Gaussian 09 GINC-KIMIK2032 CBGUSER 000208569 EM64L-G09RevD.01 9-Nov-2017 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 262.20139999999986 0 1 AuxInfo=1/0/N:19,9,10,7,20,21,17,18,16,15,6,8,5,13,14,12,11,3,4,2,1/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:42O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s2;s7;s8;s1s3;s4s11;;s4s13;s12;s13s15;s13;s14;s10;s17;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5178.inp" -scrdir="/scratch/" chk=000208569.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 000208569 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 14 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 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 11 5 7 8 6 11 30 12 14 6 22 23 24 25 9 26 27 10 28 29 31 32 33 19 34 12 15 14 16 17 18 16 35 36 20 37 21 38 39 40 21 41 42 1.222 1.4972 1.5013 1.4992 1.4808 1.3853 1.0192 1.3318 1.3895 1.5459 1.1135 1.1091 1.118 1.1118 1.5292 1.1131 1.1115 1.5056 1.1121 1.1177 1.0959 1.0992 1.0946 1.331 1.094 1.5207 1.4334 1.4254 1.4293 1.4297 1.4352 1.3718 1.0936 1.0906 1.3719 1.0895 1.3704 1.0907 1.0806 1.079 1.4284 1.0898 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 5 5 7 6 6 11 12 2 2 2 6 6 22 3 3 3 5 5 24 2 2 2 9 9 26 2 2 2 10 10 28 7 7 7 31 31 32 8 8 19 1 1 3 4 4 11 14 14 16 4 4 13 12 12 16 13 13 15 13 13 20 14 14 21 10 10 39 17 17 21 18 18 20 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 7 8 8 11 30 30 14 6 22 23 22 23 23 5 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 31 32 33 32 33 33 19 34 34 3 12 12 11 15 15 16 17 17 13 18 18 16 35 35 15 36 36 20 37 37 21 38 38 39 40 40 21 41 41 20 42 42 111.2312 111.6159 111.492 120.9997 117.2896 120.8243 118.1958 106.757 110.7594 113.5451 108.9103 111.0416 105.8017 110.8346 109.8108 108.7676 109.512 111.1695 106.6521 109.9155 108.2213 112.8364 108.9873 110.1662 106.5796 109.9322 112.9736 108.0186 111.3089 108.0789 106.2967 112.1041 110.8538 111.084 106.8038 107.8778 107.9117 122.9344 114.8438 122.2114 122.5831 120.8287 116.5316 119.1372 123.5603 117.2958 118.0944 118.8857 123.0198 121.7313 118.4487 119.82 118.7206 118.5286 122.7484 119.6967 119.1521 121.151 120.2287 118.6681 121.1033 119.6053 118.3212 122.0734 122.8941 124.2842 112.8217 120.7177 120.8074 118.4749 120.7425 120.7452 118.5123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 11 11 11 30 30 30 6 6 30 30 14 14 12 12 2 2 2 22 22 22 23 23 23 2 2 2 26 26 26 27 27 27 2 2 28 28 29 29 8 8 34 34 1 1 3 3 4 4 11 11 16 16 17 17 14 14 17 17 14 14 16 16 4 4 13 13 12 12 35 35 13 13 37 37 14 14 38 38 17 17 41 41 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 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 12 12 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 19 19 19 19 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 6 22 23 6 22 23 9 26 27 9 26 27 10 28 29 10 28 29 5 24 25 5 24 25 1 12 1 12 11 15 13 18 3 24 25 3 24 25 3 24 25 31 32 33 31 32 33 31 32 33 19 34 19 34 19 34 39 40 39 40 4 15 4 15 16 35 16 35 4 18 4 18 15 36 15 36 20 37 20 37 21 38 21 38 13 36 13 36 21 41 21 41 20 42 20 42 18 42 18 42 93.261 -148.3085 -29.4379 -141.5186 -23.0881 95.7825 -160.3781 -41.4579 76.2257 74.3323 -166.7476 -49.064 69.5739 -55.4267 -172.7107 -165.3506 69.6488 -47.6352 -98.1178 23.0096 139.3751 71.1909 -167.6817 -51.3162 -5.6831 177.0356 -174.6142 8.1045 -179.1843 -0.1519 -0.1296 179.9053 -171.4466 67.2499 -50.347 68.9212 -52.3824 -169.9793 -47.1953 -168.4988 73.9043 -69.5446 49.7052 169.6782 172.0065 -68.7437 51.2294 55.4013 174.6511 -65.3759 -157.9327 23.2152 -31.9816 149.1663 84.3893 -94.4628 -178.6348 1.433 0.134 -179.7982 164.1168 -14.9759 -18.5509 162.3565 0.3113 -179.1389 179.3602 -0.09 0.2449 -179.7905 -179.8645 0.1002 -0.0803 179.7715 -179.9661 -0.1143 -0.0488 179.9785 179.8362 -0.1365 179.8798 -0.1615 -0.086 179.8727 -0.1796 179.9717 179.2461 -0.6027 -0.0177 -179.9909 179.9543 -0.0189 0.0192 179.9991 -179.9378 0.042 0.0332 -179.9471 -179.9931 0.0267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 252 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= 14196 NPrTT= 72135 LenC2= 11434 LenP2D= 35550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.46D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00235 0.00361 0.00393 0.00418 0.00551 0.00625 0.00685 0.01097 0.01525 0.01658 0.01692 0.01712 0.01732 0.01911 0.01923 0.01935 0.01946 0.02019 0.02076 0.02091 0.02135 0.02166 0.02219 0.02279 0.02590 0.02989 0.03003 0.03995 0.04095 0.04603 0.04729 0.04899 0.05367 0.05408 0.05445 0.05471 0.05638 0.06420 0.09018 0.09335 0.09522 0.09747 0.12546 0.12746 0.12973 0.13168 0.13291 0.15851 0.15969 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16020 0.16027 0.16063 0.18506 0.19209 0.21335 0.21909 0.21944 0.22001 0.22007 0.22370 0.22625 0.22714 0.23353 0.24351 0.24642 0.24728 0.25005 0.25209 0.26028 0.28168 0.29553 0.30065 0.31426 0.31758 0.31799 0.32173 0.32267 0.32308 0.32392 0.32427 0.32473 0.32545 0.33227 0.33753 0.34060 0.34120 0.34278 0.34349 0.34423 0.34574 0.34729 0.34757 0.34803 0.34851 0.34904 0.35974 0.36268 0.36647 0.38584 0.39445 0.40228 0.40658 0.41458 0.44132 0.45555 0.48224 0.48751 0.49791 0.50790 0.56826 0.60140 0.86437 RFO step: Lambda=-2.33796436D-07. 1 2 3 0.00181140 0.00000179 0.00000000 0.00000082 0.00000033 0.00000033 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 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 2.40600 2.80149 2.80981 2.81017 2.77054 2.59705 1.94104 2.55378 2.61939 2.93287 2.08634 2.11446 2.08326 2.09070 2.91156 2.08978 2.11786 2.86292 2.11598 2.09346 2.08804 2.08611 2.09005 2.56288 2.07783 2.86695 2.70526 2.74188 2.71066 2.70601 2.70543 2.63363 2.06557 2.07139 2.64005 2.07238 2.63973 2.06816 2.07031 2.07465 2.70742 2.06998 2.07006 1.97105 1.97940 1.97173 2.14755 2.12519 2.01000 2.06475 1.94000 1.90044 1.95493 1.88410 1.91282 1.86878 1.96133 1.88577 1.90439 1.89780 1.92529 1.88745 1.97977 1.87726 1.94079 1.89148 1.91492 1.85429 1.95940 1.96152 1.87127 1.91543 1.89039 1.86132 1.95815 1.92131 1.92557 1.88494 1.87436 1.89775 2.17853 2.00480 2.09980 2.18068 2.12112 1.98136 2.05193 2.15785 2.07340 2.05476 2.07854 2.14989 2.12703 2.07334 2.08282 2.07227 2.05890 2.15202 2.08971 2.08443 2.10905 2.10182 2.07810 2.10327 2.09872 2.05844 2.12602 2.12175 2.12246 2.03898 2.10104 2.09705 2.08510 2.10343 2.09517 2.08458 1.44710 -2.76273 -0.69926 -2.56429 -0.49094 1.57254 -2.72635 -0.63485 1.38866 1.28117 -2.91052 -0.88702 1.14740 -1.02197 -3.06174 -2.86433 1.24948 -0.79028 -1.73524 0.35854 2.40678 1.37248 -2.81692 -0.76868 -0.02130 3.12719 -3.13108 0.01742 3.13931 -0.00096 -0.00141 3.14077 -3.05842 1.13798 -0.92909 1.14163 -0.94516 -3.01222 -0.88804 -2.97482 1.24130 -1.11902 0.98056 3.07506 3.08078 -1.10282 0.99169 1.06314 -3.12046 -1.02596 -2.31534 0.83810 -0.12063 3.03281 1.90507 -1.22468 -3.11059 0.03208 0.01855 -3.12196 3.12805 -0.01480 -0.02018 3.12015 0.00252 -3.13979 -3.13774 0.00314 0.00216 -3.14002 -3.13989 0.00112 -0.00055 3.14105 3.14152 -0.00007 -0.00076 3.14099 3.14035 -0.00109 3.14023 -0.00094 -0.00080 3.14123 -0.00163 3.13995 3.14072 -0.00088 0.00007 -3.14146 3.14151 -0.00002 0.00010 -3.14124 3.14125 -0.00009 0.00027 -3.14157 -3.14139 -0.00005 0.00016 -0.00003 0.00004 -0.00001 -0.00004 -0.00001 0.00007 -0.00001 0.00004 0.00002 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 0.00006 -0.00009 0.00002 0.00001 0.00005 -0.00006 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00002 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 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0.00111 0.00102 0.00114 0.00077 0.00028 0.00024 -0.00026 0.00062 0.00013 -0.00047 -0.00024 0.00005 0.00028 0.00013 0.00099 -0.00035 0.00052 0.00034 0.00042 -0.00058 -0.00050 -0.00002 -0.00014 0.00001 -0.00012 0.00006 -0.00004 0.00003 -0.00007 0.00008 0.00000 0.00011 0.00003 -0.00002 -0.00005 0.00010 0.00007 -0.00021 -0.00011 -0.00029 -0.00019 -0.00002 -0.00001 0.00006 0.00007 -0.00004 -0.00010 -0.00001 -0.00007 0.00000 0.00006 -0.00001 0.00005 0.00023 0.00000 0.00017 0.00011 -0.00012 -0.00001 0.00021 -0.00002 0.00011 0.00004 0.00009 0.00000 0.00002 0.00001 0.00008 -0.00001 -0.00002 -0.00001 -0.00007 -0.00010 -0.00005 -0.00007 -0.00004 0.00004 -0.00002 0.00002 -0.00011 0.00003 0.00002 -0.00008 -0.00006 -0.00002 -0.00001 -0.00004 0.00002 -0.00004 0.00003 -0.00002 -0.00013 -0.00008 -0.00015 -0.00001 -0.00003 0.00018 -0.00050 -0.00007 0.00002 0.00039 -0.00050 -0.00002 -0.00015 -0.00019 -0.00005 0.00025 0.00005 0.00011 0.00004 0.00006 0.00019 -0.00012 -0.00018 0.00002 -0.00013 -0.00003 0.00014 -0.00006 0.00019 -0.00012 -0.00034 -0.00014 0.00004 -0.00017 0.00057 0.00011 -0.00004 -0.00002 0.00006 0.00001 -0.00008 0.00006 0.00008 0.00011 -0.00019 0.00013 -0.00027 0.00013 -0.00014 0.00009 0.00005 0.00003 -0.00005 0.00001 -0.00008 0.00007 0.00001 -0.00003 -0.00012 0.00014 0.00001 0.00001 -0.00001 0.00003 0.00007 -0.00010 0.00001 0.00000 -0.00002 -0.00016 -0.00009 0.00025 0.00002 -0.00008 0.00007 -0.00002 -0.00005 0.00007 -0.00022 -0.00013 -0.00014 -0.00061 -0.00051 -0.00053 0.00225 0.00208 0.00199 0.00286 0.00268 0.00259 -0.00094 -0.00033 -0.00041 -0.00120 -0.00059 -0.00067 0.00089 0.00080 0.00096 -0.00237 -0.00246 -0.00230 -0.00188 -0.00131 0.00116 0.00173 0.00053 -0.00023 0.00012 0.00021 0.00060 0.00058 0.00074 0.00076 0.00074 0.00090 0.00047 0.00045 0.00061 0.00068 0.00065 0.00076 0.00084 0.00082 0.00092 0.00092 0.00089 0.00099 -0.00034 -0.00061 -0.00091 -0.00118 -0.00055 -0.00082 -0.00034 -0.00014 -0.00005 0.00015 0.00039 0.00112 -0.00015 0.00057 0.00025 0.00034 -0.00052 -0.00043 -0.00002 -0.00011 -0.00001 -0.00010 0.00004 -0.00001 0.00002 -0.00002 0.00006 -0.00001 0.00008 0.00000 0.00000 -0.00002 0.00009 0.00007 -0.00014 -0.00010 -0.00023 -0.00019 -0.00001 -0.00001 0.00006 0.00007 -0.00004 -0.00009 -0.00002 -0.00008 0.00000 0.00006 0.00000 0.00005 2.40624 2.80148 2.80998 2.81028 2.77042 2.59704 1.94125 2.55376 2.61949 2.93291 2.08643 2.11446 2.08329 2.09071 2.91164 2.08977 2.11784 2.86291 2.11591 2.09336 2.08799 2.08605 2.09001 2.56292 2.07781 2.86697 2.70515 2.74191 2.71068 2.70594 2.70538 2.63361 2.06555 2.07135 2.64007 2.07234 2.63976 2.06814 2.07018 2.07458 2.70727 2.06996 2.07003 1.97124 1.97890 1.97166 2.14756 2.12558 2.00951 2.06473 1.93985 1.90025 1.95489 1.88435 1.91287 1.86889 1.96137 1.88583 1.90457 1.89768 1.92511 1.88747 1.97964 1.87723 1.94093 1.89143 1.91511 1.85417 1.95905 1.96138 1.87131 1.91525 1.89096 1.86143 1.95811 1.92129 1.92563 1.88495 1.87428 1.89781 2.17861 2.00491 2.09961 2.18081 2.12086 1.98149 2.05179 2.15794 2.07345 2.05479 2.07849 2.14990 2.12695 2.07341 2.08283 2.07224 2.05878 2.15217 2.08972 2.08444 2.10903 2.10185 2.07817 2.10317 2.09873 2.05844 2.12601 2.12159 2.12237 2.03923 2.10105 2.09696 2.08517 2.10341 2.09513 2.08465 1.44688 -2.76286 -0.69940 -2.56490 -0.49145 1.57200 -2.72410 -0.63277 1.39064 1.28402 -2.90784 -0.88442 1.14646 -1.02230 -3.06215 -2.86553 1.24889 -0.79096 -1.73435 0.35934 2.40774 1.37011 -2.81938 -0.77098 -0.02319 3.12588 -3.12992 0.01915 3.13983 -0.00120 -0.00130 3.14097 -3.05782 1.13856 -0.92835 1.14239 -0.94441 -3.01133 -0.88757 -2.97437 1.24191 -1.11834 0.98122 3.07582 3.08163 -1.10200 0.99261 1.06405 -3.11958 -1.02497 -2.31568 0.83749 -0.12154 3.03163 1.90452 -1.22550 -3.11093 0.03195 0.01850 -3.12181 3.12845 -0.01368 -0.02033 3.12073 0.00277 -3.13946 -3.13825 0.00271 0.00214 -3.14013 -3.13990 0.00102 -0.00051 3.14104 3.14154 -0.00009 -0.00070 3.14098 3.14043 -0.00109 3.14023 -0.00095 -0.00071 3.14130 -0.00178 3.13985 3.14049 -0.00107 0.00005 -3.14146 3.14157 0.00005 0.00007 -3.14133 3.14123 -0.00017 0.00027 -3.14151 -3.14139 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000022 0.007558 0.001812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.415906e-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 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 11 5 7 8 6 11 30 12 14 6 22 23 24 25 9 26 27 10 28 29 31 32 33 19 34 12 15 14 16 17 18 16 35 36 20 37 21 38 39 40 21 41 42 1.2732 1.4825 1.4869 1.4871 1.4661 1.3743 1.0272 1.3514 1.3861 1.552 1.104 1.1189 1.1024 1.1064 1.5407 1.1059 1.1207 1.515 1.1197 1.1078 1.1049 1.1039 1.106 1.3562 1.0995 1.5171 1.4316 1.4509 1.4344 1.432 1.4317 1.3937 1.0931 1.0961 1.3971 1.0967 1.3969 1.0944 1.0956 1.0979 1.4327 1.0954 1.0954 -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 = 0.0001|-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 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 5 5 7 6 6 11 12 2 2 2 6 6 22 3 3 3 5 5 24 2 2 2 9 9 26 2 2 2 10 10 28 7 7 7 31 31 32 8 8 19 1 1 3 4 4 11 14 14 16 4 4 13 12 12 16 13 13 15 13 13 20 14 14 21 10 10 39 17 17 21 18 18 20 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 7 8 8 11 30 30 14 6 22 23 22 23 23 5 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 31 32 33 32 33 33 19 34 34 3 12 12 11 15 15 16 17 17 13 18 18 16 35 35 15 36 36 20 37 37 21 38 38 39 40 40 21 41 41 20 42 42 112.933 113.4115 112.9718 123.0453 121.7642 115.1646 118.3013 111.1538 108.8873 112.0095 107.951 109.5965 107.0732 112.376 108.0465 109.1132 108.736 110.3107 108.1427 113.4327 107.5591 111.1988 108.374 109.7168 106.2429 112.2651 112.3869 107.2161 109.7459 108.3113 106.6457 112.1937 110.0828 110.3268 107.9991 107.3928 108.7328 124.8206 114.8664 120.3095 124.944 121.5314 113.5233 117.5669 123.6358 118.7972 117.729 119.0915 123.1794 121.8698 118.7934 119.3368 118.7322 117.966 123.3018 119.7316 119.4289 120.8394 120.4254 119.0661 120.5085 120.2479 117.9398 121.8123 121.5671 121.6081 116.8247 120.3805 120.1519 119.4677 120.5178 120.0446 119.4376 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 11 11 11 30 30 30 6 6 30 30 14 14 12 12 2 2 2 22 22 22 23 23 23 2 2 2 26 26 26 27 27 27 2 2 28 28 29 29 8 8 34 34 1 1 3 3 4 4 11 11 16 16 17 17 14 14 17 17 14 14 16 16 4 4 13 13 12 12 35 35 13 13 37 37 14 14 38 38 17 17 41 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 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 12 12 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 19 19 19 19 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 6 22 23 6 22 23 9 26 27 9 26 27 10 28 29 10 28 29 5 24 25 5 24 25 1 12 1 12 11 15 13 18 3 24 25 3 24 25 3 24 25 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-179.9987 -179.9884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 AuxInfo=1/0/N:19,9,10,7,20,21,17,18,16,15,6,8,5,13,14,12,11,3,4,2,1/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:42O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s2;s7;s8;s1s3;s4s11;;s4s13;s12;s13s15;s13;s14;s10;s17;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.766263 0.000000 2.288203 3.763846 0.000000 3.552032 6.340217 2.815745 0.000000 3.657341 1.497221 2.492242 4.893657 0.000000 2.818602 2.442588 1.480844 4.281121 1.545931 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13242 0.85928 0.96871 0.83550 1.27173 1.10523 1.04093 0.39747 0.24609 0.37484 1.15953 0.83074 0.83801 0.79563 0.89366 0.95429 1.12545 0.06540 0.13122 0.33298 1.15916 0.83115 0.82393 0.71632 0.96303 0.98515 1.16019 0.13442 0.11876 0.47096 1.15970 0.83031 0.88104 0.75965 1.01155 1.06970 0.85832 0.05328 0.16725 0.24954 1.17436 0.81418 0.73460 0.63546 0.78833 0.94609 0.88950 0.02926 0.21016 0.13013 1.17437 0.81418 0.73449 0.63446 0.74604 0.97112 0.89988 0.06029 0.24426 0.11932 1.17436 0.81422 0.73476 0.61317 0.90209 0.79508 0.92321 0.11335 0.08479 0.17135 1.17433 0.81418 0.73537 0.64983 0.89293 0.87715 0.86956 0.17194 0.08613 0.14761 1.17422 0.81433 0.72795 0.66784 0.88335 0.92663 0.91157 0.14715 0.22903 0.21251 1.17448 0.81408 0.76627 0.43087 0.75632 0.89579 0.93304 0.21983 -0.01214 0.06980 1.17446 0.81396 0.79167 0.21530 0.90872 0.85716 0.75676 0.11620 0.04335 0.16321 1.17439 0.81385 0.76936 0.44117 0.91675 0.87900 0.77841 0.01831 0.07917 0.18785 1.17432 0.81387 0.75991 0.39144 0.92636 0.90808 0.79086 -0.18779 -0.16016 0.16733 1.17435 0.81382 0.76437 0.40241 0.86135 0.92628 0.80274 0.13035 0.01033 0.18366 1.17435 0.81403 0.75534 0.52693 0.93027 0.92795 0.77171 -0.00235 0.15807 0.22115 1.17438 0.81397 0.75664 0.53622 0.94878 0.91381 0.75935 0.07788 0.11764 0.21169 1.17435 0.81402 0.75417 0.53552 0.91730 0.93000 0.78377 0.09821 0.15633 0.22513 1.17438 0.81400 0.75712 0.52643 0.94287 0.90903 0.77079 0.05214 0.17165 0.21149 1.17439 0.81428 0.75277 0.57714 0.77525 0.94610 0.92307 0.26883 0.20803 0.16521 1.17439 0.81411 0.75555 0.52969 0.94183 0.90469 0.77346 0.15074 -0.00906 0.21082 1.17439 0.81412 0.75696 0.52488 0.92650 0.91812 0.77531 -0.02466 0.12289 0.23020 0.51048 0.23802 0.51571 0.28561 0.50165 0.24036 0.51264 0.26379 0.51539 0.28167 0.51520 0.29230 0.51319 0.28036 0.50978 0.27357 0.49041 0.19221 0.51633 0.27065 0.50964 0.25350 0.51406 0.27339 0.51321 0.23471 0.50761 0.21233 0.51703 0.23322 0.51799 0.24162 0.51422 0.22214 0.51970 0.25770 0.52123 0.25864 0.51817 0.24674 0.51781 0.24522 2.2584 -2.9490 1.0695 3.8654 -100.2724 -119.9817 -126.7493 8.9254 -2.6372 -1.2143 15.3954 -4.3139 -11.0815 8.9254 -2.6372 -1.2143 205.9461 -5.3519 -17.2116 46.1270 -16.3455 28.8342 0.8252 2.2948 -1.0233 -22.4053 -11699.0332 -1601.2851 -682.1412 166.1409 103.0349 20.0201 -24.1947 42.0682 -1.1628 -2206.8019 -2238.9272 -386.2549 -90.1812 44.1251 -6.0804 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 0 262.20139999999986 AuxInfo=1/0/N:19,9,10,7,20,21,17,18,16,15,6,8,5,13,14,12,11,3,4,2,1/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:42O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s2;s7;s8;s1s3;s4s11;;s4s13;s12;s13s15;s13;s14;s10;s17;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856395 0.000000 2.348229 3.805520 0.000000 3.619353 6.335117 2.691876 0.000000 3.752918 1.482482 2.508109 4.913967 0.000000 2.909036 2.503415 1.466107 4.148065 1.552006 0.000000 5.970354 1.486886 4.466171 6.862751 2.475157 3.218017 0.000000 5.602958 1.487076 4.938369 7.340887 2.482144 3.768616 2.479540 0.000000 6.999349 2.531149 5.698146 8.198098 3.816054 4.328226 1.540729 3.154305 0.000000 5.133780 2.492750 5.140730 7.487479 3.045054 4.097633 3.809044 1.514990 4.366308 0.000000 1.273202 4.739155 1.374298 2.454709 3.435631 2.497116 5.636255 5.668240 6.815262 5.517227 0.000000 2.437835 6.064232 2.419646 1.351402 4.663657 3.819485 6.842357 6.976883 8.108219 6.868288 1.517124 0.000000 5.091779 8.672960 5.021204 2.479983 7.221274 6.482781 9.307483 9.552275 10.647265 9.490375 4.310352 2.793234 0.000000 4.784043 7.677290 4.077349 1.386119 6.243017 5.530298 8.156204 8.646160 9.513226 8.783723 3.732104 2.350280 1.450940 0.000000 2.877602 7.207652 3.730131 2.453339 5.836082 5.025052 8.115914 7.993397 9.344061 7.661928 2.538396 1.431562 2.445954 2.801677 0.000000 4.269565 8.430959 4.850529 2.851723 7.012743 6.236514 9.255592 9.224370 10.535769 8.948560 3.812161 2.431011 1.434419 2.469729 1.393658 0.000000 6.510818 10.026589 6.397637 3.766466 8.567660 7.863463 10.601062 10.896870 11.961167 10.862936 5.740190 4.223277 1.431961 2.485178 3.776969 2.521162 0.000000 6.033208 8.278692 4.904510 2.425403 6.893278 6.272730 8.536965 9.291074 9.906990 9.622946 4.878783 3.654368 2.488035 1.431654 4.233329 3.780240 2.848598 0.000000 5.520012 3.653607 5.799048 7.850612 3.881101 5.008158 4.954074 2.545774 5.618854 1.356216 5.969505 7.178238 9.637441 9.054526 7.813024 9.036311 10.961267 9.934996 0.000000 7.439715 10.460476 6.920810 4.231407 9.019194 8.368107 10.865602 11.381106 12.244677 11.515754 6.508668 5.032924 2.455293 2.845610 4.900330 3.786489 1.397053 2.456930 11.663259 0.000000 7.233322 9.659806 6.276737 3.704046 8.264997 7.661644 9.908436 10.639816 11.283663 10.946026 6.144030 4.802665 2.846797 2.452704 5.083400 4.280094 2.455390 1.396888 11.190358 1.432704 0.000000 3.377173 2.115728 2.785773 4.974045 1.104043 2.164217 3.387782 2.519450 4.636023 2.567662 3.297362 4.517195 7.073800 6.263090 5.506399 6.713275 8.430166 7.057462 3.106638 9.001601 8.385684 0.000000 4.370533 2.166342 2.706115 4.681443 1.118924 2.196722 2.633102 3.026016 4.151422 3.830246 3.770087 4.719584 7.015538 5.915644 5.983413 7.013528 8.280033 6.372783 4.494736 8.582306 7.719219 1.787814 0.000000 2.504111 2.783813 2.089542 4.694548 2.173289 1.102415 3.731459 3.880512 4.573756 3.865277 2.588968 4.072440 6.842590 6.069954 5.062772 6.378012 8.259994 6.972290 4.805229 8.907867 8.334787 2.440292 3.094556 0.000000 3.812195 2.716011 2.106112 4.572872 2.196534 1.106352 2.915307 4.166668 3.868670 4.754482 3.294205 4.464023 6.978268 5.909028 5.739335 6.872962 8.308809 6.477969 5.808867 8.690245 7.867046 3.085857 2.611912 1.788547 0.000000 5.708025 2.103782 3.924078 6.209010 2.531573 2.807812 1.105865 3.400118 2.161236 4.592307 5.205572 6.313046 8.685320 7.474542 7.650253 8.729779 9.948517 7.780541 5.728262 10.150597 9.148145 3.607667 2.547731 3.491252 2.205228 0.000000 6.630514 2.161483 5.002046 7.164586 2.922151 3.942362 1.120725 2.696702 2.189742 4.176069 6.194936 7.275315 9.583712 8.383501 8.573758 9.636189 10.817481 8.640135 5.128613 10.988546 9.971187 3.735168 2.692587 4.598108 3.724951 1.781093 0.000000 6.059869 2.175671 5.240421 7.394387 2.777767 4.272868 2.875756 1.119730 3.761408 2.166848 5.990428 7.151053 9.557249 8.622587 8.182967 9.325906 10.841668 9.172768 2.671558 11.251877 10.477910 2.724515 2.933894 4.586830 4.709099 3.766473 2.647027 0.000000 6.531093 2.100911 5.839436 8.320133 3.408774 4.553898 2.586983 1.107813 2.700934 2.139400 6.628768 7.976838 10.582354 9.640949 9.012775 10.261983 11.932047 10.244445 3.173360 12.390425 11.605133 3.590582 3.919307 4.602411 4.758392 3.648612 2.792941 1.786535 0.000000 3.216700 4.321952 1.027155 2.178955 3.012682 2.188612 4.721691 5.493780 6.029185 5.884152 2.035740 2.460313 4.651203 3.495670 3.887590 4.778599 5.939495 4.097110 6.515700 6.282157 5.491312 3.423316 2.826864 3.018475 2.481037 4.038796 5.105580 5.651805 6.380409 0.000000 7.537369 2.861586 6.435846 8.968655 4.298499 5.042542 2.209272 2.931678 1.104942 4.096325 7.468053 8.804114 11.386121 10.294370 9.986110 11.210130 12.715844 10.732209 5.272108 13.040025 12.109052 4.933660 4.672619 5.191187 4.757368 3.100389 2.562849 3.509065 2.136473 6.832601 0.000000 6.674411 2.768980 5.580037 8.166800 3.984815 4.157841 2.181872 3.546777 1.103924 4.469236 6.606526 7.964033 10.579075 9.510555 9.139479 10.375926 11.924241 10.000378 5.804307 12.285060 11.388135 4.774725 4.538257 4.182882 3.644892 2.517990 3.107337 4.374677 3.150918 6.022512 1.787000 0.000000 7.832190 3.477322 6.317042 8.679486 4.614911 5.037717 2.186546 4.140198 1.106005 5.432848 7.526679 8.732219 11.155426 9.943137 10.029244 11.160226 12.419717 10.198162 6.650756 12.594838 11.547349 5.526633 4.759872 5.400146 4.402791 2.480838 2.521598 4.588780 3.662125 6.504429 1.781782 1.796141 0.000000 4.852425 2.740102 5.123629 7.583695 3.335301 4.003061 4.065292 2.214751 4.406158 1.099540 5.406559 6.847953 9.564516 8.914509 7.578720 8.925035 10.971881 9.836131 2.133882 11.695276 11.174597 2.950575 4.312550 3.496828 4.616611 4.744048 4.677843 3.121743 2.607094 5.977553 4.211128 4.234427 5.511013 0.000000 2.518561 7.218289 4.050293 3.408968 5.941186 5.143334 8.265226 7.902524 9.408168 7.378262 2.699628 2.170650 3.461203 3.891630 1.093051 2.193129 4.704860 5.322915 7.477442 5.909226 6.166312 5.487213 6.268336 4.954649 5.944292 7.897266 8.799174 8.178829 8.901770 4.452819 9.980591 9.127921 10.177614 7.195818 0.000000 4.954799 9.345257 5.841835 3.947851 7.946761 7.181807 10.239368 10.072002 11.497630 9.678638 4.705821 3.437118 2.191838 3.467794 2.170257 1.096131 2.767415 4.672734 9.680992 4.155851 4.938837 7.565370 8.001151 7.224759 7.855122 9.748431 10.638085 10.185619 11.115110 5.841449 12.141572 11.303411 12.158344 9.619724 2.555859 0.000000 7.000202 10.823700 7.192834 4.658449 9.363589 8.648562 11.484531 11.641368 12.832136 11.492574 6.385992 4.886252 2.186090 3.476628 4.143896 2.760370 1.096654 3.945251 11.519614 2.170249 3.453913 9.140950 9.144783 8.948859 9.152372 10.866324 11.731751 11.606145 12.691682 6.834483 13.560857 12.756357 13.337747 11.566104 4.905094 2.553202 0.000000 6.173060 7.759236 4.652962 2.623802 6.448602 5.893425 7.854529 8.819817 9.210186 9.312195 4.935145 3.970455 3.468614 2.171557 4.842698 4.639383 3.942809 1.094424 9.712582 3.461388 2.181931 6.755312 5.825640 6.712257 5.966567 7.056895 7.898894 8.675155 9.718878 3.716417 10.060256 9.365574 9.415962 9.566411 5.898284 5.609266 5.039435 0.000000 5.596345 4.537953 6.293823 8.243547 4.668433 5.597702 5.906112 3.542585 6.501530 2.143644 6.242431 7.424984 9.847242 9.412465 7.876379 9.105022 11.166190 10.401236 1.095559 11.974635 11.622018 3.792819 5.364247 5.225109 6.467166 6.632285 6.168883 3.764354 4.098789 7.087943 6.150077 6.560323 7.566285 2.484755 7.403232 9.644710 11.633104 10.280190 0.000000 6.088232 4.013369 6.139979 7.998267 4.146351 5.459718 5.163263 2.813885 5.952085 2.146005 6.376317 7.454019 9.752871 9.132837 8.122917 9.257070 11.016895 9.916143 1.097859 11.640535 11.130685 3.385882 4.501950 5.453666 6.249158 5.960193 5.100118 2.475834 3.457699 6.727016 5.573090 6.318487 6.902217 3.119741 7.887972 9.920194 11.599178 9.663106 1.868442 0.000000 8.499499 11.537678 8.015144 5.326496 10.096357 9.460575 11.920994 12.445580 13.304416 12.581599 7.593687 6.108462 3.450033 3.940874 5.885845 4.681767 2.165399 3.440953 12.696382 1.095385 2.190103 10.071487 9.632674 10.002060 9.767994 11.197834 12.014908 12.287450 13.457421 7.364241 14.103502 13.357540 13.630602 12.774859 6.853646 4.872122 2.503992 4.360182 12.995716 12.645033 0.000000 8.181691 10.242090 7.025263 4.587146 8.894015 8.346688 10.357588 11.238340 11.721792 11.656908 7.041646 5.774793 3.942111 3.447389 6.152046 5.375521 3.439751 2.164141 11.927729 2.189810 1.095427 9.092748 8.254909 9.095848 8.458085 9.565730 10.344354 11.023750 12.169482 6.158145 12.565716 11.884072 11.895169 11.930720 7.239770 6.017855 4.349478 2.522317 12.422498 11.813699 2.509935 0.000000 0.6392645 0.1069749 0.0984427 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= 237 237 238 238 238 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 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= 14196 NPrTT= 72135 LenC2= 11453 LenP2D= 35570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.71D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -898.286699419926 -898.400984973777 -0.114285553851 -898.456868095385 -0.055883121609 -897.646512134117 0.810355961269 -898.583871894436 -0.937359760319 -898.631125111213 -0.047253216777 -898.659702114243 -0.028577003030 -898.660483905528 -0.000781791285 -898.660635764055 -0.000151858527 -898.660689644914 -0.000053880859 -898.660483662633 0.000205982280 -898.660481304899 0.000002357735 -898.660484266712 -0.000002961813 -898.660484231825 0.000000034887 -898.660484302191 -0.000000070367 -898.660484305595 -0.000000003403 -898.660484306063 -0.000000000468 -898.660484306122 -0.000000000060 -898.660484306098 0.000000000025 -898.660484306 19 8.947259422718e+02 -5.125282210675e+03 1.814910938494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.88526373e-01 -1.16023092e+00 4.20786562e-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 7 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 1 -0.026417502 0.066297992 -0.008065984 0.000988543 -0.009822994 0.018643597 -0.005966459 0.002506225 -0.001091694 0.002125360 -0.014840203 0.002869953 -0.005456820 0.009625140 -0.007061926 0.007830822 0.002876238 -0.003456482 0.003095443 0.007102522 -0.009860820 -0.006310174 -0.006330946 -0.012934333 -0.002131871 -0.001440935 -0.003208585 0.003831400 -0.013513513 -0.008573606 0.023277916 -0.060905046 0.003912310 -0.008330870 0.008128053 -0.003757491 0.008893806 0.006076920 -0.000543342 -0.011489652 -0.012009352 0.002530730 -0.016167914 0.005598287 -0.002763952 0.014272174 0.000055715 0.001771720 -0.006158498 0.015349702 -0.006096626 -0.019667743 0.005267428 -0.004399448 -0.001904707 0.021156290 0.012233164 0.008932398 -0.014558994 0.006186617 0.018607068 -0.005036687 0.004207362 -0.002596179 -0.002771719 -0.004560555 -0.000550802 -0.004652088 0.000259996 0.005483023 -0.008016711 0.005589202 -0.000082068 0.000803988 0.004241088 -0.002084669 0.003223540 0.001946451 0.000943777 -0.000313562 0.004332531 0.001121995 -0.000519377 0.002489652 0.006319205 -0.000024718 -0.000073570 0.008397681 0.000640067 0.000958082 -0.004701757 0.000506912 0.003665903 0.002819604 0.001730294 -0.002481594 -0.002165611 -0.007303113 -0.000683387 -0.000325433 0.002254005 -0.002291413 -0.000769717 -0.000873880 0.000336849 0.002310801 0.002859836 -0.000909156 0.003421810 0.003381945 -0.000668248 -0.002305616 -0.000964764 0.000029390 0.001524157 0.010899830 -0.005140644 -0.003178146 -0.009290489 0.010735151 0.004029248 0.000402073 0.000417926 0.000535978 -0.003553912 0.001265183 0.066297992 0.010957965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -898.675522866941 -898.675591040995 -0.000068174054 -898.675610107725 -0.000019066731 -898.675605199052 0.000004908673 -898.675611222598 -0.000006023546 -898.675611366323 -0.000000143725 -898.675611398632 -0.000000032309 -898.675611421538 -0.000000022907 -898.675611422310 -0.000000000771 -898.675611422334 -0.000000000025 -898.675611422361 -0.000000000026 -898.675611422 11 8.941233825414e+02 -5.114075131455e+03 1.809620531495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.725414 -14.014974 -14.014181 -13.985955 -9.992849 -9.956017 -9.955822 -9.936511 -9.932471 -9.924687 -9.924283 -9.924143 -9.922540 -9.920855 -9.919344 -9.919084 -9.919008 -9.913009 -9.899451 -9.888277 -9.882194 -0.937258 -0.881034 -0.840683 -0.828949 -0.785869 -0.744571 -0.706512 -0.702618 -0.684685 -0.681363 -0.654910 -0.614826 -0.596346 -0.582887 -0.563744 -0.555974 -0.521876 -0.515563 -0.493642 -0.491049 -0.482748 -0.470409 -0.441340 -0.428200 -0.419666 -0.413596 -0.408365 -0.401035 -0.398032 -0.391351 -0.388102 -0.380462 -0.370572 -0.368314 -0.362516 -0.352906 -0.344545 -0.338068 -0.329219 -0.325748 -0.324846 -0.319961 -0.313893 -0.302489 -0.299080 -0.297228 -0.287259 -0.286952 -0.239312 -0.231762 -0.223777 -0.222610 -0.207518 -0.195917 -0.160515 -0.102294 -0.069013 -0.035730 -0.022044 -0.004404 0.057552 0.076784 0.085448 0.091589 0.095343 0.099715 0.106748 0.117773 0.118749 0.119264 0.121887 0.124445 0.125882 0.131653 0.133599 0.137207 0.146637 0.150962 0.162443 0.164212 0.169559 0.176674 0.178977 0.183604 0.187845 0.191565 0.196394 0.202025 0.204517 0.206337 0.214054 0.221978 0.222837 0.228180 0.232541 0.245530 0.250608 0.256742 0.263658 0.268683 0.274767 0.283031 0.285003 0.289238 0.293300 0.300162 0.305217 0.313113 0.321834 0.324843 0.327621 0.330836 0.331472 0.337482 0.343875 0.349232 0.352865 0.356500 0.361038 0.365158 0.366403 0.370384 0.379143 0.383407 0.390664 0.394437 0.396355 0.404866 0.413856 0.415413 0.425819 0.432124 0.436572 0.448960 0.453685 0.459349 0.461649 0.477592 0.484204 0.488018 0.502697 0.510765 0.519900 0.546097 0.559993 0.568788 0.576075 0.583094 0.587785 0.597022 0.609130 0.613271 0.619619 0.650107 0.659551 0.684103 0.690932 0.707790 0.723063 0.746079 0.765491 0.775344 0.781836 0.807728 0.816413 0.846765 0.854559 0.864432 0.879424 0.884387 0.907410 0.913174 0.922882 0.928960 0.940174 0.952757 0.969169 0.976069 0.990196 1.006344 1.012848 1.023252 1.032832 1.044363 1.059793 1.076940 1.093329 1.099512 1.106301 1.122672 1.137293 1.149194 1.167939 1.183028 1.191403 1.205107 1.212150 1.220977 1.256005 1.285992 1.296862 1.328277 1.367106 1.401713 1.409390 1.452288 1.484537 1.505679 1.555970 1.708598 22.265632 22.416993 22.435926 22.497195 22.516968 22.555569 22.557368 22.562314 22.607722 22.625705 22.641803 22.654261 22.657149 22.670127 22.694393 22.742737 22.759510 31.507074 31.543053 31.557531 41.570249 29.117860 22.045017 22.045308 22.049617 15.956363 15.953434 15.953759 15.953591 15.954265 15.955428 15.955212 15.955675 15.958057 15.953866 15.954231 15.957866 15.959120 15.957999 15.956543 15.957007 15.957088 2.414837 1.884058 1.888933 1.917450 1.573965 1.644491 1.582682 1.579429 1.606967 1.566462 1.564527 1.600998 1.565935 1.585404 1.523231 1.422874 1.635420 1.432117 1.424730 1.236064 1.336111 1.290941 1.212406 1.177651 1.233980 1.420433 1.332448 1.155009 1.273303 1.119426 1.095745 1.402597 1.084610 1.335777 1.242451 1.410000 1.906230 1.197817 1.334485 1.353378 1.268461 1.722929 1.210872 1.295926 1.267915 1.162388 1.242233 1.194868 1.281227 1.897565 1.193767 1.273643 1.942754 2.347719 1.686749 1.638292 1.534454 1.545032 1.331825 1.788485 1.951338 1.251620 1.188862 1.203274 1.073934 1.309810 1.247945 1.475099 1.693043 1.303832 1.237509 1.195847 1.243070 1.171183 1.182154 1.250756 1.288535 1.161340 1.334012 1.299253 1.303158 1.383165 1.425435 1.132044 1.657155 1.534478 1.601258 1.324731 1.213978 1.239629 1.177715 1.161980 1.183155 1.317971 1.304610 1.171040 1.289172 2.110062 1.477012 1.423200 1.548874 1.359163 1.559844 1.510597 1.662704 1.338891 1.440847 1.242998 1.600202 1.660030 1.751957 1.585138 1.596672 2.014353 1.721767 1.635918 1.446164 2.178907 1.889090 1.951341 1.561419 1.715665 1.964316 2.237018 1.880404 2.044725 1.556604 1.957091 2.013253 2.237958 2.137201 1.589488 2.169985 2.342484 1.917925 1.784007 2.244466 2.408255 2.219063 2.123523 2.164270 2.034908 1.706029 2.402327 2.738528 2.475433 1.830006 2.105435 2.163512 2.264832 2.226669 2.187064 3.322912 2.527428 2.398840 2.295730 2.605791 2.392964 2.228758 2.258915 2.283795 2.405541 2.328159 2.602398 2.549131 2.542108 2.758380 2.820674 2.761511 2.814929 2.872985 2.925029 2.896672 2.897046 2.858302 2.803335 2.880703 2.905869 2.900403 2.763215 2.925113 2.805405 2.817265 2.741316 2.553116 2.801793 2.652166 2.608807 2.706382 2.642009 2.627685 2.790756 2.665926 2.724731 2.787366 2.682306 2.699144 2.683784 2.820782 2.716394 2.838054 2.928575 3.092861 2.882495 2.911734 3.028847 3.936178 3.896507 3.506580 5.133162 57.412385 57.396682 57.413387 57.409572 57.402332 57.401460 57.409047 57.408928 57.393800 57.394715 57.387567 57.384329 57.397529 57.398635 57.393854 57.392162 57.378898 80.074052 80.072047 80.067883 105.844591 8.941233825414D+02 PT3305.400S 2017-11-10T00:00:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N N N 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 H -0.232203 -0.126896 -0.363080 -0.040349 -0.352067 -0.398414 -0.326381 -0.419034 -0.694587 -0.048354 0.159210 -0.058248 0.415766 -0.069671 -0.277450 -0.310360 -0.388792 -0.329893 -0.605070 -0.246214 -0.218709 0.251496 0.198682 0.257987 0.223569 0.202939 0.192505 0.206444 0.216649 0.317382 0.213017 0.236858 0.212553 0.252083 0.280063 0.249749 0.240383 0.263639 0.222603 0.220135 0.235091 0.236970 0.00000 -9.95602 -9.95582 -9.93651 -9.93247 -9.92469 -9.92428 -9.92414 -9.92254 -9.92085 -9.91934 -9.91908 -9.91901 -9.91301 -9.89945 -9.88828 -9.88219 -0.93726 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13252 0.85920 0.97242 0.85672 1.26338 1.07547 1.03751 0.41530 0.27631 0.38126 1.15939 0.83093 0.82724 0.75909 0.90216 0.95189 1.15721 0.05976 0.11533 0.35270 1.15914 0.83115 0.82424 0.70997 0.97474 0.99731 1.14388 0.12841 0.13008 0.45445 1.15971 0.83032 0.87904 0.77209 1.00951 1.07235 0.85279 0.07594 0.16122 0.26593 1.17435 0.81419 0.73400 0.62834 0.78900 0.95330 0.88470 0.01648 0.20776 0.12887 1.17432 0.81420 0.73404 0.62927 0.75491 0.97370 0.90709 0.05000 0.23651 0.12315 1.17435 0.81424 0.73397 0.61391 0.90692 0.79446 0.92062 0.10985 0.08117 0.16492 1.17433 0.81418 0.73508 0.65302 0.88935 0.87221 0.87782 0.15975 0.08609 0.15785 1.17425 0.81435 0.72689 0.67795 0.88168 0.91765 0.90638 0.15442 0.21634 0.20987 1.17451 0.81409 0.76526 0.44439 0.73212 0.89092 0.94131 0.23756 -0.01342 0.06275 1.17450 0.81400 0.78934 0.22305 0.89860 0.84618 0.75589 0.12669 0.05264 0.16787 1.17441 0.81386 0.76920 0.44230 0.91608 0.87914 0.76958 0.01159 0.02599 0.20004 1.17435 0.81389 0.75926 0.40948 0.91857 0.90952 0.78164 -0.18415 -0.17881 0.18370 1.17437 0.81383 0.76467 0.40645 0.85879 0.93129 0.79142 0.13424 -0.01481 0.19618 1.17437 0.81405 0.75561 0.53321 0.91944 0.94041 0.75898 0.00484 0.15705 0.21745 1.17441 0.81399 0.75634 0.55329 0.93712 0.92104 0.74608 0.08545 0.10569 0.21807 1.17438 0.81404 0.75338 0.55411 0.91108 0.93163 0.77065 0.09520 0.14997 0.23220 1.17440 0.81401 0.75648 0.54046 0.93120 0.91695 0.76134 0.05653 0.15856 0.21729 1.17446 0.81430 0.75525 0.58526 0.74782 0.93617 0.92415 0.28725 0.20258 0.15418 1.17442 0.81413 0.75568 0.53990 0.93478 0.90555 0.76153 0.14797 -0.01837 0.22909 1.17442 0.81414 0.75697 0.53709 0.91308 0.92623 0.76168 -0.01158 0.11281 0.23558 0.51303 0.23778 0.51260 0.30451 0.50767 0.23212 0.51557 0.26870 0.51858 0.27802 0.51234 0.30162 0.51116 0.29668 0.51333 0.27619 0.48133 0.18720 0.51265 0.27698 0.50858 0.26108 0.50936 0.28223 0.51267 0.24651 0.50669 0.21028 0.51422 0.23838 0.51463 0.24755 0.51268 0.22779 0.51258 0.26859 0.51274 0.27126 0.51528 0.25162 0.51506 0.25042 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 N 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 H -0.270083 -0.115706 -0.353363 -0.078887 -0.330991 -0.397182 -0.314420 -0.419683 -0.679782 -0.049489 0.151228 -0.002192 0.412543 -0.056441 -0.275408 -0.311482 -0.386650 -0.327229 -0.581423 -0.244683 -0.220442 0.249191 0.182889 0.260207 0.215735 0.203401 0.186045 0.192165 0.210489 0.331465 0.210376 0.230342 0.208407 0.240817 0.283030 0.247397 0.237826 0.259533 0.218828 0.215996 0.233103 0.234523 0.00000 1.03916816e+00 -1.16782439e+00 6.71994029e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6413 -2.9683 1.7080 4.3249 -99.8680 -119.3377 -129.0611 8.5808 -0.1818 1.0926 16.2209 -3.2488 -12.9722 8.5808 -0.1818 1.0926 215.6968 -7.4884 -10.1631 51.3769 -16.4549 20.7433 5.2352 -0.9451 4.7859 -16.2517 -11544.1409 -1678.1750 -665.9863 157.5626 252.7542 3.8655 -25.1985 41.2367 -8.7239 -2170.2112 -2267.0728 -420.1859 -102.3801 47.6304 1.6970 0 -898.6756114 4.598E-9 4.176E-5 12.0598563,-2.4153725,-9.6444838,6.3796315,-0.1351806,0.8123219 C01 [X(C17H21N3O1)] 1.0391682 -1.1678244 0.671994 @ -0.000032071 0.000149625 -0.000075859 0.000014353 0.000021189 -0.000087858 -0.000122248 -0.000005711 -0.000131892 -0.000054516 0.000018496 -0.000021104 -0.000021136 -0.000003517 0.000018295 0.000067500 0.000015867 -0.000007154 -0.000012686 -0.000020350 0.000058438 -0.000038113 0.000010718 0.000047899 -0.000010397 0.000007378 -0.000046067 0.000037477 -0.000041043 -0.000019289 0.000033187 -0.000199983 0.000171629 0.000045470 0.000067144 -0.000061124 0.000022280 0.000014417 0.000009542 0.000035858 -0.000049569 0.000025548 0.000015131 -0.000008826 0.000009178 -0.000009321 0.000000481 -0.000007626 -0.000027491 0.000015107 -0.000004100 -0.000007045 0.000013401 -0.000005166 0.000005062 0.000068847 0.000071185 -0.000025161 -0.000048839 0.000004093 0.000045145 0.000029670 -0.000001517 -0.000029054 0.000033137 0.000016363 -0.000000092 -0.000002500 0.000012122 -0.000015935 0.000009915 0.000004724 -0.000010634 0.000004492 -0.000008969 -0.000005059 -0.000004925 0.000011541 0.000009361 -0.000014163 -0.000010722 0.000008481 0.000015937 -0.000021533 0.000022875 -0.000019806 0.000007454 0.000074835 -0.000010784 0.000073055 0.000011735 -0.000006441 -0.000010229 -0.000002728 -0.000010554 0.000017309 -0.000006821 0.000015236 0.000010236 0.000013167 0.000007213 0.000008662 -0.000013030 -0.000011963 0.000004669 -0.000008403 -0.000010442 -0.000000661 0.000002801 -0.000018648 0.000002856 0.000006706 0.000000709 0.000000794 -0.000005280 -0.000043675 -0.000021827 0.000002461 -0.000004360 -0.000041165 -0.000003452 0.000012270 -0.000002170 -0.000013214 0.000004848 0.000000440 262.20139999999986 AuxInfo=1/0/N:19,9,10,7,20,21,17,18,16,15,6,8,5,13,14,12,11,3,4,2,1/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:42O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s2;s7;s8;s1s3;s4s11;;s4s13;s12;s13s15;s13;s14;s10;s17;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000208569 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:19,9,10,7,20,21,17,18,16,15,6,8,5,13,14,12,11,3,4,2,1/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:42O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s2;s7;s8;s1s3;s4s11;;s4s13;s12;s13s15;s13;s14;s10;s17;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5851.inp" -scrdir="/scratch/" chk=000208569-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 000208569 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 14 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 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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| 0.000199 0.000046 0.074252 0.019141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.892476e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.6555825455 252 588 252 76 76 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 0 262.20139999999986 AuxInfo=1/0/N:19,9,10,7,20,21,17,18,16,15,6,8,5,13,14,12,11,3,4,2,1/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:42O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s2;s7;s8;s1s3;s4s11;;s4s13;s12;s13s15;s13;s14;s10;s17;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856396 0.000000 2.348229 3.805520 0.000000 3.619352 6.335117 2.691877 0.000000 3.752918 1.482483 2.508108 4.913968 0.000000 2.909036 2.503415 1.466107 4.148065 1.552006 0.000000 5.970354 1.486885 4.466170 6.862752 2.475156 3.218017 0.000000 5.602959 1.487076 4.938369 7.340888 2.482144 3.768616 2.479540 0.000000 6.999349 2.531149 5.698146 8.198099 3.816055 4.328226 1.540729 3.154305 0.000000 5.133780 2.492751 5.140730 7.487479 3.045053 4.097633 3.809044 1.514990 4.366308 0.000000 1.273202 4.739156 1.374299 2.454709 3.435631 2.497116 5.636255 5.668240 6.815262 5.517227 0.000000 2.437835 6.064233 2.419647 1.351402 4.663658 3.819486 6.842357 6.976884 8.108220 6.868288 1.517125 0.000000 5.091779 8.672960 5.021205 2.479983 7.221275 6.482782 9.307484 9.552276 10.647266 9.490375 4.310352 2.793234 0.000000 4.784043 7.677290 4.077349 1.386119 6.243017 5.530298 8.156204 8.646160 9.513226 8.783722 3.732104 2.350279 1.450939 0.000000 2.877602 7.207652 3.730131 2.453338 5.836082 5.025052 8.115914 7.993397 9.344061 7.661928 2.538395 1.431561 2.445954 2.801676 0.000000 4.269565 8.430959 4.850531 2.851723 7.012743 6.236515 9.255592 9.224371 10.535770 8.948560 3.812162 2.431011 1.434419 2.469729 1.393658 0.000000 6.510818 10.026590 6.397638 3.766466 8.567660 7.863463 10.601063 10.896871 11.961168 10.862936 5.740191 4.223277 1.431961 2.485178 3.776969 2.521162 0.000000 6.033207 8.278692 4.904510 2.425403 6.893278 6.272730 8.536965 9.291074 9.906990 9.622945 4.878783 3.654368 2.488035 1.431654 4.233328 3.780240 2.848599 0.000000 5.520012 3.653607 5.799048 7.850613 3.881102 5.008158 4.954073 2.545774 5.618854 1.356216 5.969505 7.178239 9.637442 9.054526 7.813024 9.036311 10.961267 9.934997 0.000000 7.439715 10.460476 6.920810 4.231407 9.019194 8.368108 10.865602 11.381107 12.244678 11.515755 6.508668 5.032924 2.455294 2.845610 4.900330 3.786489 1.397053 2.456931 11.663260 0.000000 7.233322 9.659805 6.276737 3.704046 8.264996 7.661644 9.908436 10.639817 11.283662 10.946025 6.144030 4.802665 2.846797 2.452704 5.083400 4.280094 2.455390 1.396887 11.190358 1.432704 0.000000 3.377173 2.115729 2.785772 4.974046 1.104044 2.164218 3.387783 2.519451 4.636023 2.567662 3.297362 4.517195 7.073800 6.263090 5.506398 6.713275 8.430166 7.057462 3.106638 9.001601 8.385684 0.000000 4.370533 2.166342 2.706115 4.681443 1.118923 2.196722 2.633101 3.026016 4.151423 3.830245 3.770087 4.719584 7.015539 5.915644 5.983413 7.013529 8.280034 6.372783 4.494736 8.582307 7.719219 1.787814 0.000000 2.504111 2.783813 2.089542 4.694548 2.173289 1.102414 3.731458 3.880512 4.573755 3.865277 2.588967 4.072440 6.842591 6.069954 5.062772 6.378013 8.259994 6.972290 4.805229 8.907867 8.334786 2.440291 3.094555 0.000000 3.812195 2.716011 2.106111 4.572872 2.196534 1.106351 2.915307 4.166668 3.868670 4.754481 3.294205 4.464023 6.978268 5.909028 5.739335 6.872962 8.308810 6.477969 5.808867 8.690245 7.867046 3.085857 2.611912 1.788546 0.000000 5.708025 2.103782 3.924078 6.209011 2.531573 2.807813 1.105865 3.400118 2.161236 4.592307 5.205573 6.313047 8.685321 7.474543 7.650253 8.729780 9.948518 7.780541 5.728262 10.150598 9.148145 3.607667 2.547731 3.491252 2.205228 0.000000 6.630515 2.161483 5.002045 7.164587 2.922151 3.942362 1.120725 2.696702 2.189743 4.176069 6.194936 7.275316 9.583712 8.383501 8.573757 9.636189 10.817481 8.640135 5.128613 10.988546 9.971187 3.735168 2.692587 4.598108 3.724952 1.781093 0.000000 6.059870 2.175671 5.240421 7.394388 2.777767 4.272869 2.875756 1.119729 3.761408 2.166848 5.990429 7.151053 9.557249 8.622587 8.182967 9.325906 10.841668 9.172768 2.671559 11.251877 10.477910 2.724515 2.933894 4.586830 4.709099 3.766473 2.647026 0.000000 6.531093 2.100911 5.839436 8.320134 3.408774 4.553898 2.586982 1.107813 2.700933 2.139401 6.628768 7.976839 10.582354 9.640949 9.012775 10.261983 11.932047 10.244446 3.173360 12.390425 11.605133 3.590582 3.919307 4.602411 4.758392 3.648611 2.792941 1.786535 0.000000 3.216699 4.321951 1.027154 2.178956 3.012682 2.188611 4.721691 5.493780 6.029185 5.884151 2.035740 2.460313 4.651203 3.495670 3.887589 4.778600 5.939496 4.097110 6.515699 6.282158 5.491312 3.423316 2.826864 3.018474 2.481036 4.038797 5.105580 5.651804 6.380409 0.000000 7.537369 2.861586 6.435846 8.968656 4.298499 5.042542 2.209272 2.931678 1.104942 4.096325 7.468053 8.804115 11.386121 10.294370 9.986110 11.210131 12.715845 10.732209 5.272107 13.040026 12.109052 4.933661 4.672619 5.191187 4.757369 3.100389 2.562850 3.509065 2.136472 6.832601 0.000000 6.674412 2.768980 5.580037 8.166801 3.984816 4.157841 2.181872 3.546777 1.103924 4.469236 6.606526 7.964034 10.579076 9.510555 9.139479 10.375927 11.924242 10.000378 5.804307 12.285060 11.388135 4.774726 4.538257 4.182883 3.644893 2.517990 3.107337 4.374677 3.150917 6.022512 1.787000 0.000000 7.832190 3.477322 6.317042 8.679486 4.614911 5.037716 2.186547 4.140198 1.106006 5.432848 7.526679 8.732220 11.155427 9.943137 10.029244 11.160227 12.419717 10.198162 6.650756 12.594839 11.547349 5.526634 4.759872 5.400146 4.402791 2.480837 2.521598 4.588780 3.662125 6.504428 1.781783 1.796141 0.000000 4.852425 2.740102 5.123629 7.583695 3.335300 4.003061 4.065291 2.214751 4.406158 1.099540 5.406558 6.847953 9.564515 8.914508 7.578720 8.925035 10.971881 9.836131 2.133882 11.695276 11.174597 2.950575 4.312549 3.496827 4.616610 4.744048 4.677843 3.121743 2.607093 5.977552 4.211127 4.234427 5.511013 0.000000 2.518561 7.218290 4.050294 3.408968 5.941187 5.143334 8.265227 7.902525 9.408168 7.378263 2.699628 2.170649 3.461202 3.891629 1.093051 2.193129 4.704860 5.322915 7.477443 5.909226 6.166311 5.487213 6.268336 4.954649 5.944291 7.897267 8.799174 8.178830 8.901770 4.452819 9.980592 9.127922 10.177615 7.195818 0.000000 4.954798 9.345257 5.841835 3.947850 7.946760 7.181807 10.239367 10.072002 11.497629 9.678638 4.705821 3.437117 2.191837 3.467793 2.170257 1.096130 2.767415 4.672734 9.680992 4.155851 4.938837 7.565370 8.001150 7.224758 7.855121 9.748431 10.638085 10.185619 11.115110 5.841448 12.141572 11.303411 12.158344 9.619723 2.555858 0.000000 7.000201 10.823700 7.192834 4.658449 9.363589 8.648562 11.484531 11.641368 12.832136 11.492573 6.385992 4.886252 2.186090 3.476628 4.143896 2.760369 1.096654 3.945252 11.519615 2.170249 3.453914 9.140950 9.144784 8.948859 9.152372 10.866324 11.731751 11.606145 12.691682 6.834484 13.560857 12.756358 13.337748 11.566104 4.905093 2.553202 0.000000 6.173059 7.759236 4.652961 2.623802 6.448601 5.893425 7.854529 8.819817 9.210186 9.312194 4.935144 3.970454 3.468614 2.171557 4.842697 4.639383 3.942809 1.094424 9.712582 3.461388 2.181931 6.755312 5.825640 6.712257 5.966566 7.056895 7.898893 8.675154 9.718877 3.716417 10.060256 9.365574 9.415961 9.566410 5.898283 5.609266 5.039435 0.000000 5.596345 4.537954 6.293823 8.243547 4.668434 5.597702 5.906112 3.542586 6.501530 2.143644 6.242431 7.424984 9.847242 9.412465 7.876379 9.105023 11.166190 10.401236 1.095559 11.974636 11.622018 3.792819 5.364247 5.225109 6.467166 6.632285 6.168883 3.764354 4.098790 7.087942 6.150077 6.560323 7.566285 2.484755 7.403233 9.644710 11.633104 10.280189 0.000000 6.088233 4.013369 6.139979 7.998267 4.146351 5.459718 5.163262 2.813885 5.952085 2.146004 6.376316 7.454019 9.752871 9.132837 8.122917 9.257070 11.016896 9.916143 1.097859 11.640535 11.130684 3.385882 4.501950 5.453665 6.249157 5.960193 5.100118 2.475834 3.457700 6.727015 5.573090 6.318487 6.902217 3.119741 7.887972 9.920194 11.599178 9.663105 1.868442 0.000000 8.499500 11.537679 8.015145 5.326496 10.096358 9.460576 11.920994 12.445581 13.304416 12.581600 7.593688 6.108462 3.450033 3.940875 5.885846 4.681768 2.165400 3.440954 12.696383 1.095385 2.190103 10.071487 9.632675 10.002060 9.767994 11.197835 12.014909 12.287451 13.457422 7.364242 14.103503 13.357541 13.630602 12.774859 6.853647 4.872122 2.503993 4.360182 12.995717 12.645033 0.000000 8.181691 10.242090 7.025263 4.587146 8.894015 8.346689 10.357588 11.238340 11.721792 11.656908 7.041646 5.774792 3.942111 3.447389 6.152045 5.375521 3.439751 2.164141 11.927730 2.189809 1.095426 9.092748 8.254910 9.095848 8.458085 9.565730 10.344354 11.023751 12.169482 6.158145 12.565716 11.884072 11.895170 11.930719 7.239770 6.017855 4.349478 2.522317 12.422498 11.813699 2.509934 0.000000 C17H21N3O 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 0 262.20139999999986 AuxInfo=1/0/N:19,9,10,7,20,21,17,18,16,15,6,8,5,13,14,12,11,3,4,2,1/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:42O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s2;s7;s8;s1s3;s4s11;;s4s13;s12;s13s15;s13;s14;s10;s17;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6392645 0.1069749 0.0984427 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= 14196 NPrTT= 72135 LenC2= 11453 LenP2D= 35570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.71D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -898.315414557079 -898.320658388466 -0.005243831386 -898.213673594599 0.106984793867 -898.360999132271 -0.147325537672 -898.613275798565 -0.252276666294 -898.664748816786 -0.051473018221 -898.673149326594 -0.008400509808 -898.675009991584 -0.001860664991 -898.675356137394 -0.000346145809 -898.675488036965 -0.000131899571 -898.675498124070 -0.000010087105 -898.675612106952 -0.000113982882 -898.675611123017 0.000000983935 -898.675612429981 -0.000001306965 -898.675612488406 -0.000000058425 -898.675612534890 -0.000000046483 -898.675612540526 -0.000000005637 -898.675612540862 -0.000000000335 -898.675612540887 -0.000000000025 -898.675612540888 -0.000000000001 -898.675612541 20 8.941233669845e+02 -5.114074973764e+03 1.809620411693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228834. 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= 31878 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= 1.34D-14 1.00D-09 XBig12= 5.67D+02 1.49D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.09D+02 2.57D+00. 126 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.24D-01 8.03D-02. 126 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.76D-04 2.13D-03. 79 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 4.53D-08 2.37D-05. 8 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.60D-12 3.66D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.16D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 593 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.248 -10.787 224.426 26.353 -12.731 136.256 481.020 -32.958 474.931 68.679 -53.623 237.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3336.400S 2017-11-10T00:14:22.000+01:00 -18.72541 -14.01497 -14.01418 -13.98596 -9.99285 -9.95602 -9.95582 -9.93652 -9.93247 -9.92469 -9.92428 -9.92414 -9.92254 -9.92085 -9.91934 -9.91909 -9.91901 -9.91301 -9.89945 -9.88828 -9.88219 -0.93726 -0.88103 -0.84068 -0.82895 -0.78587 -0.74457 -0.70651 -0.70262 -0.68469 -0.68136 -0.65491 -0.61483 -0.59635 -0.58289 -0.56374 -0.55598 -0.52188 -0.51556 -0.49364 -0.49105 -0.48275 -0.47041 -0.44134 -0.42820 -0.41967 -0.41360 -0.40837 -0.40104 -0.39803 -0.39135 -0.38810 -0.38046 -0.37057 -0.36831 -0.36252 -0.35291 -0.34455 -0.33807 -0.32922 -0.32575 -0.32485 -0.31996 -0.31389 -0.30249 -0.29908 -0.29723 -0.28726 -0.28695 -0.23931 -0.23176 -0.22378 -0.22261 -0.20752 -0.19592 -0.16052 -0.10229 -0.06901 -0.03573 -0.02205 -0.00441 0.05755 0.07678 0.08545 0.09158 0.09534 0.09971 0.10675 0.11777 0.11875 0.11926 0.12189 0.12444 0.12588 0.13165 0.13360 0.13720 0.14663 0.15096 0.16244 0.16421 0.16956 0.17668 0.17898 0.18360 0.18784 0.19157 0.19639 0.20203 0.20452 0.20634 0.21406 0.22198 0.22284 0.22818 0.23253 0.24552 0.25058 0.25674 0.26366 0.26868 0.27477 0.28303 0.28500 0.28924 0.29331 0.30016 0.30522 0.31311 0.32183 0.32484 0.32762 0.33083 0.33146 0.33748 0.34387 0.34923 0.35288 0.35650 0.36103 0.36515 0.36640 0.37038 0.37914 0.38340 0.39066 0.39444 0.39635 0.40487 0.41385 0.41542 0.42582 0.43213 0.43657 0.44896 0.45369 0.45935 0.46165 0.47759 0.48420 0.48802 0.50269 0.51077 0.51990 0.54610 0.56000 0.56880 0.57607 0.58310 0.58778 0.59702 0.60913 0.61327 0.61962 0.65010 0.65956 0.68410 0.69094 0.70780 0.72307 0.74607 0.76549 0.77534 0.78183 0.80774 0.81641 0.84676 0.85455 0.86443 0.87942 0.88438 0.90741 0.91316 0.92288 0.92896 0.94015 0.95277 0.96916 0.97606 0.99020 1.00634 1.01285 1.02326 1.03283 1.04436 1.05979 1.07698 1.09333 1.09951 1.10630 1.12266 1.13729 1.14918 1.16794 1.18303 1.19139 1.20511 1.21215 1.22098 1.25600 1.28599 1.29685 1.32827 1.36710 1.40171 1.40939 1.45229 1.48453 1.50567 1.55597 1.70860 22.26563 22.41699 22.43593 22.49719 22.51697 22.55557 22.55737 22.56231 22.60772 22.62570 22.64180 22.65426 22.65715 22.67012 22.69439 22.74274 22.75951 31.50708 31.54305 31.55753 41.57025 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 N 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 H -0.270085 -0.115708 -0.353381 -0.078888 -0.330942 -0.397196 -0.314396 -0.419753 -0.679763 -0.049432 0.151225 -0.002170 0.412562 -0.056464 -0.275419 -0.311472 -0.386671 -0.327221 -0.581458 -0.244678 -0.220445 0.249173 0.182888 0.260200 0.215746 0.203399 0.186032 0.192162 0.210510 0.331468 0.210369 0.230337 0.208401 0.240802 0.283043 0.247395 0.237827 0.259538 0.218832 0.216008 0.233100 0.234527 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 O N N N C C C C C C C C C C C C C C C C C -0.270085 -0.115708 -0.021914 -0.078888 0.101120 0.078749 0.075035 -0.017081 -0.030657 0.191370 0.151225 -0.002170 0.412562 -0.056464 0.007624 -0.064078 -0.148844 -0.067683 -0.146618 -0.011578 0.014083 0.00000 1.03274918e+00 -1.14000233e+00 7.27350489e-01 2.95248308e+02 -1.07872004e+01 2.24426486e+02 2.63525913e+01 -1.27305664e+01 1.36255958e+02 -4.8491 0.0004 0.0004 0.0008 0.1553 6.2610 10.9182 17.2959 28.9213 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 10.3177 17.2860 28.8694 49.9169 56.1678 70.3522 73.4239 85.0784 95.4493 127.1818 153.6904 182.5538 210.1549 230.5431 247.4192 253.3968 273.3233 302.9514 337.8953 381.0416 391.3517 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