Gaussian 09 GINC-KIMIK2032 CBGUSER 000268497 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.16479999999984 0 1 AuxInfo=1/0/N:9,10,20,18,19,16,17,13,12,8,15,14,7,11,6,5,2,4,1,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1,20.1/rA:41OOO1O1NCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s6;s3s5s7;s5;s12;s4s13;s14;s15;s15;s16;s17;s18s19;s7;s8;s8;s9;s9;s9;s10;s10;s10;s5;s1;s12;s12;s2;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1312.inp" -scrdir="/scratch/" chk=000268497.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 000268497 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 7 31 8 34 11 14 11 12 30 7 8 9 10 11 21 22 23 24 25 26 27 28 29 13 32 33 14 35 36 15 16 17 18 37 19 38 20 39 20 40 41 1.4245 0.9955 1.4322 0.9788 1.2245 1.2176 1.3904 1.481 1.0269 1.5627 1.5513 1.5331 1.5332 1.5405 1.1157 1.1039 1.1077 1.0932 1.0985 1.101 1.0979 1.0961 1.0979 1.5381 1.1131 1.118 1.5112 1.1097 1.1152 1.4931 1.4026 1.4044 1.3968 1.0899 1.397 1.0934 1.3998 1.0895 1.3983 1.0895 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 11 11 12 7 7 7 8 8 9 1 1 1 6 6 11 2 2 2 6 6 22 6 6 6 24 24 25 6 6 6 27 27 28 3 3 5 5 5 5 13 13 32 12 12 12 14 14 35 4 4 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 34 12 30 30 8 9 10 9 10 10 6 11 21 11 21 21 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 5 7 7 13 32 33 32 33 33 14 35 36 35 36 36 13 15 15 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41 110.5239 110.3474 119.7234 120.4593 114.6255 109.561 108.06 109.4674 109.2574 110.2767 110.1817 110.6916 107.073 102.8447 113.1365 110.3309 112.2287 111.8928 108.8211 102.591 112.2707 111.4565 109.3489 112.432 110.7733 110.8755 108.1382 107.2719 107.1274 110.8533 111.9888 113.4063 105.9634 106.8479 107.3612 122.4083 120.1296 117.3213 112.6982 107.8731 108.9573 110.4335 109.0578 107.6863 113.4559 109.0366 109.0537 110.8768 108.9259 105.146 121.7745 120.9139 117.3115 122.2263 118.0154 119.7506 119.9474 120.6293 119.42 120.1472 119.3775 120.4744 120.1397 119.919 119.9412 119.9225 119.9559 120.1209 120.0864 119.9134 119.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 31 31 31 34 34 34 12 12 30 30 11 11 11 30 30 30 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 1 1 6 6 21 21 5 5 5 32 32 32 33 33 33 12 12 35 35 36 36 4 4 13 13 14 14 17 17 14 14 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 40 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 8 8 8 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 11 21 6 22 23 3 7 3 7 13 32 33 13 32 33 1 11 21 1 11 21 1 11 21 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 5 3 5 3 5 14 35 36 14 35 36 14 35 36 4 15 4 15 4 15 16 17 16 17 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 41 -86.2304 37.5065 155.9265 -57.4034 67.2408 -176.9872 -7.94 176.3727 -161.1156 23.1971 -81.2169 156.6086 39.975 73.449 -48.7255 -165.3592 67.401 -52.7758 -179.4344 -51.5467 -171.7236 61.6178 -171.5561 68.267 -58.3916 -176.8907 60.4061 -62.6629 -58.6853 178.6115 55.5426 62.5572 -60.146 176.7851 -74.1465 164.7351 45.9341 166.7131 45.5947 -73.2063 45.413 -75.7054 165.4936 173.1332 55.0205 -66.678 -66.2586 175.6287 53.9301 54.4317 -63.681 174.6205 -27.7836 148.0068 94.4375 -89.7721 -139.9157 35.8747 -58.1335 177.766 63.4615 62.5866 -61.5138 -175.8183 -179.2681 56.6314 -57.6731 21.0454 -159.0724 144.1399 -35.9778 -100.6211 79.2612 152.4606 -26.5297 -27.4228 153.5869 -179.5026 -0.1652 -0.5293 178.8081 179.9395 0.2773 0.9233 -178.7389 -0.1489 179.7558 -179.4944 0.4103 -0.6363 179.6705 179.0222 -0.671 0.4387 -179.763 -179.466 0.3324 -0.0451 -179.8433 179.6476 -0.1506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11538 LenP2D= 36583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.57D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00246 0.00276 0.00328 0.00334 0.00569 0.00582 0.00780 0.01026 0.01159 0.01223 0.01573 0.01705 0.02007 0.02046 0.02088 0.02091 0.02097 0.02103 0.02110 0.02112 0.02119 0.03294 0.03575 0.04045 0.04527 0.04558 0.04819 0.04911 0.05092 0.05163 0.05319 0.05439 0.05551 0.05571 0.05651 0.05706 0.05896 0.05962 0.08529 0.09398 0.09489 0.11987 0.12842 0.13335 0.14004 0.14816 0.15014 0.15608 0.15728 0.15946 0.15980 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16052 0.16081 0.16250 0.16620 0.19137 0.21005 0.21956 0.22006 0.22008 0.22194 0.22670 0.23491 0.23940 0.24392 0.25059 0.25941 0.26386 0.26824 0.28063 0.28672 0.29095 0.29156 0.29688 0.30746 0.31742 0.31952 0.32125 0.32267 0.32626 0.32837 0.33252 0.33362 0.33615 0.33846 0.33935 0.34056 0.34232 0.34257 0.34405 0.34574 0.34783 0.34818 0.34875 0.34933 0.40233 0.41465 0.41514 0.41736 0.43047 0.43375 0.45064 0.45465 0.45858 0.46497 0.48216 0.48851 0.51661 0.78143 0.95124 RFO step: Lambda=-6.47373686D-07. 1 2 3 0.00141898 0.00000142 0.00000000 0.00000079 0.00000007 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 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 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 2.75939 1.89510 2.78363 1.87113 2.41886 2.40314 2.58791 2.78051 1.93354 2.97762 2.94109 2.92946 2.92966 2.93289 2.09614 2.09940 2.08069 2.09155 2.08732 2.08415 2.08875 2.09186 2.09078 2.91568 2.08780 2.08369 2.89706 2.09459 2.09429 2.83113 2.68775 2.68869 2.66605 2.06921 2.66081 2.06929 2.67351 2.06960 2.67707 2.06969 2.07046 1.84109 1.90122 2.14094 2.11511 2.02541 1.90225 1.87730 1.94165 1.91061 1.92438 1.90689 1.92265 1.86219 1.87937 2.01124 1.87842 1.90618 1.96808 1.92802 1.82503 1.92917 1.91380 1.89589 1.93935 1.91242 1.92376 1.89516 1.89204 1.90041 1.91872 1.94197 1.96989 1.85519 1.88946 1.88422 2.14393 2.07709 2.06146 1.97074 1.89236 1.87035 1.91311 1.91477 1.90098 1.97006 1.90640 1.91631 1.90693 1.90727 1.85319 2.09530 2.10622 2.08165 2.13451 2.06827 2.08039 2.09954 2.10290 2.08074 2.10203 2.06238 2.11877 2.09553 2.09358 2.09408 2.09432 2.09486 2.09400 2.09456 2.09358 2.09504 -1.91687 0.27791 2.32250 -1.23321 0.93513 2.97182 -0.01688 -3.11761 -3.09289 0.08956 -1.82697 2.33278 0.28338 1.25218 -0.87125 -2.92066 1.05224 -1.05533 3.09665 -1.01767 -3.12525 1.02674 -3.10540 1.07021 -1.06099 3.11076 0.94306 -1.14663 -1.12350 2.99198 0.90230 0.97478 -1.19293 3.00057 -1.24663 2.94225 0.85122 2.97203 0.87772 -1.21331 0.86310 -1.23120 2.96095 2.91000 0.85961 -1.26180 -1.26056 2.97223 0.85083 0.83995 -1.21044 2.95134 -0.35300 2.74933 1.78721 -1.39364 -2.37976 0.72258 -1.06839 3.08973 1.06421 1.04329 -1.08177 -3.10729 3.12991 1.00485 -1.02067 0.08128 -3.06495 2.20604 -0.94019 -2.05639 1.08056 3.10878 -0.02799 -0.02814 3.11828 -3.13595 0.00178 0.00078 3.13851 3.13802 -0.00398 0.00110 -3.14089 -0.00209 3.13906 -3.13987 0.00129 -0.00166 3.14010 3.14034 -0.00108 0.00153 -3.14059 -3.13963 0.00145 0.00035 -3.14072 -3.14142 0.00070 0.00019 0.00004 0.00001 -0.00001 0.00008 0.00000 -0.00013 0.00009 -0.00001 -0.00002 -0.00005 -0.00004 -0.00004 0.00004 0.00001 -0.00003 0.00006 -0.00002 0.00000 0.00002 -0.00006 0.00003 0.00000 0.00001 0.00002 0.00001 0.00004 -0.00008 0.00011 -0.00017 -0.00003 -0.00001 -0.00006 0.00002 -0.00009 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00008 0.00004 -0.00003 0.00006 -0.00002 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00007 0.00012 0.00000 -0.00006 0.00001 0.00001 -0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00012 0.00005 0.00007 0.00004 -0.00002 0.00001 0.00000 -0.00005 0.00002 0.00001 -0.00005 0.00002 0.00004 -0.00002 -0.00002 0.00009 -0.00008 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00004 0.00005 0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00004 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-0.00275 -0.00252 -0.00170 -0.00269 -0.00246 0.00322 0.00208 0.00391 0.00276 0.00394 0.00280 -0.00175 -0.00156 -0.00060 -0.00041 0.00018 0.00012 -0.00001 -0.00007 -0.00008 -0.00015 0.00010 0.00004 -0.00006 -0.00007 0.00000 -0.00001 -0.00012 -0.00013 -0.00006 -0.00006 0.00004 0.00003 0.00004 0.00004 0.00005 0.00006 0.00006 0.00007 0.00039 0.00003 0.00004 -0.00002 0.00013 0.00007 -0.00023 0.00015 -0.00002 -0.00003 -0.00012 -0.00006 -0.00007 -0.00009 -0.00003 -0.00007 0.00010 -0.00004 0.00001 0.00004 -0.00011 0.00006 0.00003 0.00000 0.00002 0.00000 0.00008 -0.00018 0.00024 -0.00038 -0.00002 0.00001 -0.00008 0.00004 -0.00013 0.00005 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00022 0.00010 -0.00002 0.00015 -0.00011 -0.00023 -0.00003 -0.00006 0.00003 0.00022 0.00008 -0.00002 0.00058 -0.00006 -0.00040 -0.00030 0.00022 -0.00001 -0.00047 0.00031 -0.00004 0.00024 0.00000 0.00000 -0.00006 0.00006 0.00007 -0.00005 -0.00001 -0.00008 0.00003 0.00008 0.00003 0.00016 -0.00022 -0.00027 0.00015 0.00008 -0.00010 -0.00016 0.00022 0.00005 -0.00026 0.00027 -0.00011 -0.00010 -0.00001 0.00068 -0.00020 -0.00027 0.00009 -0.00013 0.00003 -0.00006 0.00004 0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00003 -0.00006 0.00125 0.00114 0.00166 0.00238 0.00196 0.00191 -0.00078 0.00038 -0.00104 0.00012 0.00123 0.00134 0.00098 0.00148 0.00160 0.00124 -0.00081 -0.00128 -0.00107 -0.00071 -0.00118 -0.00096 -0.00074 -0.00121 -0.00099 -0.00132 -0.00067 -0.00080 -0.00148 -0.00082 -0.00095 -0.00123 -0.00057 -0.00070 -0.00035 -0.00039 -0.00037 -0.00007 -0.00011 -0.00009 -0.00040 -0.00044 -0.00043 -0.00013 -0.00013 0.00007 -0.00032 -0.00032 -0.00012 -0.00010 -0.00010 0.00010 -0.00061 -0.00174 -0.00045 -0.00158 -0.00096 -0.00209 -0.00176 -0.00249 -0.00210 -0.00200 -0.00272 -0.00234 -0.00179 -0.00252 -0.00214 0.00190 -0.00077 0.00218 -0.00049 0.00213 -0.00054 -0.00041 -0.00060 0.00227 0.00209 -0.00032 -0.00027 -0.00014 -0.00008 0.00018 -0.00005 0.00000 -0.00023 0.00019 0.00021 0.00013 0.00015 0.00008 0.00008 0.00032 0.00032 -0.00010 -0.00010 -0.00012 -0.00012 -0.00003 -0.00003 -0.00003 -0.00003 2.75978 1.89513 2.78367 1.87112 2.41900 2.40321 2.58768 2.78066 1.93352 2.97760 2.94097 2.92939 2.92959 2.93280 2.09612 2.09932 2.08080 2.09151 2.08733 2.08419 2.08864 2.09192 2.09081 2.91568 2.08782 2.08369 2.89714 2.09441 2.09454 2.83076 2.68773 2.68870 2.66597 2.06925 2.66068 2.06933 2.67351 2.06958 2.67704 2.06969 2.07046 1.84131 1.90132 2.14092 2.11526 2.02530 1.90202 1.87727 1.94159 1.91065 1.92459 1.90697 1.92264 1.86278 1.87931 2.01084 1.87812 1.90640 1.96807 1.92755 1.82533 1.92913 1.91404 1.89589 1.93935 1.91236 1.92382 1.89523 1.89199 1.90039 1.91865 1.94199 1.96997 1.85521 1.88962 1.88400 2.14366 2.07723 2.06155 1.97063 1.89221 1.87057 1.91316 1.91451 1.90125 1.96995 1.90630 1.91630 1.90761 1.90706 1.85293 2.09539 2.10609 2.08168 2.13445 2.06831 2.08042 2.09952 2.10288 2.08078 2.10202 2.06234 2.11882 2.09551 2.09358 2.09410 2.09431 2.09488 2.09400 2.09459 2.09361 2.09498 -1.91561 0.27906 2.32416 -1.23082 0.93709 2.97373 -0.01766 -3.11723 -3.09393 0.08969 -1.82574 2.33413 0.28436 1.25366 -0.86966 -2.91942 1.05143 -1.05662 3.09558 -1.01838 -3.12642 1.02578 -3.10614 1.06900 -1.06199 3.10944 0.94239 -1.14743 -1.12498 2.99116 0.90134 0.97355 -1.19350 2.99987 -1.24697 2.94187 0.85085 2.97196 0.87762 -1.21340 0.86270 -1.23164 2.96053 2.90987 0.85947 -1.26172 -1.26089 2.97190 0.85071 0.83985 -1.21054 2.95145 -0.35361 2.74759 1.78676 -1.39522 -2.38072 0.72049 -1.07015 3.08725 1.06211 1.04130 -1.08449 -3.10963 3.12811 1.00233 -1.02281 0.08318 -3.06573 2.20822 -0.94068 -2.05427 1.08001 3.10837 -0.02858 -0.02587 3.12037 -3.13628 0.00151 0.00064 3.13843 3.13820 -0.00403 0.00110 -3.14113 -0.00190 3.13927 -3.13974 0.00144 -0.00158 3.14018 3.14067 -0.00076 0.00143 -3.14069 -3.13975 0.00132 0.00031 -3.14076 -3.14145 0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000038 0.006564 0.001419 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.015634e-06 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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 7 31 8 34 11 14 11 12 30 7 8 9 10 11 21 22 23 24 25 26 27 28 29 13 32 33 14 35 36 15 16 17 18 37 19 38 20 39 20 40 41 1.4602 1.0028 1.473 0.9902 1.28 1.2717 1.3695 1.4714 1.0232 1.5757 1.5564 1.5502 1.5503 1.552 1.1092 1.111 1.1011 1.1068 1.1046 1.1029 1.1053 1.107 1.1064 1.5429 1.1048 1.1026 1.5331 1.1084 1.1083 1.4982 1.4223 1.4228 1.4108 1.095 1.408 1.095 1.4148 1.0952 1.4166 1.0952 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 11 11 12 7 7 7 8 8 9 1 1 1 6 6 11 2 2 2 6 6 22 6 6 6 24 24 25 6 6 6 27 27 28 3 3 5 5 5 5 13 13 32 12 12 12 14 14 35 4 4 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 34 12 30 30 8 9 10 9 10 10 6 11 21 11 21 21 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 5 7 7 13 32 33 32 33 33 14 35 36 35 36 36 13 15 15 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41 105.4868 108.9322 122.667 121.1866 116.0476 108.9911 107.5614 111.2486 109.4701 110.2586 109.2568 110.16 106.6957 107.6802 115.2357 107.6256 109.2163 112.7627 110.4672 104.5664 110.5331 109.6528 108.6263 111.1164 109.5738 110.2234 108.5846 108.4062 108.8853 109.9346 111.2665 112.8664 106.2944 108.2582 107.9578 122.8381 119.0083 118.1131 112.9148 108.4244 107.1633 109.613 109.7085 108.918 112.8759 109.229 109.7963 109.2592 109.2783 106.1802 120.052 120.6778 119.2697 122.2983 118.5034 119.1978 120.2947 120.4875 119.2174 120.4376 118.1657 121.3968 120.0647 119.9531 119.9821 119.9956 120.0269 119.9775 120.0094 119.9535 120.0371 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 31 31 31 34 34 34 12 12 30 30 11 11 11 30 30 30 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 1 1 6 6 21 21 5 5 5 32 32 32 33 33 33 12 12 35 35 36 36 4 4 13 13 14 14 17 17 14 14 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 8 8 8 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 11 21 6 22 23 3 7 3 7 13 32 33 13 32 33 1 11 21 1 11 21 1 11 21 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 5 3 5 3 5 14 35 36 14 35 36 14 35 36 4 15 4 15 4 15 16 17 16 17 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 -109.8283 15.9233 133.0696 -70.6576 53.5789 170.2728 -0.9673 -178.6262 -177.2096 5.1316 -104.6775 133.6587 16.2364 71.7446 -49.9191 -167.3415 60.289 -60.466 177.4251 -58.3083 -179.0634 58.8277 -177.9265 61.3184 -60.7905 178.2334 54.0331 -65.697 -64.3717 171.428 51.6978 55.8506 -68.3497 171.9201 -71.4266 168.5787 48.7714 170.2846 50.2899 -69.5174 49.452 -70.5427 169.65 166.7307 49.2518 -72.2956 -72.2249 170.2962 48.7488 48.1258 -69.3531 169.0995 -20.2256 157.5252 102.3995 -79.8497 -136.3501 41.4006 -61.2144 177.0285 60.9749 59.7762 -61.9809 -178.0345 179.3305 57.5734 -58.4802 4.657 -175.609 126.397 -53.8689 -117.8227 61.9113 178.1199 -1.6036 -1.6124 178.6641 -179.6768 0.1017 0.0448 179.8233 179.7951 -0.2278 0.0628 -179.96 -0.1198 179.8551 -179.9011 0.0738 -0.0952 179.9146 179.9284 -0.0618 0.0875 -179.9423 -179.8874 0.0829 0.0199 -179.9503 -179.9898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 AuxInfo=1/0/N:9,10,20,18,19,16,17,13,12,8,15,14,7,11,6,5,2,4,1,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1,20.1/rA:41OOO1O1NCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s6;s3s5s7;s5;s12;s4s13;s14;s15;s15;s16;s17;s18s19;s7;s8;s8;s9;s9;s9;s10;s10;s10;s5;s1;s12;s12;s2;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.298316 0.000000 2.654421 4.569051 0.000000 5.795945 5.330832 4.522934 0.000000 3.602315 5.151572 2.292907 2.762396 0.000000 2.458494 2.472759 3.330184 4.346034 3.372779 0.000000 1.424454 3.827097 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2.417250 4.462085 1.280008 4.118507 1.369465 2.641363 1.552017 3.102988 3.952489 3.153932 0.000000 4.876290 6.168390 2.862479 2.790058 1.471382 4.690663 3.896058 5.082739 6.106007 4.437023 2.493115 0.000000 5.872029 6.085720 3.783100 2.433123 2.512650 5.148042 4.786043 5.291953 6.649570 4.591611 3.475981 1.542912 0.000000 6.501491 6.210683 4.868213 1.271685 3.056460 5.281997 5.201316 5.650050 6.667725 4.302305 4.214787 2.563173 1.533059 0.000000 7.759701 6.740213 6.104463 2.409524 4.487278 6.282993 6.457976 6.464445 7.638718 5.161063 5.536825 3.955211 2.615469 1.498171 0.000000 8.376734 7.088505 6.458233 3.704109 5.264389 7.003584 7.198997 6.885709 8.432552 6.043089 6.147304 4.539732 3.010930 2.558237 1.422296 0.000000 8.587247 7.307858 7.228532 2.830496 5.399797 6.866636 7.200137 7.203211 8.060479 5.533034 6.495190 5.070508 3.906484 2.510636 1.422795 2.453903 0.000000 9.655414 7.925960 7.797701 4.866335 6.635405 8.123505 8.468638 7.928528 9.493725 7.080759 7.491802 5.949161 4.421671 3.845006 2.457187 1.410814 2.828157 0.000000 9.837324 8.123089 8.444930 4.238224 6.741636 8.005302 8.468473 8.205448 9.164656 6.650738 7.778227 6.361262 5.072127 3.812116 2.456975 2.830077 1.408042 2.452183 0.000000 10.323231 8.409348 8.696783 5.081373 7.274759 8.575760 9.038754 8.535172 9.829323 7.350165 8.216546 6.733436 5.281312 4.334664 2.837056 2.447818 2.446198 1.414760 1.416642 0.000000 2.084806 4.691335 3.238457 4.758076 2.687759 2.184412 1.109232 3.498370 2.710264 2.798622 2.184582 4.118475 5.138616 5.361246 6.683849 7.594421 7.285158 8.870493 8.606033 9.323123 0.000000 3.245865 2.132722 2.790454 5.223957 3.500114 2.206667 2.743557 1.110953 3.505809 2.871516 2.686163 4.351764 4.442550 4.991206 5.788837 6.069768 6.690153 7.153739 7.686540 7.894313 3.773572 0.000000 2.646318 2.048895 3.574550 6.631975 4.637269 2.187974 2.823865 1.101055 2.702357 3.499346 3.515519 5.728459 6.095355 6.606242 7.477885 7.842292 8.271412 8.902975 9.282697 9.572305 3.803248 1.796640 0.000000 3.416240 3.985729 5.276330 6.082962 4.817077 2.205534 2.865707 3.506460 1.106800 2.701131 4.313877 6.279379 6.900312 6.754742 7.766836 8.711209 8.051365 9.776176 9.192928 9.996650 2.602481 4.374148 3.769568 0.000000 3.840595 2.616067 5.516209 6.702550 5.472833 2.184145 3.484845 2.689546 1.104562 2.850055 4.791462 6.846808 7.193521 7.113582 7.912453 8.645424 8.246969 9.589771 9.232421 9.861704 3.765849 3.757703 2.880860 1.795638 0.000000 2.440833 3.542097 4.722262 6.977333 5.098016 2.191231 2.659243 2.857428 1.102884 3.487120 4.145833 6.509095 7.204125 7.409369 8.459898 9.191773 8.985904 10.304112 10.120458 10.732608 2.912496 3.813404 2.584613 1.792266 1.795832 0.000000 4.659491 2.753698 5.195785 4.540651 4.276256 2.189444 3.528168 2.892525 2.671565 1.105319 4.215999 5.446049 5.414051 4.954131 5.564818 6.413938 5.741467 7.286675 6.702960 7.417720 3.731480 3.397549 3.828153 2.836880 2.559666 3.738827 0.000000 4.120838 4.038074 4.583892 3.550986 3.146004 2.207653 2.758257 3.516950 2.864954 1.106964 3.369331 4.421905 4.749987 4.292577 5.265614 6.338843 5.494415 7.404819 6.696013 7.562644 2.525751 3.822896 4.362149 2.599902 3.366214 3.804256 1.770223 0.000000 4.290063 3.177437 3.926173 3.143441 2.764293 2.227237 2.965545 2.748501 3.509778 1.106391 2.970703 3.745581 3.631411 3.344169 4.146546 4.957801 4.658300 6.022713 5.778541 6.379939 3.338161 2.637656 3.804695 3.780267 3.797772 4.375080 1.792236 1.790163 0.000000 4.023590 5.214527 3.244857 2.306505 1.023185 3.262387 2.678329 4.210044 4.467472 2.762270 2.091296 2.129331 2.898941 2.906522 4.317247 5.321716 4.988067 6.630879 6.364799 7.077531 2.541588 3.915534 4.963951 4.406961 5.235200 5.044551 3.797968 2.421756 2.449321 0.000000 1.002842 4.545179 1.984837 6.344749 3.607274 3.041258 1.979874 3.107571 3.730212 4.346454 2.259750 4.599985 5.587727 6.431554 7.676890 8.150998 8.640048 9.446775 9.870350 10.235739 2.776596 3.093913 2.736646 4.341391 4.574879 3.300738 5.195433 4.712971 4.550976 4.204952 0.000000 5.517607 7.104241 3.730175 2.764872 2.100747 5.421870 4.523772 6.014532 6.731359 5.061784 3.263199 1.104817 2.178433 2.810149 4.209051 4.938718 5.171737 6.311402 6.492950 6.981202 4.495559 5.369972 6.658067 6.744005 7.531299 7.144996 6.070887 4.818758 4.454192 2.419751 5.322910 0.000000 4.775350 6.419938 2.409079 3.880866 2.082860 5.046678 4.091151 5.231010 6.459888 5.091412 2.556902 1.102639 2.178037 3.508359 4.778500 5.114272 6.002837 6.511788 7.228248 7.447604 4.462522 4.411893 5.706343 6.749841 7.230212 6.701379 6.119839 5.195374 4.442331 2.981552 4.291908 1.796207 0.000000 4.898642 0.990160 5.045722 5.701803 5.006746 2.790969 4.182255 2.024028 3.508313 2.697613 4.576111 5.930648 5.643295 5.593792 5.973383 6.328348 6.458250 7.090364 7.207200 7.499659 4.912348 2.359538 2.875803 4.286372 3.091348 4.211402 2.342051 3.780865 2.689710 4.981834 5.103423 6.843001 6.306045 0.000000 6.773559 7.062626 4.477805 3.178390 3.452487 6.221394 5.780573 6.279223 7.732257 5.697944 4.377179 2.176146 1.108407 2.167904 2.848359 2.890921 4.188929 4.230834 5.202486 5.221077 6.130646 5.359004 7.032452 7.992219 8.281159 8.247600 6.501494 5.841479 4.722384 3.890803 6.391663 2.519532 2.491041 6.613858 0.000000 5.619058 5.333383 3.492853 3.132270 2.785421 4.790790 4.626565 4.630936 6.334335 4.361550 3.367206 2.183354 1.108252 2.168036 2.905065 2.979070 4.239411 4.324177 5.270678 5.306639 5.195043 3.680747 5.422824 6.749078 6.773162 6.865251 5.103499 4.775314 3.345226 3.292569 5.266553 3.095088 2.505527 4.901697 1.772398 0.000000 8.021542 6.966096 5.888648 4.059367 5.028024 6.903751 6.970234 6.640920 8.401003 6.160245 5.782374 4.163879 2.643910 2.797034 2.191388 1.094978 3.451949 2.167371 3.924988 3.434651 7.470813 5.711037 7.507520 8.776282 8.667085 9.056367 6.638827 6.543476 5.055922 5.295413 7.674972 4.684626 4.524529 6.308733 2.340363 2.431635 0.000000 8.369842 7.334856 7.268444 2.469358 5.234107 6.622220 6.934193 7.184802 7.695085 5.209364 6.382048 5.095535 4.203786 2.677748 2.166615 3.435970 1.095019 3.922899 2.188177 3.448332 6.863126 6.801360 8.254970 7.544662 7.921921 8.650052 5.412309 4.973615 4.489569 4.639736 8.534430 5.068524 6.125098 6.518090 4.635025 4.664368 4.345046 0.000000 10.251576 8.412036 8.272978 5.836024 7.355801 8.808738 9.150502 8.450832 10.206719 7.873909 8.114595 6.592926 5.052762 4.730595 3.448973 2.175487 3.923339 1.095186 3.444443 2.179350 9.639600 7.613756 9.368627 10.572819 10.273031 10.969487 8.073739 8.287181 6.798434 7.461688 9.960784 7.016383 7.014253 7.608021 4.728414 4.826404 2.492127 5.018073 0.000000 10.555197 8.740985 9.333002 4.891220 7.526078 8.616294 9.151587 8.908939 9.660322 7.179842 8.580335 7.243736 6.040519 4.683697 3.449080 3.925308 2.173824 3.444158 1.095234 2.181034 9.205938 8.486282 10.002514 9.601885 9.676925 10.663652 7.122461 7.139615 6.413130 7.039770 10.665603 7.304594 8.164950 7.802126 6.214081 6.277646 5.020206 2.526604 4.348665 0.000000 11.348078 9.208151 9.734350 6.153069 8.360158 9.539880 10.072377 9.442002 10.756561 8.301344 9.276429 7.817582 6.350526 5.430252 3.932698 3.439712 3.438547 2.179419 2.182012 1.095642 10.370433 8.817729 10.475035 10.933500 10.721175 11.676626 8.283923 8.537266 7.354746 8.157693 11.259565 8.063834 8.507360 8.276126 6.241797 6.331080 4.336333 4.356861 2.509108 2.512322 0.000000 0.5613738 0.1561727 0.1408547 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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11428 LenP2D= 36010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.01D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 233 233 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.194788590152 -938.342947144674 -0.148158554522 -938.497400494146 -0.154453349472 -935.707211722853 2.790188771292 -938.198821503928 -2.491609781075 -938.598008499396 -0.399186995468 -938.626446211428 -0.028437712032 -938.632843889602 -0.006397678175 -938.633605563090 -0.000761673487 -938.633642375011 -0.000036811921 -938.633756151578 -0.000113776567 -938.633754176723 0.000001974855 -938.633757135194 -0.000002958471 -938.633757123718 0.000000011476 -938.633757196956 -0.000000073238 -938.633757206488 -0.000000009532 -938.633757206796 -0.000000000308 -938.633757206847 -0.000000000051 -938.633757206853 -0.000000000006 -938.633757207 19 9.349725163403e+02 -5.379361345488e+03 1.911947420794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79847544e+00 2.09807632e-01 -4.11237965e-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 8 8 8 8 7 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 0.025736517 0.004410824 0.014029379 0.002735533 -0.024409371 0.006443322 0.005099659 0.014628458 0.068289755 0.030297389 -0.013502385 -0.067312340 -0.000170303 -0.000978318 0.005984698 0.000052391 0.005383676 -0.001453909 -0.002104604 0.000726977 -0.009607649 0.006111543 0.006827123 0.003939043 0.008621330 -0.004634567 0.003587769 -0.005943758 -0.003546637 0.001460337 -0.012793899 -0.003611450 -0.069851699 0.005876280 0.007842108 -0.001595314 0.002020109 0.007264006 0.014380865 -0.034148044 0.011386925 0.057229510 0.007272173 0.002398670 -0.004224497 0.002742436 0.004069965 0.008853252 0.000312521 -0.001933659 -0.011371886 -0.002539505 -0.001659472 0.010414435 -0.003916429 -0.002113414 -0.009723548 -0.010428299 -0.004846933 0.003541841 -0.008910684 -0.004149010 0.003101593 -0.001245415 0.007069538 0.000254719 -0.002084469 0.005389053 -0.002506159 -0.000817265 0.002125833 -0.008542070 -0.002447734 -0.004089332 0.000160340 0.000417307 0.001833400 0.001256401 0.000074903 -0.006254682 -0.002463752 0.002568976 0.002752568 -0.005572809 -0.002469520 0.001175343 0.001583428 0.003787306 0.001983385 0.001593584 -0.004261241 0.002552084 -0.002078043 0.001773502 -0.003561729 0.003065569 -0.001037921 -0.006675593 -0.007106451 -0.007612947 -0.002273928 -0.005002960 0.000336940 -0.002032499 -0.001709416 0.000251559 0.001570276 -0.002629167 0.002162528 0.001385477 0.002637084 0.001504544 0.000727680 -0.000594555 -0.001058453 -0.000809733 0.003714146 -0.002520748 -0.000958765 -0.002940259 -0.003244207 -0.001461891 0.000765413 0.069851699 0.013939738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -938.654916457406 -938.655020487172 -0.000104029767 -938.655017142990 0.000003344182 -938.655123750170 -0.000106607180 -938.655123613931 0.000000136239 -938.655124131542 -0.000000517611 -938.655124169819 -0.000000038277 -938.655124235580 -0.000000065760 -938.655124237402 -0.000000001823 -938.655124237557 -0.000000000155 -938.655124237619 -0.000000000061 -938.655124237665 -0.000000000047 -938.655124238 12 9.340477610193e+02 -5.308044676359e+03 1.876796128492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 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 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 -18.778293 -18.752181 -18.746329 -18.743348 -14.036566 -10.013046 -10.007459 -9.957004 -9.949769 -9.942764 -9.939844 -9.938310 -9.935281 -9.933514 -9.932716 -9.930791 -9.930625 -9.916145 -9.892508 -9.867232 -0.972374 -0.962404 -0.917842 -0.911239 -0.855503 -0.805831 -0.740826 -0.731689 -0.708805 -0.702908 -0.647627 -0.621809 -0.608612 -0.603837 -0.582679 -0.567871 -0.544519 -0.517973 -0.498626 -0.482931 -0.480890 -0.451989 -0.444048 -0.437867 -0.430657 -0.424918 -0.419686 -0.407968 -0.404953 -0.400937 -0.390805 -0.384466 -0.378314 -0.372624 -0.361055 -0.355192 -0.345529 -0.339904 -0.335265 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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 O O O O N 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 -0.435485 -0.428200 -0.249296 -0.224531 -0.353970 0.321877 -0.267619 -0.403580 -0.747571 -0.813629 0.155199 -0.438269 -0.524330 0.150847 0.306072 -0.353187 -0.367419 -0.242303 -0.227086 -0.223937 0.246238 0.209268 0.221397 0.204089 0.238389 0.257532 0.212473 0.225689 0.264640 0.347680 0.358958 0.233705 0.254398 0.332530 0.248466 0.271181 0.251473 0.268995 0.238885 0.240022 0.240410 0.00000 -10.01305 -10.00746 -9.95700 -9.94977 -9.94276 -9.93984 -9.93831 -9.93528 -9.93351 -9.93272 -9.93079 -9.93062 -9.91615 -9.89251 -9.86723 -0.97237 -0.96240 -0.91784 -0.91124 -0.85550 -0.80583 -0.74083 -0.73169 -0.70880 -0.70291 -0.64763 -0.62181 -0.60861 -0.60384 -0.58268 -0.56787 -0.54452 -0.51797 -0.49863 -0.48293 -0.48089 -0.45199 -0.44405 -0.43787 -0.43066 -0.42492 -0.41969 -0.40797 -0.40495 -0.40094 -0.39080 -0.38447 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13234 0.85947 0.94243 0.92153 1.06280 1.29109 1.08811 0.37149 0.49431 0.29974 1.13237 0.85947 0.94771 0.90858 1.06843 1.03082 1.33219 0.28571 0.33508 0.54081 1.13251 0.85921 0.96790 0.87015 1.23683 1.10819 1.03407 0.44290 0.40167 0.24989 1.13252 0.85917 0.97117 0.88039 1.19326 1.08952 1.08643 0.40267 0.39226 0.24954 1.15915 0.83113 0.82438 0.71387 0.99762 1.09289 1.02503 0.14971 0.34873 0.20596 1.17442 0.81400 0.73125 0.46113 0.85910 0.83264 0.86405 -0.03002 -0.01968 -0.03998 1.17444 0.81396 0.73536 0.62718 0.74675 0.89389 0.90666 0.06417 0.09053 0.17173 1.17442 0.81413 0.73936 0.65389 0.96332 0.70974 0.90504 0.27970 0.06717 0.12271 1.17424 0.81427 0.72285 0.71285 0.89603 0.91840 0.89586 0.18913 0.21833 0.19108 1.17424 0.81427 0.71971 0.73066 0.88294 0.92156 0.90505 0.15797 0.27088 0.23244 1.17454 0.81399 0.78712 0.28635 0.85366 0.78553 0.83895 0.12205 0.13524 0.05441 1.17428 0.81424 0.72824 0.66016 0.83334 0.87035 0.94054 0.06733 0.12946 0.19279 1.17424 0.81412 0.72450 0.65442 0.89053 0.90107 0.89718 0.11840 0.17583 0.16165 1.17467 0.81373 0.79272 0.37180 0.84487 0.74618 0.85537 0.06075 0.13092 0.05760 1.17437 0.81385 0.75318 0.47047 0.86481 0.82361 0.91721 -0.00238 0.13177 -0.23446 1.17440 0.81399 0.75377 0.57402 0.87522 0.80568 0.92512 0.09525 0.19735 0.12325 1.17441 0.81401 0.75655 0.55828 0.86882 0.78391 0.94773 0.10701 0.15521 0.17834 1.17441 0.81411 0.75475 0.53236 0.86875 0.80278 0.93518 0.08030 0.15326 0.12590 1.17441 0.81414 0.75586 0.53196 0.87278 0.80850 0.92435 0.08418 0.19337 0.06536 1.17445 0.81413 0.76072 0.53220 0.88313 0.79714 0.90951 0.17269 0.19799 -0.02393 0.51421 0.25641 0.51664 0.27095 0.51475 0.23705 0.51134 0.29332 0.50768 0.25436 0.50727 0.23349 0.50935 0.25450 0.51035 0.27099 0.51242 0.26502 0.48444 0.16307 0.46664 0.16553 0.51188 0.24959 0.50690 0.23245 0.49186 0.17123 0.50622 0.25160 0.50509 0.23289 0.51766 0.23420 0.50965 0.21193 0.51487 0.24918 0.51471 0.24717 0.51473 0.24678 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 O O O O N 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 -0.463312 -0.441172 -0.303328 -0.256942 -0.348461 0.353098 -0.224659 -0.429487 -0.733040 -0.809714 0.148139 -0.410724 -0.511933 0.151394 0.287572 -0.338056 -0.344252 -0.241784 -0.224922 -0.218039 0.229374 0.212414 0.248207 0.195340 0.237957 0.259246 0.236147 0.218662 0.222555 0.352484 0.367832 0.238530 0.260645 0.336901 0.242185 0.262024 0.248144 0.278421 0.235948 0.238115 0.238490 0.00000 -3.19917214e+00 1.02464857e-01 -1.49982599e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1315 0.2604 -0.3812 8.1446 -127.8898 -124.3255 -119.0774 7.6158 -11.3904 4.0942 -4.1256 -0.5613 4.6869 7.6158 -11.3904 4.0942 -234.5120 56.7224 0.9469 -56.8755 -31.0838 6.3775 -30.4377 4.1937 -16.8004 -2.8156 -7820.0051 -1755.8769 -844.9726 340.6804 64.9960 113.1638 -19.3547 23.2269 -58.7849 -1691.6606 -1342.0199 -461.0737 30.8935 -32.4197 41.7011 0 -938.6551242 5.635E-9 6.35E-5 -3.0672681,-0.4173131,3.4845812,5.662142,-8.4684846,3.0439628 C01 [X(C15H21N1O4)] -3.1991721 0.1024649 -0.1499826 @ 0.000159506 -0.000044189 0.000010727 -0.000127602 0.000032008 0.000043388 -0.000025612 0.000089089 0.000057906 0.000000182 -0.000116299 -0.000002062 0.000205064 -0.000087262 0.000062746 -0.000106585 -0.000111817 -0.000037443 -0.000056433 0.000104556 0.000001439 0.000126406 0.000057689 -0.000062126 -0.000036086 0.000035172 -0.000003352 0.000048536 -0.000075221 0.000031608 -0.000197018 -0.000160010 -0.000145090 -0.000037345 0.000087039 0.000009905 -0.000062132 0.000041165 -0.000017690 -0.000237005 0.000178536 -0.000028638 0.000159604 -0.000012740 -0.000015099 -0.000040901 -0.000028763 -0.000014684 -0.000056006 -0.000070444 0.000046075 0.000032321 0.000032145 -0.000009226 0.000044803 0.000053514 0.000002687 0.000021583 0.000015727 -0.000015478 -0.000010873 -0.000039913 -0.000020264 -0.000003148 -0.000055233 -0.000006453 0.000044019 0.000040564 0.000025414 0.000006456 0.000007319 0.000020341 -0.000009162 -0.000001362 0.000013412 0.000021066 0.000002020 -0.000015472 0.000028864 0.000054898 0.000014826 -0.000024180 0.000032082 -0.000017706 -0.000016014 0.000017957 -0.000024423 -0.000023613 0.000042300 -0.000002732 0.000032828 0.000005060 0.000050722 -0.000003117 -0.000004286 -0.000031755 -0.000028219 -0.000009896 0.000043692 0.000025378 -0.000026966 -0.000040016 0.000105155 -0.000035387 0.000024936 0.000006176 -0.000080665 0.000085717 0.000018605 -0.000003691 0.000013616 0.000001903 0.000022349 -0.000024793 0.000001878 0.000012633 -0.000016738 0.000005675 0.000000435 0.000004309 0.000005044 -0.000000111 -0.000012226 258.16479999999984 AuxInfo=1/0/N:9,10,20,18,19,16,17,13,12,8,15,14,7,11,6,5,2,4,1,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1,20.1/rA:41OOO1O1NCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s6;s3s5s7;s5;s12;s4s13;s14;s15;s15;s16;s17;s18s19;s7;s8;s8;s9;s9;s9;s10;s10;s10;s5;s1;s12;s12;s2;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000268497 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:9,10,20,18,19,16,17,13,12,8,15,14,7,11,6,5,2,4,1,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1,20.1/rA:41OOO1O1NCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s6;s3s5s7;s5;s12;s4s13;s14;s15;s15;s16;s17;s18s19;s7;s8;s8;s9;s9;s9;s10;s10;s10;s5;s1;s12;s12;s2;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2125.inp" -scrdir="/scratch/" chk=000268497-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 000268497 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 (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| 0.000338 0.000106 0.085273 0.027061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.061991e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1558.5456621898 242 564 242 75 75 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 41 41 41 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 0 258.16479999999984 AuxInfo=1/0/N:9,10,20,18,19,16,17,13,12,8,15,14,7,11,6,5,2,4,1,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1,20.1/rA:41OOO1O1NCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s6;s3s5s7;s5;s12;s4s13;s14;s15;s15;s16;s17;s18s19;s7;s8;s8;s9;s9;s9;s10;s10;s10;s5;s1;s12;s12;s2;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.330126 0.000000 2.644002 4.818366 0.000000 6.238404 6.278677 5.035927 0.000000 3.658582 5.145829 2.327007 2.854328 0.000000 2.490167 2.523122 3.472917 4.967713 3.333994 0.000000 1.460204 3.882673 2.444159 4.847974 2.507440 1.575691 0.000000 2.954561 1.473035 3.425701 5.674243 3.989628 1.556357 2.549733 0.000000 2.901769 3.041258 4.739329 6.191291 4.678569 1.550201 2.521894 2.536480 0.000000 3.859938 2.972286 4.208155 3.866957 3.198272 1.550308 2.580091 2.548848 2.528200 0.000000 2.417249 4.462086 1.280008 4.118507 1.369465 2.641363 1.552017 3.102987 3.952489 3.153932 0.000000 4.876290 6.168390 2.862478 2.790058 1.471381 4.690663 3.896057 5.082739 6.106007 4.437023 2.493114 0.000000 5.872028 6.085720 3.783100 2.433122 2.512650 5.148042 4.786043 5.291952 6.649570 4.591610 3.475981 1.542912 0.000000 6.501491 6.210683 4.868212 1.271685 3.056460 5.281997 5.201316 5.650049 6.667725 4.302305 4.214786 2.563173 1.533059 0.000000 7.759701 6.740213 6.104463 2.409523 4.487277 6.282993 6.457976 6.464444 7.638718 5.161062 5.536824 3.955211 2.615468 1.498171 0.000000 8.376733 7.088504 6.458233 3.704109 5.264389 7.003584 7.198997 6.885708 8.432552 6.043089 6.147304 4.539732 3.010930 2.558237 1.422296 0.000000 8.587246 7.307858 7.228532 2.830495 5.399797 6.866636 7.200137 7.203210 8.060479 5.533033 6.495189 5.070508 3.906483 2.510637 1.422795 2.453903 0.000000 9.655413 7.925959 7.797700 4.866335 6.635405 8.123505 8.468638 7.928527 9.493725 7.080759 7.491802 5.949161 4.421670 3.845006 2.457188 1.410814 2.828157 0.000000 9.837325 8.123089 8.444930 4.238224 6.741636 8.005303 8.468474 8.205448 9.164656 6.650738 7.778227 6.361263 5.072127 3.812116 2.456975 2.830077 1.408042 2.452183 0.000000 10.323231 8.409348 8.696783 5.081373 7.274759 8.575761 9.038754 8.535172 9.829324 7.350165 8.216547 6.733437 5.281312 4.334664 2.837057 2.447818 2.446198 1.414760 1.416642 0.000000 2.084806 4.691336 3.238456 4.758077 2.687760 2.184412 1.109232 3.498369 2.710265 2.798623 2.184581 4.118474 5.138616 5.361246 6.683849 7.594421 7.285158 8.870493 8.606034 9.323124 0.000000 3.245865 2.132722 2.790454 5.223957 3.500114 2.206667 2.743557 1.110952 3.505809 2.871516 2.686163 4.351764 4.442550 4.991206 5.788837 6.069768 6.690153 7.153739 7.686541 7.894314 3.773572 0.000000 2.646318 2.048895 3.574551 6.631975 4.637269 2.187974 2.823865 1.101056 2.702358 3.499347 3.515520 5.728459 6.095355 6.606242 7.477885 7.842292 8.271412 8.902975 9.282697 9.572306 3.803248 1.796640 0.000000 3.416240 3.985730 5.276330 6.082963 4.817077 2.205535 2.865707 3.506460 1.106800 2.701131 4.313877 6.279378 6.900312 6.754742 7.766836 8.711209 8.051365 9.776176 9.192929 9.996651 2.602481 4.374148 3.769569 0.000000 3.840596 2.616067 5.516209 6.702550 5.472834 2.184144 3.484845 2.689545 1.104561 2.850055 4.791462 6.846807 7.193520 7.113581 7.912453 8.645423 8.246968 9.589770 9.232421 9.861704 3.765849 3.757703 2.880860 1.795638 0.000000 2.440834 3.542098 4.722261 6.977333 5.098016 2.191231 2.659243 2.857427 1.102883 3.487120 4.145833 6.509094 7.204124 7.409368 8.459897 9.191772 8.985904 10.304112 10.120458 10.732608 2.912495 3.813403 2.584613 1.792266 1.795832 0.000000 4.659491 2.753698 5.195785 4.540651 4.276256 2.189445 3.528168 2.892524 2.671565 1.105319 4.215999 5.446049 5.414051 4.954131 5.564818 6.413938 5.741466 7.286675 6.702960 7.417720 3.731481 3.397549 3.828153 2.836881 2.559666 3.738827 0.000000 4.120838 4.038075 4.583892 3.550987 3.146004 2.207653 2.758257 3.516950 2.864954 1.106964 3.369331 4.421905 4.749987 4.292577 5.265614 6.338843 5.494415 7.404819 6.696013 7.562644 2.525752 3.822896 4.362149 2.599902 3.366214 3.804256 1.770223 0.000000 4.290063 3.177437 3.926173 3.143441 2.764294 2.227237 2.965545 2.748500 3.509778 1.106391 2.970703 3.745581 3.631411 3.344169 4.146546 4.957801 4.658300 6.022713 5.778541 6.379939 3.338161 2.637656 3.804695 3.780267 3.797772 4.375079 1.792235 1.790163 0.000000 4.023589 5.214526 3.244856 2.306505 1.023185 3.262387 2.678329 4.210043 4.467471 2.762269 2.091296 2.129332 2.898942 2.906523 4.317247 5.321717 4.988067 6.630880 6.364800 7.077532 2.541588 3.915533 4.963951 4.406961 5.235199 5.044550 3.797967 2.421756 2.449320 0.000000 1.002842 4.545179 1.984837 6.344749 3.607275 3.041258 1.979874 3.107571 3.730212 4.346454 2.259750 4.599985 5.587727 6.431554 7.676890 8.150998 8.640048 9.446775 9.870351 10.235739 2.776596 3.093913 2.736646 4.341391 4.574879 3.300738 5.195433 4.712971 4.550976 4.204952 0.000000 5.517606 7.104241 3.730175 2.764872 2.100747 5.421871 4.523772 6.014532 6.731359 5.061784 3.263199 1.104817 2.178433 2.810150 4.209051 4.938718 5.171738 6.311403 6.492951 6.981203 4.495559 5.369972 6.658067 6.744005 7.531298 7.144996 6.070887 4.818758 4.454192 2.419751 5.322910 0.000000 4.775350 6.419938 2.409079 3.880866 2.082860 5.046678 4.091152 5.231009 6.459888 5.091412 2.556903 1.102639 2.178037 3.508359 4.778500 5.114271 6.002837 6.511787 7.228248 7.447603 4.462522 4.411893 5.706343 6.749841 7.230212 6.701379 6.119839 5.195375 4.442331 2.981552 4.291908 1.796208 0.000000 4.898642 0.990160 5.045722 5.701802 5.006746 2.790969 4.182255 2.024028 3.508313 2.697613 4.576110 5.930648 5.643294 5.593791 5.973382 6.328348 6.458249 7.090363 7.207200 7.499659 4.912347 2.359537 2.875804 4.286372 3.091347 4.211401 2.342051 3.780865 2.689710 4.981833 5.103423 6.843001 6.306045 0.000000 6.773559 7.062626 4.477805 3.178390 3.452487 6.221394 5.780573 6.279222 7.732257 5.697944 4.377179 2.176147 1.108407 2.167904 2.848359 2.890921 4.188929 4.230833 5.202486 5.221077 6.130646 5.359004 7.032452 7.992219 8.281158 8.247599 6.501494 5.841479 4.722384 3.890804 6.391663 2.519533 2.491041 6.613857 0.000000 5.619057 5.333382 3.492853 3.132270 2.785421 4.790790 4.626565 4.630935 6.334335 4.361550 3.367206 2.183354 1.108253 2.168036 2.905065 2.979070 4.239412 4.324177 5.270679 5.306640 5.195042 3.680747 5.422824 6.749078 6.773162 6.865250 5.103498 4.775314 3.345226 3.292569 5.266553 3.095089 2.505527 4.901696 1.772398 0.000000 8.021542 6.966096 5.888648 4.059367 5.028024 6.903751 6.970235 6.640919 8.401004 6.160245 5.782374 4.163879 2.643911 2.797034 2.191388 1.094977 3.451949 2.167370 3.924988 3.434651 7.470814 5.711037 7.507521 8.776283 8.667085 9.056367 6.638827 6.543476 5.055923 5.295414 7.674972 4.684627 4.524529 6.308733 2.340363 2.431635 0.000000 8.369841 7.334855 7.268443 2.469358 5.234107 6.622220 6.934193 7.184801 7.695085 5.209364 6.382047 5.095535 4.203785 2.677748 2.166615 3.435970 1.095019 3.922899 2.188178 3.448332 6.863126 6.801359 8.254970 7.544662 7.921920 8.650051 5.412308 4.973615 4.489568 4.639736 8.534429 5.068524 6.125097 6.518088 4.635025 4.664368 4.345045 0.000000 10.251576 8.412036 8.272978 5.836024 7.355801 8.808738 9.150502 8.450832 10.206719 7.873910 8.114595 6.592926 5.052762 4.730595 3.448973 2.175487 3.923339 1.095186 3.444443 2.179350 9.639601 7.613757 9.368627 10.572819 10.273031 10.969487 8.073739 8.287181 6.798435 7.461688 9.960784 7.016384 7.014252 7.608021 4.728414 4.826405 2.492127 5.018072 0.000000 10.555197 8.740985 9.333002 4.891219 7.526078 8.616294 9.151587 8.908938 9.660322 7.179842 8.580335 7.243736 6.040519 4.683697 3.449080 3.925307 2.173823 3.444158 1.095233 2.181034 9.205938 8.486281 10.002514 9.601885 9.676924 10.663651 7.122460 7.139615 6.413129 7.039770 10.665603 7.304594 8.164949 7.802126 6.214080 6.277646 5.020205 2.526604 4.348665 0.000000 11.348077 9.208151 9.734350 6.153069 8.360158 9.539880 10.072377 9.442002 10.756561 8.301344 9.276428 7.817582 6.350525 5.430252 3.932698 3.439712 3.438547 2.179419 2.182012 1.095641 10.370433 8.817728 10.475035 10.933500 10.721175 11.676626 8.283923 8.537266 7.354747 8.157693 11.259564 8.063834 8.507359 8.276126 6.241797 6.331080 4.336333 4.356861 2.509108 2.512321 0.000000 C15H21NO4 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 0 258.16479999999984 AuxInfo=1/0/N:9,10,20,18,19,16,17,13,12,8,15,14,7,11,6,5,2,4,1,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1,20.1/rA:41OOO1O1NCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s6;s3s5s7;s5;s12;s4s13;s14;s15;s15;s16;s17;s18s19;s7;s8;s8;s9;s9;s9;s10;s10;s10;s5;s1;s12;s12;s2;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5613738 0.1561727 0.1408547 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= 13203 NPrTT= 66913 LenC2= 11428 LenP2D= 36010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.01D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 232 233 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.220224490766 -938.355010219262 -0.134785728495 -938.470855834882 -0.115845615620 -937.270537540866 1.200318294016 -938.495145106989 -1.224607566123 -938.592607692627 -0.097462585638 -938.600090653457 -0.007482960830 -938.648758910042 -0.048668256585 -938.654505845281 -0.005746935239 -938.654933585807 -0.000427740526 -938.654939991728 -0.000006405921 -938.654944094539 -0.000004102811 -938.655045925443 -0.000101830904 -938.655046044183 -0.000000118740 -938.655046100746 -0.000000056563 -938.655046271408 -0.000000170662 -938.655046288131 -0.000000016723 -938.655046288620 -0.000000000489 -938.655046288702 -0.000000000081 -938.655046288719 -0.000000000018 -938.655046288701 0.000000000018 -938.655046289 21 9.340481735268e+02 -5.308045001699e+03 1.876796119694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469305. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.30D+02 8.49D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.00D+02 2.21D+00. 123 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 2.16D-01 4.39D-02. 123 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 8.71D-05 9.06D-04. 73 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.16D-08 1.28D-05. 3 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.81D-12 9.04D-08. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 7.94D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 571 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.098 27.502 154.732 9.555 -13.170 163.119 350.775 66.736 254.918 24.057 -33.808 353.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3569.900S Thu Mar 1 11:58:18 2018 -18.77829 -18.75217 -18.74633 -18.74335 -14.03657 -10.01304 -10.00746 -9.95699 -9.94977 -9.94277 -9.93985 -9.93831 -9.93528 -9.93352 -9.93272 -9.93079 -9.93061 -9.91614 -9.89250 -9.86724 -0.97237 -0.96240 -0.91783 -0.91124 -0.85550 -0.80584 -0.74082 -0.73169 -0.70880 -0.70291 -0.64762 -0.62181 -0.60861 -0.60384 -0.58268 -0.56787 -0.54452 -0.51798 -0.49863 -0.48293 -0.48089 -0.45199 -0.44405 -0.43787 -0.43066 -0.42492 -0.41969 -0.40796 -0.40495 -0.40094 -0.39080 -0.38446 -0.37832 -0.37263 -0.36105 -0.35519 -0.34553 -0.33991 -0.33527 -0.33348 -0.33111 -0.32709 -0.32437 -0.30353 -0.29996 -0.29632 -0.26933 -0.26460 -0.25712 -0.25401 -0.23399 -0.22640 -0.22343 -0.21198 -0.20269 -0.11855 -0.06522 -0.03611 -0.02830 0.03539 0.05468 0.06462 0.06794 0.08060 0.08239 0.09434 0.10511 0.10700 0.11078 0.11134 0.11958 0.12172 0.12932 0.13643 0.14142 0.14218 0.14774 0.14983 0.15388 0.15887 0.16533 0.17336 0.17749 0.18358 0.18773 0.19143 0.19411 0.19801 0.20296 0.21155 0.21254 0.22421 0.22917 0.23292 0.24535 0.25112 0.25522 0.26373 0.27364 0.28478 0.29055 0.29671 0.30257 0.31014 0.31504 0.32145 0.32570 0.32838 0.33608 0.33949 0.34361 0.34631 0.35593 0.36366 0.37190 0.37636 0.38019 0.38183 0.38403 0.39496 0.39769 0.40355 0.40686 0.41278 0.41877 0.42976 0.44354 0.44840 0.45532 0.47051 0.48036 0.48560 0.49883 0.50588 0.51621 0.53680 0.54260 0.56512 0.56809 0.58060 0.59082 0.59955 0.61151 0.61644 0.64043 0.64595 0.66718 0.67652 0.68337 0.70297 0.73380 0.75104 0.77507 0.78221 0.81375 0.82290 0.83256 0.83821 0.85118 0.86583 0.87323 0.88891 0.89366 0.91138 0.91879 0.93171 0.94286 0.95075 0.95891 0.98286 0.99618 0.99826 1.01917 1.02713 1.04931 1.05766 1.06136 1.08000 1.09835 1.12115 1.12383 1.13083 1.14283 1.15345 1.16479 1.17678 1.19316 1.20048 1.23638 1.26786 1.28065 1.28665 1.29115 1.33628 1.34991 1.41295 1.46684 1.49531 1.66444 1.69165 1.71634 1.73407 22.27705 22.41156 22.47588 22.52612 22.53350 22.54143 22.57791 22.61594 22.63222 22.63955 22.65496 22.65736 22.66960 22.68362 22.74908 31.49490 41.49474 41.53302 41.54253 41.56138 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 O O O O N 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 -0.463377 -0.441184 -0.303306 -0.256985 -0.348275 0.353458 -0.224627 -0.429341 -0.733095 -0.809875 0.147989 -0.410784 -0.511933 0.151569 0.287388 -0.337967 -0.344221 -0.241794 -0.224902 -0.218050 0.229320 0.212354 0.248122 0.195329 0.237952 0.259240 0.236138 0.218687 0.222548 0.352435 0.367827 0.238556 0.260664 0.336863 0.242171 0.262007 0.248140 0.278395 0.235969 0.238094 0.238499 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 O O O O N C C C C C C C C C C C C C C C -0.095550 -0.104322 -0.303306 -0.256985 0.004161 0.353458 0.004692 0.031135 -0.040574 -0.132502 0.147989 0.088437 -0.007755 0.151569 0.287388 -0.089827 -0.065825 -0.005824 0.013192 0.020449 0.00000 3.19748475e+00 -5.03472071e-02 -2.03839213e-01 2.22098386e+02 2.75017142e+01 1.54731564e+02 9.55468356e+00 -1.31703225e+01 1.63119324e+02 -26.8442 -10.6331 -2.1196 -0.0005 0.0004 0.0009 4.6730 18.6314 33.4680 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.1046 18.0159 33.4115 34.9703 62.0828 81.2452 94.2034 111.9653 134.6145 154.3093 171.2630 182.6624 227.5672 233.8152 240.5548 263.5995 278.6798 300.0209 311.6699 322.3434 334.3191 358.3256 384.6133 397.6425 399.5201 412.8982 432.5032 466.2643 485.2953 534.1996 565.2489 574.6674 613.3953 635.8435 655.8622 688.1881 695.7108 711.7608 749.4157 759.0979 773.8320 852.5179 859.4507 875.1397 904.0626 923.2860 940.7963 946.5453 965.0171 971.3065 980.1429 989.7473 993.3125 994.7010 1007.0738 1011.9865 1021.3149 1027.3327 1046.6311 1087.1890 1101.3634 1105.7735 1175.2112 1177.7483 1185.9386 1190.7640 1194.3526 1208.1763 1227.3673 1239.2504 1256.9583 1279.1287 1313.2156 1315.4416 1331.0020 1342.9001 1358.3505 1368.5126 1370.1673 1378.4350 1389.1479 1391.1971 1423.2910 1436.8430 1448.3784 1464.3638 1466.9070 1469.6984 1480.3057 1485.0016 1493.7408 1495.6791 1561.2053 1595.0456 1597.5161 1610.7568 2958.5059 2967.8826 2977.5815 2981.4788 2982.1956 3017.9079 3039.2681 3058.0664 3066.6734 3074.7740 3093.6251 3095.9944 3102.7368 3132.6981 3141.5103 3152.1282 3161.4299 3172.0803 3370.0828 3534.0580 3564.3245 4.5656 5.2329 4.1844 5.1686 4.8218 6.2192 3.3938 3.5884 4.7841 5.0741 4.4119 4.0522 3.3494 1.5579 1.7176 1.2312 3.1523 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