Gaussian 09 GINC-KIMIK2030 CBGUSER 000291404 EM64L-G09RevD.01 11-Apr-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 272.2160999999998 0 1 AuxInfo=1/0/N:22,4,5,18,6,7,13,19,10,11,15,16,12,21,20,8,9,17,14,3,2,1/E:(9,10)(11,12)/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:42O1NN1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s8;s9;s9;s2;s10s14;s11s14;s12;s13;s17s18;s1s2;s3s17;s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s16;s18;s19;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7520.inp" -scrdir="/scratch/" chk=000291404.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 000291404 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 22 22 22 20 14 20 39 21 5 6 23 24 7 25 26 8 27 28 9 29 30 10 11 12 13 15 31 16 32 17 33 18 34 15 16 35 36 19 21 19 37 38 22 40 41 42 1.214 1.4329 1.413 1.0211 1.1562 1.5328 1.5371 1.1079 1.1076 1.5372 1.1077 1.108 1.5038 1.1093 1.1087 1.5036 1.1098 1.1094 1.403 1.4035 1.4023 1.4046 1.3942 1.0893 1.3938 1.0902 1.4031 1.0901 1.3971 1.0896 1.4106 1.4057 1.0867 1.0959 1.404 1.4352 1.3971 1.0902 1.0894 1.5047 1.0977 1.1039 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 14 14 20 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 10 7 7 12 8 8 15 8 8 16 9 9 17 9 9 18 2 2 15 10 10 14 11 11 14 12 12 19 13 13 19 17 17 18 1 1 2 20 20 20 40 40 41 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 22 22 22 20 39 39 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 11 11 12 13 13 15 31 31 16 32 32 17 33 33 18 34 34 15 16 16 14 35 35 14 36 36 19 21 21 19 37 37 18 38 38 2 22 22 40 41 42 41 42 42 126.1254 115.3923 118.4823 111.3788 110.2555 110.2821 109.5491 109.5976 105.6147 111.2949 110.1604 110.1358 109.7214 109.6776 105.699 110.7471 110.0127 110.052 110.295 110.5057 105.0869 110.7402 109.926 109.9712 110.5297 110.5496 104.9772 120.4502 120.4059 119.1422 120.135 120.3572 119.5061 120.7296 119.895 119.3754 120.9505 119.8644 119.185 119.6693 120.2897 120.041 120.4445 119.8088 119.7466 117.3737 122.5511 120.0752 119.6006 119.5526 120.8468 119.5015 120.0876 120.4109 120.8079 119.5629 119.6292 120.423 119.8639 119.7131 119.1489 120.3286 120.5225 122.7398 123.6679 113.5923 112.6091 109.5639 112.6387 106.7339 108.2197 106.7446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 3 3 21 21 17 17 32 32 -1 -2 180.0131 estimate D2E/DX2|estimate D2E/DX2 179.9824 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 20 20 39 39 14 14 39 39 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 27 27 28 28 5 5 29 29 30 30 6 6 11 11 6 6 10 10 7 7 13 13 7 7 12 12 8 8 31 31 8 8 32 32 9 9 33 33 9 9 34 34 2 2 16 16 2 2 15 15 12 12 21 21 13 13 37 37 1 1 1 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 14 14 14 14 20 20 20 20 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 16 15 16 1 22 1 22 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 11 10 11 10 11 12 13 12 13 12 13 15 31 15 31 16 32 16 32 17 33 17 33 18 34 18 34 14 35 14 35 14 36 14 36 19 21 19 21 19 37 19 37 10 35 10 35 11 36 11 36 18 38 18 38 17 38 17 38 40 41 42 40 41 42 179.3333 -0.7157 -0.6885 179.2625 -0.1102 179.9101 179.9122 -0.0675 179.5775 -58.49 57.7176 57.7414 179.6739 -64.1186 -58.5063 63.4262 179.6337 179.6996 -58.1116 57.2181 -58.0556 64.1333 179.4629 57.3879 179.5767 -65.0937 179.4514 -58.127 56.974 57.2646 179.6862 -65.2128 -58.4229 63.9986 179.0996 -91.952 87.5623 146.0243 -34.4614 30.2648 -150.2209 88.7222 -90.7908 -33.3468 147.1402 -149.138 31.349 179.7429 -0.2406 0.2226 -179.761 -179.7129 0.2737 -0.1923 179.7943 -179.7263 0.1955 -0.2092 179.7127 179.7377 -0.193 0.2216 -179.7091 -0.1063 179.8852 179.8773 -0.1312 0.0457 -179.9496 -179.941 0.0637 0.0613 -179.9456 -179.8607 0.1324 -0.0836 179.9126 179.8471 -0.1566 179.9092 -0.0822 -0.0431 179.9655 -179.8766 0.1186 0.0731 -179.9316 0.0767 -179.9272 -179.9164 0.0797 -0.0656 179.9384 179.9381 -0.0579 118.5674 -0.0528 -118.705 -61.4531 179.9268 61.2745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 11061 LenP2D= 34693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.03D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00277 0.00319 0.00529 0.00704 0.00717 0.01090 0.01255 0.01387 0.01497 0.01519 0.01531 0.01771 0.01938 0.02025 0.02040 0.02049 0.02051 0.02053 0.02061 0.02077 0.02087 0.02092 0.02101 0.02110 0.02114 0.02121 0.02128 0.03472 0.03521 0.04102 0.04127 0.04778 0.04782 0.05358 0.05454 0.06467 0.07121 0.07480 0.08063 0.08284 0.08324 0.09188 0.09298 0.12191 0.12208 0.12819 0.12831 0.14697 0.15245 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16008 0.16024 0.16033 0.21404 0.21885 0.21912 0.21946 0.22019 0.22037 0.22265 0.23015 0.23225 0.23473 0.23573 0.24090 0.24962 0.24981 0.25000 0.25754 0.28749 0.28773 0.29444 0.31467 0.31991 0.32507 0.32641 0.32667 0.32712 0.32740 0.32817 0.32846 0.32858 0.33085 0.33236 0.33791 0.33944 0.33978 0.34786 0.34797 0.34803 0.34857 0.34885 0.34899 0.35199 0.36068 0.39582 0.40263 0.40942 0.41303 0.41400 0.41632 0.44100 0.44159 0.44792 0.44982 0.45120 0.45524 0.45918 0.46038 0.47582 0.52331 0.81697 1.22929 RFO step: Lambda=-7.75863600D-08. 1 2 0.00131677 0.00000096 0.00000054 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.39153 2.69436 2.64161 1.93346 2.26047 2.91753 2.93786 2.09520 2.09567 2.93877 2.09574 2.09533 2.87431 2.09344 2.09384 2.87305 2.09250 2.09282 2.68065 2.67935 2.67356 2.68352 2.66110 2.07305 2.66546 2.07371 2.68627 2.07099 2.67034 2.07272 2.68515 2.68441 2.07567 2.06215 2.68728 2.72258 2.66353 2.06948 2.06805 2.89230 2.08994 2.07724 2.09002 2.25067 2.00908 2.02343 1.96742 1.91672 1.91554 1.90302 1.90321 1.85442 1.96368 1.91520 1.91617 1.90532 1.90522 1.85504 1.96304 1.89509 1.89573 1.92154 1.92242 1.86300 1.96166 1.89575 1.89620 1.92377 1.91878 1.86486 2.11415 2.11593 2.05243 2.10810 2.10862 2.06586 2.11490 2.08649 2.08179 2.13358 2.08017 2.06942 2.10877 2.09358 2.08082 2.11428 2.08046 2.08843 2.05110 2.15123 2.08085 2.10227 2.08894 2.09197 2.08234 2.11913 2.08171 2.09599 2.09439 2.09280 2.10040 2.09414 2.08864 2.08106 2.09082 2.11129 2.15979 2.14105 1.98234 1.94359 1.89354 1.94383 1.89713 1.88750 1.89727 3.14093 3.14088 3.13306 -0.01332 -0.00479 3.13202 0.00261 -3.13830 3.14043 -0.00048 3.13990 -1.01834 1.01439 1.01426 3.13921 -1.11125 -1.01825 1.10670 3.13943 3.13203 -1.02017 0.99947 -1.01779 1.11320 3.13284 1.00003 3.13101 -1.13253 3.12971 -1.02011 1.00234 0.99916 3.13252 -1.12821 -1.02176 1.11160 3.13406 -1.57374 1.52741 2.59352 -0.58852 0.54365 -2.63839 1.55631 -1.54731 -0.56110 2.61846 -2.61239 0.56717 3.09922 -0.04793 -0.00336 3.13268 -3.09871 0.04836 0.00382 -3.13230 -3.10183 0.04407 0.00271 -3.13457 3.10247 -0.04481 -0.00206 3.13385 -0.00056 3.13630 -3.13661 0.00025 -0.00032 -3.13863 3.13583 -0.00249 -0.00120 -3.13889 3.13612 -0.00157 -0.00014 3.13742 -3.13602 0.00155 3.14114 0.00429 0.00413 -3.13272 -3.14041 -0.00203 -0.00368 3.13470 -0.00104 -3.13864 3.13666 -0.00095 0.00170 3.13925 -3.13588 0.00167 2.08519 -0.00200 -2.08951 -1.05707 3.13892 1.05141 0.00001 0.00003 0.00003 0.00000 0.00016 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 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-0.00004 0.00010 0.00009 0.00009 -0.00001 -0.00004 -0.00014 0.00003 -0.00007 0.00001 -0.00009 0.00004 -0.00005 0.00005 -0.00003 -0.00006 -0.00001 -0.00005 0.00000 -0.00005 0.00000 0.00005 0.00010 -0.00005 -0.00009 0.00005 0.00001 -0.00008 -0.00008 0.00000 0.00001 -0.00004 -0.00009 -0.00004 -0.00009 0.00010 0.00005 0.00010 0.00005 0.00002 0.00014 0.00006 0.00018 0.00005 -0.00008 0.00004 -0.00008 -0.00123 -0.00123 -0.00121 0.00076 0.00075 0.00077 0.00007 0.00011 -0.00005 0.00000 0.00004 -0.00005 -0.00003 0.00000 0.00004 -0.00004 0.00004 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00004 0.00000 0.00004 0.00000 0.00004 0.00004 0.00002 0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00005 0.00001 0.00001 -0.00007 0.00003 0.00004 0.00002 0.00007 -0.00011 0.00004 0.00001 0.00000 0.00005 -0.00012 0.00004 0.00002 0.00001 0.00004 0.00000 0.00005 -0.00012 0.00002 0.00003 0.00001 -0.00001 -0.00008 0.00004 0.00002 0.00004 0.00001 -0.00001 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-0.00007 -0.00003 0.00003 0.00007 -0.00008 -0.00014 0.00003 -0.00003 -0.00007 -0.00004 0.00002 0.00006 0.00001 -0.00006 0.00001 -0.00005 0.00006 0.00002 0.00005 0.00001 -0.00001 0.00011 0.00005 0.00016 0.00008 -0.00003 0.00005 -0.00007 -0.00125 -0.00126 -0.00126 0.00086 0.00084 0.00085 2.39161 2.69447 2.64155 1.93346 2.26051 2.91748 2.93783 2.09520 2.09571 2.93872 2.09578 2.09533 2.87432 2.09345 2.09387 2.87304 2.09250 2.09287 2.68066 2.67939 2.67356 2.68356 2.66114 2.07307 2.66549 2.07372 2.68630 2.07100 2.67035 2.07274 2.68514 2.68440 2.07569 2.06214 2.68727 2.72262 2.66357 2.06949 2.06806 2.89224 2.08997 2.07729 2.09004 2.25074 2.00897 2.02346 1.96744 1.91672 1.91559 1.90289 1.90325 1.85444 1.96369 1.91524 1.91617 1.90537 1.90510 1.85506 1.96308 1.89509 1.89573 1.92145 1.92246 1.86302 1.96170 1.89576 1.89619 1.92369 1.91882 1.86486 2.11413 2.11593 2.05245 2.10815 2.10857 2.06587 2.11488 2.08650 2.08179 2.13357 2.08014 2.06947 2.10877 2.09355 2.08086 2.11428 2.08046 2.08844 2.05100 2.15126 2.08091 2.10224 2.08892 2.09202 2.08231 2.11919 2.08168 2.09599 2.09438 2.09280 2.10039 2.09415 2.08864 2.08107 2.09085 2.11126 2.15980 2.14101 1.98237 1.94370 1.89356 1.94386 1.89708 1.88741 1.89724 3.14099 3.14147 3.13325 -0.01314 -0.00485 3.13195 0.00354 -3.13950 -3.14158 -0.00143 3.13888 -1.01926 1.01352 1.01339 3.13844 -1.11197 -1.01916 1.10588 3.13866 3.13208 -1.02021 0.99946 -1.01782 1.11309 3.13275 0.99997 3.13088 -1.13264 3.12986 -1.02003 1.00242 0.99922 3.13251 -1.12822 -1.02168 1.11161 3.13406 -1.57244 1.52866 2.59485 -0.58724 0.54499 -2.63710 1.55810 -1.54563 -0.55929 2.62016 -2.61056 0.56889 3.09921 -0.04798 -0.00331 3.13269 -3.09864 0.04834 0.00384 -3.13237 -3.10184 0.04395 0.00280 -3.13459 3.10256 -0.04482 -0.00207 3.13374 -0.00062 3.13630 -3.13664 0.00029 -0.00039 -3.13866 3.13585 -0.00242 -0.00128 -3.13903 3.13615 -0.00160 -0.00022 3.13739 -3.13599 0.00161 3.14115 0.00423 0.00415 -3.13277 -3.14035 -0.00201 -0.00363 3.13471 -0.00105 -3.13854 3.13670 -0.00078 0.00178 3.13922 -3.13583 0.00160 2.08395 -0.00326 -2.09077 -1.05621 3.13976 1.05226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000014 0.006679 0.001317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.990100e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 22 22 22 20 14 20 39 21 5 6 23 24 7 25 26 8 27 28 9 29 30 10 11 12 13 15 31 16 32 17 33 18 34 15 16 35 36 19 21 19 37 38 22 40 41 42 1.2655 1.4258 1.3979 1.0231 1.1962 1.5439 1.5547 1.1087 1.109 1.5551 1.109 1.1088 1.521 1.1078 1.108 1.5204 1.1073 1.1075 1.4185 1.4179 1.4148 1.4201 1.4082 1.097 1.4105 1.0974 1.4215 1.0959 1.4131 1.0968 1.4209 1.4205 1.0984 1.0912 1.422 1.4407 1.4095 1.0951 1.0944 1.5305 1.1059 1.0992 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 14 14 20 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 10 7 7 12 8 8 15 8 8 16 9 9 17 9 9 18 2 2 15 10 10 14 11 11 14 12 12 19 13 13 19 17 17 18 1 1 2 20 20 20 40 40 41 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 22 22 22 20 39 39 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 11 11 12 13 13 15 31 31 16 32 32 17 33 33 18 34 34 15 16 16 14 35 35 14 36 36 19 21 21 19 37 37 18 38 38 2 22 22 40 41 42 41 42 42 128.9538 115.112 115.9338 112.7251 109.8201 109.7523 109.0347 109.046 106.2507 112.5107 109.7329 109.7883 109.1666 109.161 106.2859 112.4742 108.5804 108.6176 110.096 110.1466 106.7421 112.3947 108.6185 108.6442 110.2239 109.9383 106.8487 121.1321 121.2338 117.5954 120.7851 120.815 118.3653 121.1746 119.5468 119.2778 122.2452 119.185 118.5691 120.8239 119.9534 119.2223 121.1393 119.2016 119.6583 117.5193 123.2563 119.2238 120.451 119.6876 119.8608 119.3094 121.4172 119.2732 120.0913 119.9999 119.9084 120.3439 119.9852 119.6705 119.2361 119.7952 120.9683 123.747 122.6731 113.5799 111.3595 108.492 111.373 108.6977 108.1457 108.7056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 3 21 17 32 -1 179.9623 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 20 20 39 39 14 14 39 39 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 27 27 28 28 5 5 29 29 30 30 6 6 11 11 6 6 10 10 7 7 13 13 7 7 12 12 8 8 31 31 8 8 32 32 9 9 33 33 9 9 34 34 2 2 16 16 2 2 15 15 12 12 21 21 13 13 37 37 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 14 14 14 14 20 20 20 20 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 22 15 16 15 16 1 22 1 22 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 11 10 11 10 11 12 13 12 13 12 13 15 31 15 31 16 32 16 32 17 33 17 33 18 34 18 34 14 35 14 35 14 36 14 36 19 21 19 21 19 37 19 37 10 35 10 35 11 36 11 36 18 38 18 38 17 38 17 38 40 41 42 40 41 179.5109 -0.7633 -0.2745 179.4513 0.1496 -179.8113 -180.0665 -0.0274 179.9028 -58.3467 58.1201 58.1128 179.8633 -63.67 -58.3412 63.4093 179.8761 179.4521 -58.4517 57.2656 -58.3148 63.7815 179.4987 57.2973 179.3936 -64.8892 179.3193 -58.4481 57.4301 57.2477 179.4803 -64.6415 -58.5424 63.6902 179.5684 -90.1685 87.5143 148.5977 -33.7196 31.1488 -151.1685 89.1703 -88.6544 -32.1485 150.0268 -149.6791 32.4962 177.572 -2.7462 -0.1924 179.4895 -177.5432 2.7708 0.2187 -179.4673 -177.7215 2.5252 0.1554 -179.5979 177.7585 -2.5676 -0.1178 179.5561 -0.0319 179.6968 -179.7146 0.0141 -0.0183 -179.8304 179.6695 -0.1425 -0.0687 -179.8451 179.6864 -0.09 -0.0082 179.7612 -179.6806 0.0888 179.9742 0.2459 0.2369 -179.4914 -179.9324 -0.1162 -0.211 179.6051 -0.0594 -179.8309 179.7172 -0.0543 0.0972 179.866 -179.6728 0.0959 119.4728 -0.1147 -119.7201 -60.5659 179.8466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:22,4,5,18,6,7,13,19,10,11,15,16,12,21,20,8,9,17,14,3,2,1/E:(9,10)(11,12)/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:42O1NN1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s8;s9;s9;s2;s10s14;s11s14;s12;s13;s17s18;s1s2;s3s17;s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s16;s18;s19;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307767 0.000000 14.112999 14.028243 0.000000 7.246910 6.447028 7.913555 0.000000 8.702513 7.952063 6.589967 1.532797 0.000000 6.613745 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0.000000 2.349723 0.000000 14.471838 14.256924 0.000000 7.448965 6.526653 8.053520 0.000000 8.922757 8.047000 6.718418 1.543892 0.000000 6.793853 5.807154 8.924077 1.554651 2.579728 0.000000 9.774593 8.957848 6.089452 2.576910 1.555129 3.968272 0.000000 5.378551 4.286993 10.276813 2.557011 3.933537 1.521021 5.133908 0.000000 11.217245 10.416791 4.923869 3.930361 2.555673 5.135357 1.520355 6.450254 0.000000 5.393373 3.734375 11.380436 3.415197 4.778016 2.560626 5.881682 1.418540 7.211064 0.000000 4.287218 3.773062 10.620531 3.392329 4.769131 2.561312 5.859843 1.417851 7.203763 2.426088 0.000000 11.758934 11.200951 3.566694 4.768172 3.397403 5.871027 2.552435 7.209622 1.414787 8.147687 7.775729 0.000000 12.177692 11.158773 5.454875 4.760302 3.397004 5.863257 2.557344 7.193802 1.420057 7.757571 8.127922 2.434579 0.000000 2.997843 1.425795 12.898777 5.151193 6.655887 4.382995 7.632447 2.862642 9.066398 2.455640 2.443172 9.840744 9.817829 0.000000 4.395783 2.433941 12.628004 4.639142 6.085384 3.858609 7.092800 2.462386 8.484741 1.408193 2.804751 9.406851 9.063532 1.420920 0.000000 2.925137 2.504430 11.945009 4.630756 6.085399 3.869259 7.080636 2.476663 8.483950 2.828249 1.410501 9.088511 9.390805 1.420527 2.451086 0.000000 13.136143 12.563976 2.636917 6.088275 4.635491 7.096444 3.862191 8.496500 2.466441 9.413409 9.101364 1.421511 2.817977 11.188806 10.710692 10.439535 0.000000 13.506692 12.519351 4.908503 6.076496 4.630660 7.084705 3.860891 8.477102 2.467537 9.070510 9.398993 2.823168 1.413084 11.161915 10.402894 10.698190 2.442690 0.000000 13.958216 13.177120 3.565968 6.651799 5.148538 7.636134 4.379258 9.068415 2.859478 9.830892 9.844207 2.463728 2.448635 11.798175 11.166393 11.182923 1.422049 1.409477 0.000000 1.265544 1.397877 14.933392 7.494687 9.013017 6.810807 9.880140 5.310850 11.348179 4.992774 4.490814 12.026550 12.192904 2.548144 3.778599 3.085314 13.406866 13.549802 14.120864 0.000000 13.819968 13.451647 1.196189 7.108604 5.717409 8.039851 5.030374 9.419892 3.779319 10.451929 9.873601 2.478789 4.258691 12.082131 11.723955 11.210721 1.440728 3.761194 2.478112 14.200931 0.000000 2.456722 2.451193 16.420205 8.875046 10.406728 8.208228 11.237349 6.691498 12.721114 6.180442 5.980615 13.454235 13.511678 3.841303 4.843081 4.587487 14.839962 14.885055 15.513854 1.530542 15.668444 0.000000 6.991957 6.371944 7.994754 1.108731 2.184878 2.184160 2.809814 2.786558 4.228273 3.810058 3.157842 4.858933 5.275297 5.051142 4.824876 4.331909 6.252377 6.576475 7.001334 7.180175 7.136909 8.595994 0.000000 7.516400 6.339933 8.725390 1.108983 2.184194 2.184494 2.810664 2.778878 4.221411 3.185038 3.768890 5.275665 4.838848 5.041226 4.342763 4.799873 6.577125 6.224970 6.985062 7.403113 7.713600 8.682627 1.774061 0.000000 9.477453 8.387477 7.051706 2.183970 1.109019 2.814214 2.186508 4.226100 2.778915 4.856253 5.281742 3.781166 3.160703 6.994741 6.235093 6.581979 4.805792 4.328945 5.036400 9.457856 5.993816 10.806016 3.101453 2.542068 0.000000 9.068395 8.412965 6.122813 2.184520 1.108799 2.813205 2.186273 4.231411 2.788863 5.287874 4.865054 3.172819 3.794710 7.002955 6.580945 6.249790 4.349254 4.819629 5.057446 9.285720 5.229146 10.738000 2.545406 3.101371 1.774552 0.000000 6.973868 6.297181 8.479523 2.177545 2.799295 1.107803 4.245955 2.167635 5.249123 3.414189 2.721576 5.737162 6.099400 4.885994 4.595458 4.111655 6.908340 7.208285 7.572843 7.159267 7.695299 8.616888 2.525498 3.090896 3.134417 2.576586 0.000000 7.514281 6.279211 9.162243 2.178185 2.790584 1.108010 4.241539 2.168435 5.235043 2.709842 3.423393 6.085666 5.715438 4.889736 4.098960 4.615611 7.193289 6.876967 7.545867 7.397702 8.223178 8.718313 3.091104 2.534041 2.568024 3.117636 1.778226 0.000000 9.427543 8.843836 6.000583 2.796024 2.178094 4.244164 1.107303 5.244845 2.168302 6.115432 5.719591 2.705706 3.417953 7.562072 7.213192 6.883432 4.106235 4.603739 4.887183 9.641568 5.059607 11.017358 2.572397 3.130348 3.092300 2.527550 4.420762 4.765472 0.000000 9.811569 8.808392 6.957606 2.788425 2.178557 4.240353 1.107475 5.233004 2.164793 5.736880 6.070535 3.409002 2.706014 7.544016 6.888446 7.177412 4.598867 4.098015 4.877515 9.796463 5.858344 11.071967 3.115621 2.564860 2.534710 3.092449 4.766009 4.422342 1.778624 0.000000 6.427303 4.600551 11.358959 3.503208 4.664457 2.768332 5.747566 2.179557 6.982280 1.097010 3.425348 8.039110 7.336138 3.444038 2.167347 3.925193 9.234366 8.621258 9.496811 5.927926 10.366339 7.003534 4.156985 3.087653 4.511517 5.301447 3.742107 2.507909 6.164760 5.491100 0.000000 4.712727 4.660473 9.950663 3.457721 4.642086 2.763496 5.702133 2.175295 6.963071 3.423377 1.097361 7.345077 8.015518 3.430897 3.902060 2.161970 8.650982 9.223199 9.515469 5.164957 9.291507 6.690972 3.020379 4.093757 5.291867 4.513206 2.523448 3.751701 5.438038 6.094156 4.337210 0.000000 11.214903 10.862022 3.533420 4.656833 3.480219 5.732016 2.763662 6.985440 2.179673 8.049452 7.360533 1.095921 3.433339 9.523024 9.243776 8.649607 2.177804 3.918988 3.450885 11.583897 2.692700 13.038346 4.520438 5.298356 4.122445 3.057893 5.476627 6.128052 2.511306 3.743499 8.089445 6.810104 0.000000 11.970494 10.768844 6.551688 4.626857 3.465390 5.703895 2.756567 6.941563 2.177028 7.314635 7.996055 3.428301 1.096839 9.465395 8.594885 9.192712 3.914795 2.175717 3.438667 11.874674 5.355505 13.128372 5.272615 4.476352 3.037988 4.122017 6.123053 5.442145 3.739901 2.500440 6.779224 8.032940 4.341015 0.000000 4.903788 2.645050 13.488790 5.449843 6.845678 4.732440 7.798104 3.452117 9.169968 2.172928 3.903112 10.182862 9.625708 2.186243 1.098398 3.448013 11.463457 10.963233 11.821737 4.039887 12.542169 4.795821 5.724358 4.994631 6.884233 7.431709 5.543235 4.797629 7.991425 7.473707 2.488687 5.000420 10.096248 9.053801 0.000000 2.208515 2.746544 12.339605 5.437197 6.847047 4.747758 7.779713 3.467483 9.170699 3.919458 2.187461 9.658997 10.169053 2.173630 3.437393 1.091242 11.013824 11.458808 11.852424 2.793022 11.683548 4.315887 4.975667 5.687742 7.436518 6.908048 4.823238 5.568416 7.458721 7.942042 5.016364 2.504318 9.117098 10.043246 4.346480 0.000000 14.273167 13.153717 5.731818 6.830899 5.434979 7.780271 4.733976 9.153810 3.456077 9.624765 10.167228 3.918261 2.177822 11.812223 10.956819 11.445641 3.436378 1.095123 2.171192 14.242861 4.645704 15.537642 7.422841 6.870276 4.972156 5.710352 7.975271 7.450883 5.551701 4.799040 9.071233 10.068280 5.014091 2.503149 11.434867 12.257388 0.000000 15.017779 14.244529 3.542551 7.720248 6.203713 8.653017 5.473549 10.105822 3.953797 10.867553 10.883465 3.453324 3.445799 12.858981 12.215863 12.234635 2.183222 2.184416 1.094366 15.190341 2.700831 16.588881 8.077616 8.062037 6.039362 6.058497 8.548281 8.520964 5.960709 5.953692 10.509056 10.532448 4.350203 4.348875 12.862763 12.897637 2.514731 0.000000 3.222516 1.023142 14.880040 6.981949 8.489432 6.274713 9.384109 4.780530 10.837164 3.943818 4.521115 11.715258 11.474204 2.077957 2.538574 3.381504 13.064516 12.841097 13.588154 2.062002 14.024467 2.504533 6.940637 6.662799 8.731594 8.946729 6.875089 6.608475 9.352599 9.135255 4.623257 5.491000 11.454424 10.995077 2.299611 3.750012 13.407475 14.653371 0.000000 3.181464 2.760081 16.940451 9.278007 10.789258 8.472211 11.717626 6.956627 13.176029 6.326679 6.364224 13.947106 13.901630 4.134819 4.964759 5.017462 15.308455 15.259822 15.927669 2.190594 16.167590 1.105947 9.112306 9.082008 11.092789 11.118825 8.882642 8.865711 11.585385 11.549189 7.068352 7.132979 13.578925 13.480265 4.774131 4.860791 15.870107 16.990884 2.561302 0.000000 2.562486 3.368225 16.925200 9.605224 11.128720 8.958185 11.934604 7.459816 13.417753 7.088024 6.598359 14.074920 14.278304 4.673212 5.800284 5.187918 15.467210 15.645931 16.210623 2.148975 16.227281 1.099230 9.234094 9.479636 11.594665 11.396277 9.280252 9.539818 11.636778 11.819683 7.967601 7.181471 13.590639 13.948513 5.843902 4.702393 16.341012 17.284854 3.573304 1.791889 0.000000 3.182944 2.757949 16.616946 8.976840 10.519784 8.455995 11.239611 6.952370 12.743688 6.319292 6.364786 13.544675 13.485160 4.131438 4.956995 5.019734 14.941284 14.879829 15.568879 2.190795 15.824640 1.105989 8.703528 8.657904 10.912685 10.950692 8.978488 8.949646 11.023319 10.972803 7.060256 7.137655 13.170232 13.045037 4.765092 4.869426 15.499625 16.653736 2.557095 1.791145 1.792012 0.000000 0.9078354 0.0620689 0.0594982 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= 237 237 238 239 239 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 10944 LenP2D= 34303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.47D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 237 237 237 238 239 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -919.096937909267 -919.097046546193 -0.000108636926 -919.364640437714 -0.267593891521 -919.388349610975 -0.023709173261 -919.511133632675 -0.122784021700 -919.515324151952 -0.004190519277 -919.516945547624 -0.001621395671 -919.517145402087 -0.000199854463 -919.517173145904 -0.000027743818 -919.517032031516 0.000141114388 -919.517032147589 -0.000000116073 -919.517032389927 -0.000000242338 -919.517032524684 -0.000000134758 -919.517032551648 -0.000000026963 -919.517032554211 -0.000000002563 -919.517032554306 -0.000000000095 -919.517032554383 -0.000000000076 -919.517032554382 0.000000000000 -919.517032554 18 9.156872704364e+02 -5.110485257284e+03 1.789080935166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61119670e+00 2.82752061e+00 3.46404174e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019909299 -0.070164358 -0.001727684 -0.003844063 -0.005891890 -0.000996163 -0.045047816 -0.075483760 -0.014493107 -0.002730862 -0.000335403 -0.001608291 0.002572826 -0.000339898 0.001187089 -0.000959404 -0.000037980 -0.006235324 0.001197783 -0.000582080 0.007362259 -0.008467128 -0.000913065 -0.008638854 0.007199591 -0.001801758 0.008472666 -0.001102257 0.005020269 0.000141018 -0.002858792 0.000032248 -0.000114461 0.004241860 -0.001061928 0.000466549 0.002174568 0.004534880 -0.000090890 0.018463521 0.004641021 0.004689264 0.002061405 -0.000054236 0.001319943 0.004996743 -0.017201068 0.002524532 -0.006959140 -0.012269572 -0.003101893 -0.006542285 0.009455637 -0.002087749 -0.008809758 0.004540331 -0.002033708 0.010434960 0.068631577 -0.000549656 0.041298094 0.070109695 0.013415046 0.017418220 -0.004381260 0.004576952 -0.000219919 -0.001006917 -0.000603628 -0.000139084 0.001345670 -0.000380402 0.000135635 0.001229069 0.000384943 0.000126528 -0.000993881 0.000435697 -0.000725296 -0.000854636 0.002656110 -0.000637873 0.001223309 0.002415419 0.000239372 -0.000532260 -0.003046977 -0.000038884 0.000938563 -0.002892658 -0.002719524 0.004036778 -0.001519798 -0.002375901 -0.003458663 -0.001210300 0.001264507 -0.003109972 0.000927081 0.002778397 0.003352189 0.001544178 0.005062552 0.005609227 0.000972876 -0.000529931 0.005155566 -0.000416900 -0.001959130 0.002916788 -0.000248196 -0.003200148 -0.000762601 -0.000691065 0.002399509 -0.000395399 0.000652762 0.000369918 0.004227244 -0.004156777 -0.003116431 0.000016974 -0.000777153 -0.001543061 0.004615551 0.003477249 0.075483760 0.014698747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.530100585366 -919.530167173804 -0.000066588438 -919.530167730523 -0.000000556719 -919.530167970275 -0.000000239752 -919.530168421000 -0.000000450726 -919.530168434193 -0.000000013193 -919.530168434575 -0.000000000382 -919.530168434744 -0.000000000170 -919.530168434799 -0.000000000055 -919.530168435 9 9.147098557280e+02 -5.070380213553e+03 1.769533903349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.741737 -14.047194 -14.017237 -10.012525 -9.957356 -9.956954 -9.949915 -9.935533 -9.931864 -9.930189 -9.928087 -9.926556 -9.913935 -9.913298 -9.912526 -9.909756 -9.909753 -9.905376 -9.905029 -9.903094 -9.901360 -9.900856 -0.954852 -0.867105 -0.839302 -0.803817 -0.779171 -0.744288 -0.722036 -0.709034 -0.695910 -0.679480 -0.672284 -0.642040 -0.598563 -0.594463 -0.572528 -0.559012 -0.544909 -0.529841 -0.516897 -0.492875 -0.490819 -0.456232 -0.445649 -0.436183 -0.427095 -0.423589 -0.411924 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2.640306 2.543760 2.730219 2.758466 2.902000 2.943433 3.376725 3.005092 2.952181 3.525128 2.894462 3.090123 2.956365 4.988589 57.411013 57.407648 57.405820 57.417750 57.412913 57.412307 57.409250 57.408318 57.386304 57.406819 57.404448 57.397517 57.384294 57.380475 57.382211 57.397538 57.397882 57.381979 57.383263 80.059554 80.072511 105.846634 9.147098557280D+02 PT2883.400S 2018-04-11T06:49:44.000+02:00 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 39 40 41 42 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.223603 -0.464125 0.003237 -0.374418 -0.379109 -0.591110 -0.585359 0.538047 0.532376 -0.415524 -0.432539 -0.555597 -0.419415 0.470451 -0.461642 -0.350645 0.391824 -0.210295 -0.392194 0.227786 -0.282585 -0.820132 0.218438 0.214117 0.215539 0.218736 0.213982 0.209257 0.218988 0.214562 0.237382 0.239468 0.268393 0.247493 0.222208 0.308118 0.236602 0.262396 0.302042 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231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74174 -14.04719 -14.01724 -10.01253 -9.95736 -9.95695 -9.94992 -9.93553 -9.93186 -9.93019 -9.92809 -9.92656 -9.91393 -9.91330 -9.91253 -9.90976 -9.90975 -9.90538 -9.90503 -9.90309 -9.90136 -9.90086 -0.95485 -0.86710 -0.83930 -0.80382 -0.77917 -0.74429 -0.72204 -0.70903 -0.69591 -0.67948 -0.67228 -0.64204 -0.59856 -0.59446 -0.57253 -0.55901 -0.54491 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13252 0.85920 0.97345 0.86268 1.29100 1.05029 1.03640 0.42650 0.23506 0.39153 1.15915 0.83112 0.82428 0.74525 0.98251 0.98370 1.15237 0.15271 0.14334 0.46314 1.16045 0.82963 0.95301 0.76590 0.87999 0.99007 0.83199 0.20511 0.17615 0.23027 1.17432 0.81421 0.72590 0.61824 0.85328 0.92207 0.87232 0.05577 0.21560 0.11362 1.17432 0.81421 0.72574 0.62041 0.85807 0.92213 0.86743 0.06183 0.21862 0.10869 1.17426 0.81416 0.72025 0.69756 0.86232 0.93240 0.87925 0.08227 0.27330 0.14488 1.17426 0.81416 0.72033 0.70039 0.85575 0.93590 0.88455 0.07478 0.27127 0.14286 1.17440 0.81397 0.75441 0.40143 0.89460 0.91167 0.77313 -0.13699 -0.29003 0.17662 1.17443 0.81394 0.75879 0.39174 0.90332 0.91369 0.75449 -0.14128 -0.26730 0.17515 1.17439 0.81404 0.75099 0.55032 0.90640 0.93041 0.77578 0.09827 0.16096 0.24382 1.17439 0.81399 0.75031 0.57280 0.91276 0.92896 0.76884 0.10959 0.13635 0.24642 1.17438 0.81391 0.75070 0.60152 0.89741 0.94439 0.76797 0.13243 0.22998 0.23213 1.17441 0.81403 0.75410 0.56122 0.91286 0.93065 0.76210 0.10298 0.15795 0.23634 1.17439 0.81410 0.76438 0.31751 0.80481 0.95542 0.80953 -0.09186 -0.20222 0.17989 1.17434 0.81409 0.74532 0.55433 0.91682 0.90785 0.80326 0.16595 0.10712 0.26187 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37 38 39 40 41 42 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.258635 -0.437555 -0.022573 -0.365331 -0.371444 -0.580649 -0.574246 0.526790 0.523039 -0.405379 -0.414421 -0.544823 -0.406633 0.474046 -0.450944 -0.357487 0.390251 -0.208277 -0.379813 0.209542 -0.268354 -0.800445 0.213433 0.208145 0.209764 0.214215 0.212063 0.206423 0.216825 0.211327 0.232090 0.233106 0.262505 0.241125 0.214021 0.306888 0.234381 0.259294 0.306574 0.236216 0.269308 0.235640 0.00000 1.48200614e+00 2.99861162e+00 3.43537880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7669 7.6217 0.8732 8.5465 -143.6483 -135.6698 -134.5139 -4.4238 2.0553 0.2130 -5.7043 2.2742 3.4301 -4.4238 2.0553 0.2130 469.0058 65.1695 2.0087 29.0544 414.9190 49.3430 -1.7979 -5.4021 1.6854 24.1996 -20909.8177 -1410.1642 -451.9691 -709.1793 229.2710 -195.3364 -2.2834 9.0911 5.5309 -4506.7146 -3719.3462 -305.2742 -42.2445 -77.4796 16.6591 0 -919.5301684 5.682E-9 2.409E-5 -4.2410034,1.6908096,2.5501938,-3.2889565,1.5280576,0.1583595 C01 [X(C19H20N2O1)] 1.4820061 2.9986116 0.3435379 @ 0.000006385 -0.000012564 -0.000036961 0.000014751 0.000017220 -0.000012124 -0.000086594 -0.000131390 -0.000016936 -0.000015482 0.000010901 -0.000019728 0.000015208 0.000012404 0.000024176 -0.000031282 -0.000006950 0.000029093 0.000023656 -0.000008153 -0.000029584 0.000001361 -0.000002526 -0.000016576 0.000007327 -0.000031955 0.000004671 -0.000013347 0.000000936 0.000018112 -0.000002450 -0.000003716 -0.000017065 -0.000004814 -0.000001430 0.000020355 -0.000001893 0.000004653 -0.000017204 -0.000036733 -0.000015528 -0.000012071 0.000021001 -0.000004290 0.000001131 0.000021197 -0.000001777 0.000006830 -0.000012935 0.000020523 0.000012884 0.000005107 0.000018064 0.000012810 0.000000862 -0.000025111 -0.000005822 0.000014900 -0.000006894 0.000078407 0.000085986 0.000117973 -0.000004470 -0.000026386 -0.000012617 -0.000034486 0.000004713 -0.000004763 -0.000007017 0.000005164 0.000010722 0.000010897 -0.000002629 0.000014480 -0.000003894 -0.000007343 -0.000002253 0.000003189 0.000009357 -0.000007085 0.000008730 -0.000000899 0.000013883 -0.000006262 -0.000008997 -0.000013155 -0.000012592 0.000001369 0.000005651 0.000016245 -0.000000263 0.000011089 -0.000000540 -0.000004376 0.000000176 -0.000007091 0.000005560 -0.000002926 0.000001194 0.000004757 0.000005793 0.000014719 0.000000806 0.000013119 0.000005035 -0.000005929 0.000004995 -0.000008185 -0.000003211 0.000002188 0.000005756 -0.000005095 0.000005245 0.000007067 -0.000001722 -0.000002030 -0.000003604 0.000009455 0.000008724 -0.000009167 0.000015011 -0.000006738 -0.000001841 -0.000001553 0.000005115 0.000001918 272.2160999999998 AuxInfo=1/0/N:22,4,5,18,6,7,13,19,10,11,15,16,12,21,20,8,9,17,14,3,2,1/E:(9,10)(11,12)/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:42O1NN1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s8;s9;s9;s2;s10s14;s11s14;s12;s13;s17s18;s1s2;s3s17;s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s16;s18;s19;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000291404 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:22,4,5,18,6,7,13,19,10,11,15,16,12,21,20,8,9,17,14,3,2,1/E:(9,10)(11,12)/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:42O1NN1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s8;s9;s9;s2;s10s14;s11s14;s12;s13;s17s18;s1s2;s3s17;s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s16;s18;s19;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8161.inp" -scrdir="/scratch/" chk=000291404-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 000291404 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000028 0.031469 0.009683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.925419e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1466.6062883495 260 608 260 78 78 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:22,4,5,18,6,7,13,19,10,11,15,16,12,21,20,8,9,17,14,3,2,1/E:(9,10)(11,12)/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:42O1NN1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s8;s9;s9;s2;s10s14;s11s14;s12;s13;s17s18;s1s2;s3s17;s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s16;s18;s19;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349723 0.000000 14.471838 14.256924 0.000000 7.448965 6.526653 8.053520 0.000000 8.922757 8.047001 6.718417 1.543892 0.000000 6.793853 5.807153 8.924077 1.554651 2.579729 0.000000 9.774594 8.957848 6.089452 2.576911 1.555129 3.968273 0.000000 5.378552 4.286994 10.276813 2.557010 3.933537 1.521020 5.133908 0.000000 11.217246 10.416791 4.923869 3.930361 2.555673 5.135357 1.520355 6.450254 0.000000 5.393373 3.734375 11.380435 3.415196 4.778016 2.560625 5.881682 1.418539 7.211063 0.000000 4.287218 3.773062 10.620530 3.392329 4.769132 2.561312 5.859844 1.417851 7.203763 2.426088 0.000000 11.758934 11.200951 3.566693 4.768172 3.397403 5.871027 2.552436 7.209622 1.414788 8.147687 7.775729 0.000000 12.177692 11.158773 5.454874 4.760302 3.397003 5.863257 2.557343 7.193801 1.420057 7.757570 8.127921 2.434579 0.000000 2.997843 1.425795 12.898776 5.151192 6.655887 4.382995 7.632448 2.862643 9.066398 2.455640 2.443173 9.840744 9.817828 0.000000 4.395784 2.433941 12.628003 4.639142 6.085384 3.858608 7.092800 2.462386 8.484741 1.408193 2.804750 9.406851 9.063532 1.420919 0.000000 2.925137 2.504430 11.945008 4.630756 6.085399 3.869258 7.080636 2.476664 8.483949 2.828249 1.410501 9.088511 9.390804 1.420528 2.451086 0.000000 13.136142 12.563976 2.636918 6.088275 4.635491 7.096444 3.862190 8.496499 2.466441 9.413409 9.101364 1.421511 2.817976 11.188806 10.710692 10.439535 0.000000 13.506693 12.519351 4.908503 6.076497 4.630660 7.084706 3.860890 8.477101 2.467537 9.070510 9.398994 2.823169 1.413085 11.161915 10.402894 10.698190 2.442690 0.000000 13.958217 13.177120 3.565968 6.651799 5.148538 7.636135 4.379258 9.068414 2.859478 9.830892 9.844207 2.463728 2.448635 11.798175 11.166393 11.182923 1.422049 1.409477 0.000000 1.265544 1.397877 14.933391 7.494687 9.013017 6.810806 9.880140 5.310850 11.348179 4.992774 4.490814 12.026549 12.192904 2.548144 3.778598 3.085314 13.406865 13.549802 14.120863 0.000000 13.819968 13.451648 1.196189 7.108605 5.717409 8.039852 5.030374 9.419892 3.779319 10.451928 9.873601 2.478789 4.258691 12.082132 11.723955 11.210721 1.440729 3.761193 2.478111 14.200931 0.000000 2.456722 2.451193 16.420204 8.875046 10.406728 8.208228 11.237350 6.691499 12.721114 6.180442 5.980615 13.454236 13.511678 3.841303 4.843081 4.587487 14.839962 14.885056 15.513855 1.530542 15.668445 0.000000 6.991958 6.371944 7.994753 1.108731 2.184877 2.184160 2.809814 2.786557 4.228273 3.810058 3.157843 4.858933 5.275297 5.051142 4.824876 4.331909 6.252377 6.576475 7.001334 7.180175 7.136909 8.595994 0.000000 7.516400 6.339933 8.725389 1.108982 2.184194 2.184494 2.810664 2.778878 4.221411 3.185038 3.768890 5.275665 4.838848 5.041226 4.342763 4.799873 6.577124 6.224970 6.985062 7.403113 7.713600 8.682627 1.774060 0.000000 9.477453 8.387477 7.051706 2.183970 1.109019 2.814214 2.186509 4.226099 2.778915 4.856252 5.281742 3.781166 3.160703 6.994741 6.235093 6.581979 4.805792 4.328946 5.036400 9.457855 5.993816 10.806016 3.101452 2.542067 0.000000 9.068395 8.412965 6.122813 2.184520 1.108799 2.813205 2.186274 4.231410 2.788864 5.287873 4.865054 3.172820 3.794711 7.002954 6.580944 6.249790 4.349254 4.819629 5.057447 9.285719 5.229147 10.737999 2.545406 3.101371 1.774552 0.000000 6.973868 6.297181 8.479522 2.177545 2.799295 1.107803 4.245956 2.167635 5.249123 3.414189 2.721576 5.737162 6.099400 4.885994 4.595458 4.111655 6.908340 7.208285 7.572843 7.159267 7.695300 8.616889 2.525498 3.090897 3.134416 2.576585 0.000000 7.514281 6.279211 9.162243 2.178184 2.790585 1.108010 4.241540 2.168435 5.235043 2.709842 3.423393 6.085666 5.715438 4.889735 4.098959 4.615611 7.193288 6.876967 7.545867 7.397701 8.223178 8.718313 3.091104 2.534041 2.568024 3.117635 1.778226 0.000000 9.427543 8.843837 6.000582 2.796024 2.178093 4.244164 1.107303 5.244845 2.168302 6.115431 5.719591 2.705706 3.417952 7.562072 7.213192 6.883432 4.106234 4.603739 4.887183 9.641568 5.059607 11.017359 2.572398 3.130348 3.092300 2.527550 4.420762 4.765472 0.000000 9.811569 8.808392 6.957606 2.788425 2.178557 4.240354 1.107475 5.233004 2.164792 5.736880 6.070535 3.409002 2.706013 7.544016 6.888446 7.177412 4.598866 4.098015 4.877515 9.796463 5.858344 11.071968 3.115621 2.564860 2.534710 3.092450 4.766009 4.422342 1.778624 0.000000 6.427303 4.600550 11.358959 3.503208 4.664457 2.768331 5.747567 2.179557 6.982280 1.097010 3.425348 8.039110 7.336138 3.444037 2.167347 3.925193 9.234366 8.621258 9.496811 5.927925 10.366339 7.003534 4.156985 3.087654 4.511516 5.301447 3.742107 2.507909 6.164760 5.491100 0.000000 4.712727 4.660473 9.950662 3.457721 4.642086 2.763495 5.702133 2.175295 6.963071 3.423376 1.097361 7.345077 8.015517 3.430898 3.902059 2.161970 8.650981 9.223199 9.515469 5.164957 9.291507 6.690972 3.020379 4.093757 5.291867 4.513206 2.523448 3.751701 5.438037 6.094156 4.337210 0.000000 11.214903 10.862022 3.533420 4.656833 3.480219 5.732016 2.763663 6.985440 2.179674 8.049452 7.360533 1.095921 3.433339 9.523024 9.243775 8.649607 2.177804 3.918988 3.450885 11.583896 2.692700 13.038346 4.520437 5.298356 4.122445 3.057894 5.476627 6.128052 2.511306 3.743499 8.089445 6.810103 0.000000 11.970495 10.768844 6.551687 4.626857 3.465390 5.703895 2.756567 6.941563 2.177028 7.314634 7.996056 3.428301 1.096838 9.465395 8.594885 9.192712 3.914795 2.175717 3.438667 11.874674 5.355505 13.128373 5.272615 4.476352 3.037988 4.122018 6.123052 5.442145 3.739902 2.500440 6.779224 8.032940 4.341016 0.000000 4.903787 2.645049 13.488789 5.449843 6.845678 4.732440 7.798105 3.452118 9.169968 2.172928 3.903112 10.182862 9.625708 2.186242 1.098398 3.448013 11.463457 10.963233 11.821737 4.039886 12.542169 4.795821 5.724358 4.994631 6.884233 7.431709 5.543236 4.797629 7.991426 7.473707 2.488687 5.000420 10.096248 9.053802 0.000000 2.208516 2.746545 12.339604 5.437197 6.847047 4.747758 7.779714 3.467483 9.170699 3.919458 2.187461 9.658997 10.169052 2.173630 3.437393 1.091242 11.013824 11.458808 11.852424 2.793022 11.683548 4.315887 4.975667 5.687742 7.436517 6.908048 4.823238 5.568416 7.458721 7.942043 5.016364 2.504318 9.117098 10.043247 4.346480 0.000000 14.273168 13.153718 5.731818 6.830900 5.434979 7.780271 4.733976 9.153810 3.456077 9.624765 10.167229 3.918262 2.177823 11.812223 10.956819 11.445641 3.436378 1.095124 2.171191 14.242861 4.645704 15.537643 7.422841 6.870276 4.972157 5.710353 7.975271 7.450883 5.551701 4.799040 9.071233 10.068280 5.014091 2.503149 11.434867 12.257388 0.000000 15.017779 14.244529 3.542551 7.720249 6.203712 8.653017 5.473549 10.105821 3.953797 10.867553 10.883466 3.453324 3.445799 12.858980 12.215863 12.234635 2.183222 2.184415 1.094365 15.190341 2.700830 16.588881 8.077616 8.062037 6.039362 6.058498 8.548281 8.520964 5.960708 5.953692 10.509056 10.532448 4.350203 4.348874 12.862763 12.897636 2.514731 0.000000 3.222516 1.023142 14.880040 6.981949 8.489433 6.274713 9.384110 4.780530 10.837164 3.943819 4.521116 11.715259 11.474204 2.077957 2.538574 3.381504 13.064516 12.841098 13.588154 2.062002 14.024468 2.504533 6.940638 6.662800 8.731594 8.946729 6.875089 6.608475 9.352600 9.135255 4.623257 5.491001 11.454424 10.995078 2.299611 3.750013 13.407476 14.653371 0.000000 3.181464 2.760080 16.940450 9.278006 10.789258 8.472210 11.717626 6.956627 13.176028 6.326680 6.364224 13.947105 13.901629 4.134819 4.964759 5.017462 15.308454 15.259822 15.927668 2.190594 16.167590 1.105947 9.112306 9.082008 11.092789 11.118825 8.882642 8.865711 11.585385 11.549189 7.068352 7.132978 13.578924 13.480265 4.774130 4.860791 15.870107 16.990884 2.561302 0.000000 2.562487 3.368226 16.925200 9.605224 11.128720 8.958185 11.934604 7.459817 13.417754 7.088024 6.598359 14.074920 14.278304 4.673213 5.800284 5.187918 15.467210 15.645931 16.210624 2.148976 16.227282 1.099230 9.234094 9.479637 11.594665 11.396277 9.280252 9.539818 11.636779 11.819684 7.967601 7.181471 13.590639 13.948513 5.843902 4.702393 16.341012 17.284854 3.573304 1.791889 0.000000 3.182944 2.757949 16.616945 8.976840 10.519784 8.455995 11.239611 6.952370 12.743688 6.319292 6.364786 13.544676 13.485159 4.131438 4.956995 5.019734 14.941283 14.879829 15.568879 2.190796 15.824641 1.105990 8.703528 8.657904 10.912684 10.950692 8.978488 8.949646 11.023319 10.972803 7.060255 7.137655 13.170231 13.045037 4.765091 4.869426 15.499625 16.653736 2.557095 1.791145 1.792013 0.000000 C19H20N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:22,4,5,18,6,7,13,19,10,11,15,16,12,21,20,8,9,17,14,3,2,1/E:(9,10)(11,12)/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:42O1NN1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s8;s9;s9;s2;s10s14;s11s14;s12;s13;s17s18;s1s2;s3s17;s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s16;s18;s19;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9078354 0.0620689 0.0594982 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= 14878 NPrTT= 75988 LenC2= 10944 LenP2D= 34303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.47D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 237 237 237 238 239 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -919.125771512952 -919.063965671911 0.061805841041 -919.364784246700 -0.300818574789 -919.396481356479 -0.031697109779 -919.517132569042 -0.120651212564 -919.526950420476 -0.009817851434 -919.529749502203 -0.002799081727 -919.530097388365 -0.000347886163 -919.530151434157 -0.000054045791 -919.530172531925 -0.000021097768 -919.530172192197 0.000000339727 -919.530172876859 -0.000000684661 -919.530172938415 -0.000000061556 -919.530172980926 -0.000000042512 -919.530172986677 -0.000000005750 -919.530172987087 -0.000000000410 -919.530172987152 -0.000000000065 -919.530172987177 -0.000000000025 -919.530172987 18 9.147098007564e+02 -5.070380086044e+03 1.769533823951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541609. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 5.50D+02 1.23D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.82D+02 2.47D+00. 126 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.04D+00 7.02D-02. 126 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 3.80D-04 1.97D-03. 78 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 6.25D-08 3.58D-05. 8 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 8.10D-12 3.08D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 2.52D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 592 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.883 -8.431 229.448 -34.625 4.566 121.021 505.788 -25.437 519.192 -79.094 14.121 195.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3201S 2018-04-11T07:03:13.000+02:00 -18.74174 -14.04719 -14.01724 -10.01253 -9.95736 -9.95696 -9.94992 -9.93553 -9.93186 -9.93019 -9.92809 -9.92656 -9.91394 -9.91330 -9.91253 -9.90976 -9.90975 -9.90538 -9.90503 -9.90310 -9.90136 -9.90086 -0.95485 -0.86711 -0.83930 -0.80382 -0.77917 -0.74429 -0.72204 -0.70903 -0.69591 -0.67948 -0.67228 -0.64204 -0.59856 -0.59446 -0.57253 -0.55901 -0.54491 -0.52984 -0.51690 -0.49288 -0.49082 -0.45623 -0.44565 -0.43618 -0.42710 -0.42359 -0.41192 -0.40725 -0.40063 -0.39550 -0.39253 -0.37651 -0.37527 -0.36448 -0.36295 -0.36041 -0.35233 -0.35188 -0.34798 -0.33629 -0.32791 -0.31917 -0.31590 -0.31082 -0.30291 -0.30249 -0.30001 -0.29827 -0.29079 -0.28923 -0.26538 -0.24395 -0.23655 -0.22912 -0.20732 -0.19463 -0.08423 -0.05778 -0.05217 -0.04104 -0.01473 -0.00587 0.02342 0.04088 0.06661 0.07497 0.08004 0.08635 0.09135 0.09651 0.09791 0.10676 0.11497 0.11513 0.12069 0.12695 0.12727 0.13152 0.14031 0.14456 0.15029 0.15972 0.16125 0.16638 0.16709 0.17097 0.17244 0.17420 0.18335 0.18658 0.19301 0.20359 0.20778 0.21234 0.22211 0.22772 0.23546 0.23941 0.24649 0.25207 0.26018 0.26233 0.26553 0.26990 0.27175 0.27813 0.28510 0.28893 0.29413 0.30350 0.30647 0.30896 0.31381 0.31503 0.32057 0.32720 0.33050 0.34148 0.34707 0.34760 0.35446 0.35666 0.36542 0.37028 0.37128 0.37943 0.38182 0.38767 0.38907 0.39210 0.40051 0.40411 0.40870 0.41571 0.42208 0.42774 0.43612 0.44461 0.44697 0.45508 0.45741 0.46486 0.46916 0.49081 0.49702 0.50498 0.51336 0.51796 0.52046 0.52824 0.55942 0.56524 0.57815 0.58981 0.60125 0.60825 0.62357 0.63101 0.63356 0.63909 0.64685 0.64969 0.66125 0.68262 0.68851 0.71289 0.72712 0.75010 0.76292 0.76410 0.78765 0.80798 0.82313 0.83511 0.84548 0.85931 0.87778 0.90230 0.90737 0.91410 0.93366 0.94308 0.94685 0.94961 0.96823 0.99786 1.00446 1.01335 1.01498 1.03212 1.04419 1.04813 1.05893 1.06932 1.07997 1.09862 1.10037 1.12393 1.13284 1.13963 1.15910 1.18509 1.21840 1.22596 1.24180 1.27249 1.28379 1.31648 1.33685 1.36541 1.38942 1.41085 1.43079 1.46510 1.50784 1.66826 22.28513 22.34063 22.40738 22.49683 22.51841 22.54041 22.56579 22.57610 22.60513 22.60704 22.62640 22.64891 22.66663 22.67257 22.67984 22.68831 22.71702 22.76196 22.78411 31.48159 31.48795 41.53910 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.258628 -0.437545 -0.022569 -0.365341 -0.371454 -0.580653 -0.574245 0.526757 0.523018 -0.405410 -0.414367 -0.544843 -0.406592 0.474037 -0.450929 -0.357496 0.390254 -0.208283 -0.379807 0.209535 -0.268362 -0.800451 0.213440 0.208148 0.209770 0.214218 0.212065 0.206429 0.216828 0.211328 0.232097 0.233100 0.262511 0.241117 0.214011 0.306899 0.234384 0.259291 0.306572 0.236217 0.269310 0.235641 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C C C C C C C C C C C -0.258628 -0.130973 -0.022569 0.056247 0.052533 -0.162160 -0.146090 0.526757 0.523018 -0.173314 -0.181268 -0.282332 -0.165475 0.474037 -0.236918 -0.050596 0.390254 0.026101 -0.120516 0.209535 -0.268362 -0.059283 0.00000 1.46186935e+00 -3.00498193e+00 -3.73007446e-01 3.39883004e+02 -8.43059167e+00 2.29447539e+02 -3.46249005e+01 4.56555652e+00 1.21020910e+02 -75.5993 -4.5686 -0.0010 -0.0007 0.0003 3.9279 10.4533 14.5338 19.3840 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -75.5988 10.2791 19.3101 24.1794 29.3898 55.8114 70.2947 83.9202 101.5065 109.0701 139.5816 145.7364 152.7491 171.4670 189.9845 282.1795 291.3538 299.4226 332.7578 356.0115 373.9227 383.0078 408.6104 410.5479 453.1158 478.3425 507.9134 541.9891 556.0327 572.0629 582.9232 624.9191 637.9034 638.5259 645.7995 701.8430 719.2298 736.4471 739.5953 780.9378 786.1332 815.5534 825.7633 835.0652 864.5648 890.2264 910.0882 923.4445 929.9266 933.9355 945.0059 985.4772 987.4806 990.1391 993.1865 1004.4814 1010.7960 1029.6097 1043.7137 1050.5620 1062.9794 1086.3394 1113.6036 1135.0584 1160.7565 1185.4066 1189.8802 1216.8115 1221.0812 1236.0296 1237.4619 1251.1198 1262.7642 1282.2635 1287.2039 1301.1861 1313.1882 1315.2614 1335.8549 1349.0745 1374.1839 1376.5198 1376.9968 1408.9098 1427.1633 1448.6381 1466.0281 1467.1152 1468.4347 1473.9911 1480.1865 1489.8036 1498.5485 1510.9026 1586.4181 1593.2872 1610.1018 1626.2907 1633.7695 2178.3956 2965.2252 2969.5294 2979.5508 2986.1272 2986.9130 3005.2046 3020.9976 3041.0378 3055.2940 3072.0829 3102.3055 3121.6804 3125.2751 3132.5718 3136.0604 3142.1165 3148.5814 3170.1312 3193.4400 3520.7421 1.0566 5.5293 5.6116 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