 5.971913552933e+02 -3.455410875919e+03 1.226716935507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60231147e-01 6.23924801e-02 -3.60236975e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002447878 0.001020972 -0.016731672 -0.004044581 0.004468121 0.003409651 0.000823836 -0.000995597 -0.000327528 -0.008293085 -0.003267501 0.014654808 -0.010901861 -0.002875108 0.000667030 -0.004035636 0.004911794 0.001359885 -0.002106045 -0.006881362 -0.000712583 0.002282710 0.001069709 0.000721890 0.000137788 0.000669251 -0.003612793 0.003073785 0.004993216 -0.000856137 0.000483039 -0.001795193 -0.000269394 0.000914918 0.001284327 0.016990865 0.001781120 -0.000261001 0.016886833 0.008912020 0.003843918 -0.001118694 0.007020779 -0.008905609 0.000268527 0.005250673 0.001232614 -0.002217217 0.000841888 -0.003472822 -0.000679583 -0.002226332 -0.001245648 0.000569297 0.002489609 0.001172656 0.000104058 -0.003352157 0.002597547 -0.001825034 0.005081600 0.003565082 -0.002024719 -0.006366635 0.004910842 -0.000591432 0.000564986 -0.003052527 0.005501302 -0.001478264 -0.003626312 -0.004185924 -0.005825588 0.006476535 0.001116349 0.006487397 0.001878499 -0.001481887 0.001699092 0.003309730 -0.000308242 -0.002814969 -0.005413518 0.000097592 0.000689820 -0.001752109 -0.001173052 -0.002099586 0.001666295 0.000350416 0.001887725 0.000832636 -0.010964975 -0.002119224 -0.001222652 -0.000159161 -0.003068907 -0.001298607 -0.001345776 0.001081526 -0.001113432 -0.011291889 0.005729833 0.001371243 -0.000618767 0.003946602 -0.004095987 -0.000202045 0.016990865 0.004819242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -599.990657068184 -599.990705889055 -0.000048820871 -599.990704591383 0.000001297672 -599.990706602231 -0.000002010848 -599.990680501933 0.000026100298 -599.990680847654 -0.000000345721 -599.990680761062 0.000000086592 -599.990680888325 -0.000000127263 -599.990680890882 -0.000000002557 -599.990680890963 -0.000000000081 -599.990680890969 -0.000000000006 -599.990680891 11 5.967081496985e+02 -3.438205551071e+03 1.218382664635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.985702 -9.922349 -9.914572 -9.905582 -9.905559 -9.905153 -9.902312 -9.896855 -9.896333 -9.894151 -9.893837 -9.891792 -9.883687 -9.879541 -9.879384 -0.831469 -0.779466 -0.735991 -0.704829 -0.661351 -0.655384 -0.633546 -0.611937 -0.600253 -0.576140 -0.543773 -0.523628 -0.504957 -0.473897 -0.443835 -0.429274 -0.421631 -0.402863 -0.393439 -0.387031 -0.386054 -0.374822 -0.365798 -0.362439 -0.350591 -0.345184 -0.338372 -0.330006 -0.327723 -0.323235 -0.312925 -0.310090 -0.300012 -0.294008 -0.290815 -0.277984 -0.264621 -0.259916 -0.211750 -0.205591 -0.158011 -0.030952 -0.025076 0.078063 0.082036 0.090808 0.097584 0.106159 0.106695 0.116513 0.117040 0.123502 0.127270 0.132136 0.137440 0.143452 0.147085 0.150705 0.156099 0.159761 0.163736 0.175248 0.178281 0.189261 0.192300 0.193962 0.198423 0.201357 0.213074 0.220091 0.227349 0.238036 0.246532 0.249090 0.249906 0.255391 0.263377 0.269528 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15.954193 15.954170 15.955378 15.955898 15.956236 15.956235 1.701606 1.443990 1.413566 1.448871 1.578438 1.577574 1.400198 1.330640 1.460323 1.467779 1.441419 1.468176 1.397611 1.255534 1.069466 1.164380 1.111027 1.176324 1.149647 1.213040 1.072100 1.126669 1.093509 1.094202 1.273573 1.088644 1.026097 1.130867 1.206219 1.134845 1.297091 1.120288 1.286651 1.204322 1.260286 1.237838 1.497625 1.459907 1.172316 1.215367 1.651310 1.363065 1.448370 1.198005 1.132122 1.323763 1.457076 1.183335 1.188867 1.200266 1.212295 1.160531 1.090604 1.135948 1.099499 1.146236 1.103488 1.082185 1.203481 1.194978 1.386041 1.052031 1.408308 1.115472 1.268419 1.322041 1.134467 1.241249 1.270877 1.407308 1.138543 1.464070 1.289883 1.388252 1.397658 1.306089 1.503417 1.728168 1.378668 1.383587 1.351304 1.480609 1.386799 1.721939 1.507350 1.811456 1.179670 1.348889 1.820598 2.013886 1.707232 2.061950 2.157044 1.992238 1.713760 1.832402 2.143381 1.937409 2.026605 1.826426 2.064681 1.879729 2.053454 1.954333 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7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15943 0.83083 0.83079 0.77731 0.88886 0.88942 1.21778 0.08410 0.02183 0.40232 1.17437 0.81387 0.72017 0.55657 0.85856 0.85732 0.85364 0.06422 -0.02394 -0.04160 1.17429 0.81407 0.72035 0.66735 0.87267 0.88538 0.90426 0.14275 0.14443 0.18373 1.17440 0.81404 0.72784 0.56629 0.79248 0.87887 0.90360 -0.01862 0.00936 0.15560 1.17424 0.81406 0.72044 0.67816 0.86508 0.89812 0.92121 0.13477 0.18807 0.24146 1.17440 0.81374 0.74998 0.46818 0.91176 0.90355 0.76444 -0.09788 -0.21377 0.21034 1.17439 0.81380 0.75137 0.44834 0.90128 0.91623 0.76377 -0.06146 -0.18932 0.20157 1.17428 0.81422 0.72523 0.71345 0.91557 0.88717 0.89587 0.20856 0.20120 0.20441 1.17428 0.81422 0.72526 0.70995 0.92006 0.90699 0.86948 0.23363 0.23480 0.15259 1.17436 0.81399 0.75130 0.54157 0.91976 0.93568 0.76535 0.04975 0.19388 0.25391 1.17437 0.81400 0.75012 0.55942 0.92067 0.93021 0.76719 0.03891 0.19631 0.25773 1.17429 0.81431 0.73306 0.69785 0.93344 0.82392 0.91839 0.21355 0.11519 0.21645 1.17429 0.81430 0.73332 0.69390 0.87346 0.88678 0.91590 0.16841 0.16516 0.20798 1.17440 0.81412 0.75226 0.53833 0.93430 0.91334 0.76131 0.15441 -0.01805 0.25067 1.17441 0.81414 0.75331 0.53454 0.92382 0.92452 0.75946 0.06389 0.06096 0.24696 0.51746 0.28092 0.51168 0.26611 0.51320 0.29364 0.51624 0.25347 0.50798 0.25012 0.51332 0.27858 0.51114 0.27805 0.51071 0.26256 0.51231 0.26284 0.51158 0.27744 0.51217 0.26814 0.51835 0.25510 0.51731 0.24976 0.51705 0.23560 0.51352 0.27011 0.50893 0.30377 0.51357 0.26943 0.51644 0.25323 0.50843 0.30498 0.51678 0.25912 0.51661 0.25816 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.102674 0.166815 -0.509288 -0.003842 -0.635610 0.315254 0.280030 -0.739952 -0.741275 -0.399546 -0.408935 -0.640439 -0.633513 -0.275098 -0.256008 0.201620 0.222214 0.193157 0.230288 0.241899 0.208091 0.210815 0.226726 0.224849 0.210982 0.219687 0.226558 0.232928 0.247342 0.216370 0.187305 0.217001 0.230324 0.186586 0.224105 0.225233 0.00000 -2.76882348e-01 6.51883599e-02 -3.12665645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7038 0.1657 -0.7947 1.0744 -87.4338 -86.2831 -97.4365 0.6960 2.1113 0.1912 2.9506 4.1014 -7.0520 0.6960 2.1113 0.1912 33.6009 -25.8134 8.3329 11.9761 -7.4418 -9.7335 5.4670 -2.6803 3.2419 -2.5365 -2919.7413 -1397.4419 -327.8257 -32.9086 -23.2755 -54.6308 -10.4962 -9.2268 -1.7845 -718.5846 -637.4704 -310.7783 0.7179 -14.1276 -7.3363 0 -599.9906809 9.945E-9 4.68E-5 2.1937282,3.049277,-5.2430052,0.5174349,1.5696909,0.1421262 C01 [X(C14H21N1)] -0.2768823 0.0651884 -0.3126656 @ -0.000052517 0.000038140 -0.000166715 -0.000046633 0.000014302 0.000003077 0.000063962 0.000068763 -0.000042951 -0.000124898 -0.000037239 -0.000008792 0.000075807 0.000032052 0.000012704 -0.000036764 0.000005607 0.000076208 -0.000039597 -0.000049800 0.000000386 -0.000057347 -0.000039389 -0.000066528 -0.000011557 0.000015573 0.000037982 0.000026364 0.000060650 -0.000023706 -0.000033168 -0.000057851 -0.000005446 0.000045603 0.000214194 0.000059735 0.000126451 -0.000125221 -0.000005033 0.000057413 0.000022200 -0.000012716 0.000051093 -0.000030380 0.000012944 0.000016350 0.000008768 -0.000002672 -0.000011813 -0.000008922 0.000040700 -0.000015497 0.000017618 0.000018104 0.000031385 -0.000005029 0.000027730 0.000003032 -0.000041079 -0.000004106 0.000022339 0.000029147 -0.000008157 -0.000038348 0.000028265 0.000006370 0.000011897 -0.000026668 0.000052979 -0.000008836 -0.000027705 -0.000029525 -0.000043160 0.000041381 -0.000004156 0.000046018 0.000016987 -0.000009164 0.000015624 0.000020042 -0.000009469 -0.000002672 -0.000019712 -0.000007409 -0.000040486 -0.000061465 0.000026260 -0.000032961 -0.000021989 0.000007765 0.000017434 -0.000007777 -0.000024840 -0.000055429 -0.000049255 0.000043055 -0.000028786 -0.000028047 0.000024964 -0.000000380 0.000004599 -0.000007754 0.000037710 0.000021818 -0.000003540 0.000032369 -0.000022577 -0.000008283 182.15649999999994 AuxInfo=1/0/N:8,9,12,13,15,14,11,10,5,3,7,4,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,13.3/rA:36NCCCCC3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s2;s5s6;s2;s2;s6;s7;s1;s1;s10;s11s14;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000210805 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:8,9,12,13,15,14,11,10,5,3,7,4,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,13.3/rA:36NCCCCC3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s2;s5s6;s2;s2;s6;s7;s1;s1;s10;s11s14;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10362.inp" -scrdir="/scratch/" chk=000210805-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 000210805 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000353 0.000077 0.064745 0.019940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.187071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.1240365881 192 444 192 56 56 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 0 182.15649999999994 AuxInfo=1/0/N:8,9,12,13,15,14,11,10,5,3,7,4,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,13.3/rA:36NCCCCC3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s2;s5s6;s2;s2;s6;s7;s1;s1;s10;s11s14;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.914626 0.000000 2.509474 1.557070 0.000000 1.497801 2.602545 1.545052 0.000000 2.507669 3.051948 2.489219 1.543970 0.000000 4.393413 1.542315 2.552422 2.948575 2.586287 0.000000 3.873134 2.590019 2.870517 2.565719 1.525778 1.423913 0.000000 5.011439 1.556492 2.508689 3.912126 4.305982 2.552704 3.749863 0.000000 4.508771 1.560352 2.553598 3.240904 3.981935 2.527074 3.546119 2.530615 0.000000 5.811316 2.564694 3.874235 4.354947 3.868037 1.420441 2.444623 3.026678 3.175439 0.000000 5.027797 3.882342 4.285035 3.847237 2.528720 2.453123 1.419499 4.893664 4.717422 2.795627 0.000000 1.482308 5.089418 3.844340 2.489522 2.906149 5.248409 4.392861 6.319927 5.591119 6.615617 5.247348 0.000000 1.481886 4.412448 3.016497 2.479905 3.842229 5.267954 5.041965 5.372453 4.658108 6.653502 6.295519 2.424289 0.000000 6.636548 3.875617 5.016686 5.217344 4.368921 2.473139 2.844408 4.372676 4.456180 1.409268 2.435000 7.210929 7.645536 0.000000 6.306768 4.397249 5.184926 5.013849 3.843383 2.855436 2.469913 5.158799 5.102934 2.439053 1.408941 6.619416 7.492904 1.414185 0.000000 2.731487 2.159871 1.104898 2.200793 3.470497 3.478442 3.934076 2.785023 2.654419 4.698570 5.353476 4.170514 2.650905 5.939436 6.215469 0.000000 2.753249 2.196065 1.108446 2.152541 2.664139 2.925215 3.102158 2.625590 3.501596 4.179109 4.416051 4.069034 3.429838 5.231009 5.330021 1.779554 0.000000 2.153567 2.801689 2.187967 1.123442 2.177788 3.138272 2.880560 4.276576 2.874829 4.420603 4.062186 2.824182 2.719782 5.272564 5.127533 2.590983 3.084730 0.000000 2.838225 4.001593 3.466408 2.198492 1.105093 3.396684 2.145165 5.347183 4.696631 4.540983 2.648297 2.654845 4.186305 4.806008 4.029266 4.349825 3.720367 2.481630 0.000000 2.636003 3.570137 2.796174 2.152804 1.110536 3.173227 2.171677 4.534069 4.751233 4.402337 2.973231 3.039625 4.057414 4.852140 4.269052 3.762292 2.511883 3.074201 1.778448 0.000000 5.997068 2.221351 3.494844 4.788954 5.067789 2.872229 4.238600 1.104621 2.751994 2.816573 5.196291 7.253199 6.347016 4.131596 5.169828 3.754449 3.698324 4.996995 6.049812 5.385826 0.000000 5.080296 2.196103 2.688836 4.205908 4.912719 3.509928 4.618625 1.106612 2.805441 4.087812 5.861581 6.494627 5.149435 5.457668 6.223294 2.514255 2.821216 4.554923 5.954906 5.102628 1.782579 0.000000 5.142638 2.208039 2.801627 4.155342 4.288011 2.779841 3.754822 1.105012 3.506086 3.234416 4.788235 6.415966 5.682668 4.399268 5.066208 3.258460 2.467809 4.752015 5.372685 4.257417 1.788080 1.791683 0.000000 4.196275 2.218186 2.824277 2.949448 3.708506 2.797067 3.440957 3.510275 1.104605 3.559508 4.537727 5.059326 4.367098 4.638889 5.055303 2.986496 3.884405 2.240249 4.196827 4.643469 3.794020 3.808800 4.382555 0.000000 4.672541 2.204135 2.794890 3.660028 4.693064 3.496061 4.487214 2.751610 1.106906 4.172499 5.740006 5.872994 4.483490 5.504227 6.179447 2.435195 3.721891 3.324765 5.438454 5.369866 3.037978 2.569510 3.794134 1.792746 0.000000 5.561133 2.210711 3.523361 4.220719 4.725962 2.772236 3.970528 2.796075 1.105086 2.889316 4.924669 6.586197 5.760566 4.118313 5.002977 3.689918 4.360270 3.822527 5.401864 5.510156 2.561804 3.206424 3.792246 1.782660 1.790492 0.000000 6.441010 2.752286 4.249331 4.995027 4.759012 2.178438 3.438804 2.775478 3.102822 1.096171 3.891739 7.382988 7.106006 2.162407 3.426232 4.886341 4.587048 5.007022 5.501982 5.278058 2.185383 3.762348 3.149749 3.724563 3.956747 2.530822 0.000000 5.114289 4.759398 4.890007 4.169975 2.697252 3.442083 2.172340 5.832261 5.590365 3.893338 1.097742 5.036397 6.480968 3.430101 2.171831 5.955236 4.955069 4.417448 2.430510 2.993338 6.225374 6.748165 5.665811 5.282708 6.576976 5.892594 4.989446 0.000000 2.138361 5.274183 4.145354 2.789497 2.585702 5.142806 4.064918 6.484226 5.971734 6.445820 4.693626 1.101633 3.386472 6.860013 6.100091 4.704428 4.196694 3.279412 2.147671 2.516949 7.391965 6.810344 6.436944 5.478052 6.408951 6.890615 7.318912 4.311321 0.000000 2.115148 5.987899 4.620173 3.430946 3.931922 6.265182 5.442091 7.114482 6.486298 7.652731 6.291719 1.104368 2.587672 8.276207 7.676432 4.779633 4.734950 3.793627 3.705803 3.884746 8.099774 7.172468 7.171490 5.989225 6.641309 7.522203 8.391021 6.027406 1.778082 0.000000 2.184427 5.316470 4.267514 2.795404 3.249697 5.418922 4.578644 6.691578 5.536985 6.718538 5.351103 1.120544 2.801520 7.267812 6.671368 4.553719 4.729113 2.672875 2.765573 3.698149 7.533188 6.892711 6.935047 4.814305 5.851759 6.480856 7.481324 5.132494 1.800823 1.798721 0.000000 2.117740 5.463897 4.005934 3.426323 4.623101 6.281254 5.945486 6.345721 5.757920 7.683959 7.134488 2.593556 1.104219 8.633535 8.393774 3.628889 4.236034 3.724165 4.851444 4.673957 7.354936 6.067293 6.568031 5.458475 5.538747 6.861206 8.165062 7.203207 3.571563 2.265335 3.068679 0.000000 2.140966 4.071265 2.696824 2.774253 4.209531 5.176315 5.216344 4.765021 4.350520 6.511775 6.568530 3.389048 1.101579 7.635918 7.662574 2.009029 3.044595 3.117913 4.785665 4.355794 5.754497 4.363270 5.095658 4.309005 3.988996 5.443534 6.821344 6.901664 4.233575 3.569986 3.839817 1.777206 0.000000 2.180219 4.588662 3.441561 2.782860 4.196615 5.438864 5.272604 5.689866 4.465949 6.759337 6.492629 2.794802 1.120658 7.747993 7.634340 3.020986 4.122036 2.545169 4.398964 4.662965 6.553832 5.475178 6.177579 3.982382 4.257825 5.530110 7.174202 6.703648 3.833555 3.056489 2.711711 1.799352 1.799152 0.000000 7.714894 4.740966 5.995680 6.281451 5.464709 3.461055 3.940164 5.030323 5.186089 2.176443 3.432814 8.301209 8.685380 1.095806 2.183517 6.865881 6.202151 6.292144 5.878839 5.926585 4.577376 6.103725 5.062436 5.430714 6.198336 4.652827 2.487327 4.341696 7.947494 9.369519 8.331132 9.689913 8.632669 8.757628 0.000000 7.203336 5.492974 6.245148 5.977540 4.706683 3.951143 3.459637 6.218628 6.158272 3.436584 2.178033 7.368554 8.443709 2.184751 1.095738 7.288149 6.350013 6.073734 4.722851 5.061980 6.179349 7.294448 6.073646 6.057391 7.245149 6.003981 4.335153 2.503671 6.750765 8.408027 7.386253 9.305366 8.673805 8.576765 2.524230 0.000000 C14H21N 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 0 182.15649999999994 AuxInfo=1/0/N:8,9,12,13,15,14,11,10,5,3,7,4,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,13.3/rA:36NCCCCC3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s2;s5s6;s2;s2;s6;s7;s1;s1;s10;s11s14;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9610918 0.4303002 0.3232838 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= 8778 NPrTT= 43743 LenC2= 8274 LenP2D= 27684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.18D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -599.686488721848 -599.793510289202 -0.107021567354 -599.986937812363 -0.193427523161 -599.984986771863 0.001951040501 -599.990454562734 -0.005467790871 -599.990744827712 -0.000290264979 -599.990760228796 -0.000015401083 -599.990762004153 -0.000001775358 -599.990608840738 0.000153163416 -599.990609024614 -0.000000183876 -599.990609036526 -0.000000011912 -599.990609217964 -0.000000181438 -599.990609220071 -0.000000002106 -599.990609220207 -0.000000000136 -599.990609220250 -0.000000000044 -599.990609220250 0.000000000000 -599.990609220 16 5.967084346830e+02 -3.438205842103e+03 1.218382761612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257530. 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= 18528 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= 7.62D-15 1.00D-09 XBig12= 2.51D+02 7.51D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.62D-15 1.00D-09 XBig12= 5.77D+01 1.61D+00. 108 vectors produced by pass 2 Test12= 7.62D-15 1.00D-09 XBig12= 2.10D-01 4.07D-02. 108 vectors produced by pass 3 Test12= 7.62D-15 1.00D-09 XBig12= 2.79D-05 3.88D-04. 48 vectors produced by pass 4 Test12= 7.62D-15 1.00D-09 XBig12= 5.35D-09 6.09D-06. 3 vectors produced by pass 5 Test12= 7.62D-15 1.00D-09 XBig12= 4.96D-13 5.32D-08. 1 vectors produced by pass 6 Test12= 7.62D-15 1.00D-09 XBig12= 4.90D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 484 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.774 3.939 164.664 -2.967 1.301 103.215 305.845 2.449 296.617 -12.981 5.488 175.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2397.400S 2017-11-20T16:25:24.000+01:00 -13.98570 -9.92235 -9.91457 -9.90558 -9.90556 -9.90515 -9.90230 -9.89685 -9.89633 -9.89415 -9.89384 -9.89178 -9.88369 -9.87954 -9.87938 -0.83147 -0.77946 -0.73599 -0.70483 -0.66135 -0.65538 -0.63354 -0.61194 -0.60025 -0.57614 -0.54377 -0.52362 -0.50495 -0.47390 -0.44383 -0.42927 -0.42163 -0.40286 -0.39344 -0.38703 -0.38605 -0.37482 -0.36580 -0.36244 -0.35059 -0.34518 -0.33837 -0.33001 -0.32772 -0.32324 -0.31293 -0.31009 -0.30001 -0.29401 -0.29082 -0.27799 -0.26462 -0.25992 -0.21175 -0.20559 -0.15801 -0.03095 -0.02507 0.07807 0.08204 0.09081 0.09759 0.10616 0.10669 0.11651 0.11704 0.12350 0.12727 0.13214 0.13744 0.14346 0.14709 0.15071 0.15610 0.15976 0.16373 0.17526 0.17828 0.18926 0.19230 0.19398 0.19843 0.20137 0.21308 0.22010 0.22735 0.23804 0.24653 0.24909 0.24990 0.25539 0.26338 0.26953 0.27815 0.28476 0.29025 0.30648 0.30935 0.32044 0.32588 0.33023 0.33593 0.35171 0.35468 0.36397 0.37149 0.37778 0.38234 0.38339 0.39637 0.39705 0.40855 0.41379 0.41895 0.42609 0.43235 0.44194 0.45161 0.45563 0.46855 0.47650 0.49749 0.50666 0.51404 0.53299 0.55035 0.55812 0.57725 0.59781 0.60950 0.62574 0.63336 0.64289 0.65848 0.67356 0.70425 0.74468 0.78529 0.82985 0.83616 0.87016 0.87605 0.89626 0.91244 0.93102 0.94010 0.95399 0.96185 0.98119 0.99732 1.02578 1.04036 1.04125 1.08177 1.08678 1.09712 1.10545 1.11282 1.12141 1.14293 1.14385 1.14818 1.15385 1.17752 1.18303 1.22271 1.25770 1.27186 1.29313 1.32497 1.33295 1.33949 1.36943 1.43302 1.49640 1.54519 1.62282 22.35297 22.52799 22.55885 22.59118 22.60457 22.60653 22.62089 22.64523 22.68669 22.69272 22.70422 22.73608 22.76684 22.80814 31.56987 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.102718 0.166403 -0.509143 -0.003906 -0.635509 0.315493 0.280302 -0.739901 -0.741134 -0.399761 -0.408921 -0.640350 -0.633512 -0.275151 -0.255970 0.201601 0.222195 0.193161 0.230254 0.241860 0.208076 0.210830 0.226695 0.224821 0.210959 0.219655 0.226553 0.232938 0.247300 0.216364 0.187277 0.217011 0.230319 0.186578 0.224113 0.225219 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N C C C C C C C C C C C C C C -0.102718 0.166403 -0.085347 0.189255 -0.163396 0.315493 0.280302 -0.094300 -0.085699 -0.173208 -0.175982 0.010591 0.000395 -0.051038 -0.030750 0.00000 2.76537998e-01 7.78518955e-02 3.09979771e-01 1.89773742e+02 3.93865426e+00 1.64663689e+02 -2.96745942e+00 1.30123280e+00 1.03215063e+02 -16.1553 -11.7912 -4.4464 -0.0006 -0.0006 -0.0005 35.6175 66.2471 104.4775 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 35.1026 66.2250 104.4633 108.0631 157.5415 173.7359 203.7203 223.2052 240.2816 241.7771 265.0988 294.3096 308.1840 317.9987 333.7113 364.7213 374.3542 445.2808 458.1687 471.7254 493.7111 529.4570 545.5586 560.3991 607.7151 693.4179 737.9477 767.5773 809.3574 826.3781 855.2538 872.3083 890.8084 908.1409 927.3823 950.8559 959.4260 984.5978 993.8495 1019.5814 1027.5117 1039.3554 1049.5513 1080.0214 1082.9666 1111.5477 1124.6524 1133.1727 1138.6215 1174.7891 1185.0425 1200.1155 1207.9774 1211.2541 1234.8838 1248.3597 1264.6640 1286.9673 1308.4456 1316.5822 1341.2294 1370.0230 1375.4365 1378.5756 1396.3321 1418.4306 1435.4657 1445.8753 1451.7938 1459.7977 1463.7404 1468.6318 1469.0739 1475.2950 1478.6174 1481.3824 1483.9388 1489.6188 1492.2787 1587.3043 1612.2741 2823.7145 2844.3760 2860.1428 2961.1234 2970.6243 2975.7206 2986.0439 3032.3687 3035.6423 3036.9821 3050.7440 3064.4433 3069.7763 3076.6937 3082.1843 3090.0778 3094.5578 3108.9707 3121.8733 3137.5725 3157.9424 2.6556 3.0991 2.8897 2.6348 2.6697 1.2425 1.2785 1.5998 1.3850 1.1114 2.3659 2.6801 2.4430 3.4289 2.7985 3.1124 2.3404 3.1919 2.5108 2.4813 2.6536 2.9319 2.7621 3.3045 5.3619 4.5624 2.1462 1.5953 4.1058 3.6529 1.8594 1.5351 2.2781 2.0024 1.5205 1.4384 1.9213 1.3277 1.4761 1.6851 1.5696 2.4492 2.1760 2.0808 1.3989 2.5006 1.6195 1.6940 1.4943 1.0737 2.0257 2.3533 2.1296 2.3914 1.7561 2.1289 1.6594 1.7968 1.5761 1.3144 1.5760 1.6758 1.2243 3.7659 1.2189 1.1401 2.2283 1.1703 1.1041 1.0834 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