Gaussian 09 GINC-KIMIK2026 CBGUSER 000250446 EM64L-G09RevD.01 10-Feb-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 238.1799999999999 0 1 AuxInfo=1/0/N:10,11,17,7,8,19,18,6,16,15,9,5,14,13,12,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:44O1NNNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s3s6;s7;s8;s1s3s4;s4;s13;s13;s14;s14;s15;s16s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s4;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5358.inp" -scrdir="/scratch/" chk=000250446.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 000250446 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 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 R44 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 17 18 18 19 12 5 7 8 9 12 36 12 13 37 6 20 21 9 22 23 10 24 25 11 26 27 28 29 30 31 32 33 34 35 14 15 16 17 18 38 19 39 40 41 42 19 43 44 1.2203 1.499 1.5015 1.5013 1.4893 1.4184 1.0182 1.4223 1.4338 1.0209 1.5409 1.1184 1.1093 1.5365 1.1044 1.1096 1.5301 1.1115 1.1125 1.5279 1.1114 1.1132 1.1198 1.112 1.0938 1.0962 1.0985 1.0932 1.1038 1.0965 1.4217 1.4046 1.3997 1.4962 1.3956 1.0958 1.3979 1.0896 1.0997 1.099 1.0987 1.396 1.0894 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 5 5 7 9 9 12 12 12 13 2 2 2 6 6 20 5 5 5 9 9 22 2 2 2 10 10 24 2 2 2 11 11 26 3 3 3 6 6 28 7 7 7 30 30 31 8 8 8 33 33 34 1 1 3 4 4 14 13 13 16 13 13 18 14 14 19 14 14 14 40 40 41 15 15 19 16 16 18 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 8 8 12 36 36 13 37 37 6 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 6 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 4 4 14 15 15 16 17 17 18 38 38 19 39 39 40 41 42 41 42 42 19 43 43 18 44 44 111.0144 111.8175 111.4403 118.1644 114.0806 118.7238 124.728 118.3374 115.5512 108.8814 109.6624 113.0709 109.0483 109.9876 106.1048 111.7331 109.6121 109.5124 111.246 108.7257 105.8255 109.9168 112.8125 108.4315 110.0739 108.9591 106.516 110.0484 112.6237 108.1733 110.1411 109.1218 106.6045 113.5822 109.0208 106.6909 109.9027 110.7662 106.5969 111.175 111.8731 110.7489 108.0231 108.1489 106.6796 111.2793 111.9805 111.1784 107.5733 108.2035 106.3947 122.8471 123.7017 113.4108 118.5585 121.3702 120.0417 118.6043 122.0575 119.3382 120.0407 120.2746 119.6822 121.2016 119.4653 119.3329 111.9608 111.7106 111.6381 106.183 106.3188 108.7231 120.3883 119.4464 120.1653 119.7213 119.9876 120.291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 12 12 12 36 36 36 9 9 36 36 13 13 37 37 12 12 37 37 2 2 2 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 4 4 15 15 4 4 14 14 13 13 17 17 13 13 13 16 16 16 13 13 38 38 14 14 39 39 15 15 43 43 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 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 20 21 6 20 21 10 24 25 10 24 25 11 26 27 11 26 27 6 28 29 6 28 29 1 4 1 4 1 3 1 3 14 15 14 15 9 22 23 9 22 23 9 22 23 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 17 16 17 18 38 18 38 19 39 19 39 40 41 42 40 41 42 19 43 19 43 18 44 18 44 16 44 16 44 -89.2172 151.5416 33.3533 145.6431 26.4018 -91.7864 159.3905 -77.3489 40.3782 -75.2581 48.0025 165.7296 -73.568 49.7431 167.3009 161.5284 -75.1606 42.3972 82.7209 -40.1931 -154.9511 -64.0384 173.0476 58.2896 11.9468 -170.2885 157.1494 -25.0859 4.1692 -173.5735 170.1145 -7.6282 166.5697 -15.4084 0.2744 178.2963 -79.7262 156.483 40.7988 39.8974 -83.8934 160.4224 155.8646 32.0737 -83.6104 -95.2823 27.1457 144.673 27.583 150.011 -92.4617 143.7343 -93.8377 23.6896 -171.08 68.0525 -50.8174 64.0679 -56.7995 -175.6695 -52.3918 -173.2592 67.8708 -178.1552 61.4061 -57.4628 57.0942 -63.3445 177.7866 -59.6053 179.956 61.0871 177.5092 -2.5286 -0.5397 179.4224 -177.6357 2.9528 0.3573 -179.0542 0.3355 -179.8317 -179.6277 0.2052 -176.8363 -57.8888 64.0928 3.1256 122.0731 -115.9454 0.0404 -179.9086 179.4555 -0.4936 0.0552 179.9002 -179.7778 0.0672 -0.2482 179.9073 179.7005 -0.144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 264 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11553 LenP2D= 36038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.34D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00179 0.00251 0.00386 0.00393 0.00457 0.00565 0.00586 0.00958 0.00983 0.01054 0.01130 0.01249 0.01455 0.01490 0.01752 0.01904 0.02083 0.02100 0.02106 0.02129 0.02132 0.02145 0.02278 0.03537 0.04149 0.04579 0.04684 0.04816 0.05286 0.05351 0.05375 0.05414 0.05478 0.05505 0.05592 0.05660 0.05807 0.06741 0.06994 0.07261 0.08324 0.09207 0.09332 0.09374 0.09548 0.12411 0.12650 0.12899 0.12939 0.13015 0.15556 0.15664 0.15972 0.15989 0.15994 0.16000 0.16001 0.16002 0.16002 0.16010 0.16022 0.16048 0.16128 0.16142 0.16606 0.18999 0.19546 0.21796 0.21964 0.22323 0.22484 0.22566 0.23172 0.23422 0.23860 0.24571 0.24990 0.25161 0.26522 0.28634 0.29358 0.29654 0.29959 0.30840 0.31765 0.31814 0.32084 0.32279 0.32365 0.32445 0.32536 0.32668 0.32705 0.32896 0.33171 0.33231 0.33264 0.33357 0.33697 0.33733 0.33766 0.33811 0.33853 0.34085 0.34184 0.34329 0.34497 0.34794 0.34874 0.34962 0.35306 0.37118 0.40362 0.41104 0.41870 0.42027 0.44099 0.44280 0.44667 0.45634 0.46168 0.47511 0.51110 0.61222 0.81871 RFO step: Lambda=-8.39958640D-08. 1 2 3 0.00225203 0.00000276 0.00000000 0.00000117 0.00000023 0.00000023 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 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D102 2.39684 2.81253 2.81323 2.82194 2.78642 2.63766 1.93061 2.66276 2.69017 1.92928 2.92458 2.08904 2.11604 2.92642 2.09772 2.09183 2.91170 2.11767 2.09090 2.91012 2.11465 2.08974 2.08485 2.09346 2.09093 2.08810 2.08638 2.09228 2.08502 2.08735 2.70792 2.68409 2.67102 2.87404 2.66550 2.06211 2.67070 2.07290 2.08327 2.09732 2.09704 2.66869 2.07088 2.06955 1.95671 1.96560 1.96492 2.14821 2.04198 2.09286 2.23897 2.03882 2.00539 1.95536 1.89044 1.94093 1.89672 1.91629 1.86096 1.96829 1.91905 1.90780 1.90894 1.89722 1.85922 1.97042 1.94287 1.88524 1.91685 1.89216 1.85145 1.97081 1.93285 1.88319 1.92048 1.89992 1.85207 1.96931 1.87672 1.89624 1.91040 1.92507 1.88361 1.93011 1.95185 1.92115 1.87927 1.89968 1.88010 1.92518 1.96114 1.92052 1.89080 1.89439 1.86978 2.14110 2.16966 1.97242 2.04471 2.14046 2.09801 2.06757 2.11498 2.10063 2.09062 2.07589 2.11667 2.12361 2.07009 2.08949 1.92963 1.95985 1.95958 1.86346 1.86454 1.88158 2.10821 2.07768 2.09729 2.07835 2.09856 2.10628 -1.38786 2.80347 0.76400 2.65792 0.56607 -1.47340 2.71391 -1.40402 0.62191 -1.33152 0.83374 2.85967 -1.44911 0.71352 2.73352 2.60098 -1.51957 0.50043 1.94447 -0.16386 -2.19827 -1.17912 2.99573 0.96132 -0.03724 3.10555 3.08585 -0.05455 -0.03706 3.10332 3.09946 -0.04335 -3.11712 0.02438 0.02946 -3.11222 -1.39510 2.75256 0.71741 0.69309 -1.44244 2.80560 2.72241 0.58688 -1.44827 -1.43528 0.65373 2.72366 0.70591 2.79492 -1.41833 2.72938 -1.46479 0.60514 -3.12174 1.06721 -1.02202 0.98196 -1.11228 3.08167 -1.03373 -3.12797 1.06598 3.08473 0.97299 -1.10886 0.91531 -1.19643 3.00490 -1.10750 3.06395 0.98209 3.14028 -0.00140 -0.00123 3.14028 -3.13914 0.00529 0.00237 -3.13639 -0.00062 -3.14143 3.14106 0.00025 3.14030 -1.06370 1.05991 -0.00138 2.07781 -2.08177 -0.00168 -3.14136 3.13701 -0.00267 0.00131 -3.14129 -3.14107 -0.00049 -0.00015 -3.14072 3.13952 -0.00106 0.00005 -0.00004 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00002 -0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00007 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00017 0.00015 -0.00002 0.00000 -0.00002 -0.00093 -0.00092 -0.00095 -0.00067 -0.00066 -0.00069 0.00037 0.00037 0.00032 0.00007 0.00007 0.00002 0.00039 0.00063 0.00057 0.00068 0.00092 0.00086 -0.00019 -0.00008 -0.00049 -0.00037 0.00035 0.00023 -0.00040 -0.00051 -0.00087 -0.00107 -0.00014 -0.00034 0.00002 -0.00016 -0.00015 -0.00008 -0.00026 -0.00025 0.00000 -0.00018 -0.00017 0.00040 0.00013 0.00018 0.00052 0.00025 0.00030 0.00058 0.00031 0.00036 0.00001 -0.00003 0.00012 0.00010 0.00007 0.00021 -0.00009 -0.00012 0.00002 -0.00005 -0.00009 -0.00006 -0.00001 -0.00005 -0.00002 -0.00010 -0.00014 -0.00011 -0.00024 -0.00012 -0.00004 0.00008 0.00018 0.00035 -0.00003 0.00014 0.00008 0.00002 -0.00004 -0.00010 0.00046 0.00047 0.00046 0.00058 0.00059 0.00058 0.00007 0.00006 -0.00011 -0.00011 -0.00004 -0.00009 0.00002 -0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00000 -0.00008 0.00001 -0.00007 -0.00005 -0.00006 0.00000 0.00002 -0.00004 0.00000 0.00006 0.00003 0.00000 -0.00002 -0.00003 0.00000 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0.00028 -0.00027 -0.00019 -0.00025 -0.00041 -0.00033 -0.00039 0.00217 0.00208 0.00203 0.00208 0.00200 0.00194 -0.00040 -0.00030 -0.00031 -0.00021 -0.00028 -0.00038 -0.00083 -0.00093 -0.00099 -0.00100 -0.00045 -0.00046 0.00059 0.00060 0.00069 0.00055 0.00055 0.00064 0.00043 0.00043 0.00052 0.00042 0.00056 0.00055 0.00044 0.00058 0.00056 0.00036 0.00050 0.00048 -0.00043 -0.00046 -0.00036 -0.00017 -0.00020 -0.00009 -0.00027 -0.00030 -0.00020 -0.00004 -0.00011 -0.00004 -0.00010 -0.00017 -0.00011 -0.00016 -0.00023 -0.00017 -0.00014 -0.00011 -0.00013 -0.00010 0.00014 0.00024 0.00013 0.00023 0.00001 0.00000 -0.00002 -0.00003 0.00091 0.00091 0.00089 0.00094 0.00094 0.00092 -0.00001 -0.00007 -0.00012 -0.00017 0.00010 0.00003 0.00011 0.00004 -0.00010 -0.00003 -0.00004 0.00003 0.00003 -0.00015 0.00009 0.00005 -0.00009 -0.00002 0.00003 0.00004 -0.00008 -0.00001 0.00005 0.00000 -0.00001 -0.00006 0.00002 -0.00001 0.00000 -0.00010 -0.00002 -0.00011 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 0.00043 0.00009 -0.00027 0.00003 0.00005 -0.00008 -0.00005 -0.00001 0.00005 0.00002 -0.00014 0.00014 0.00003 -0.00001 -0.00004 -0.00001 0.00005 -0.00008 0.00011 -0.00001 -0.00006 -0.00036 -0.00012 0.00008 0.00007 0.00027 0.00009 0.00007 -0.00004 -0.00024 0.00004 0.00012 0.00005 -0.00007 -0.00003 0.00012 -0.00007 0.00000 0.00006 0.00019 -0.00021 -0.00010 0.00006 0.00010 -0.00004 -0.00010 0.00012 0.00013 0.00008 -0.00003 -0.00021 -0.00002 -0.00002 0.00004 0.00007 -0.00005 -0.00002 0.00001 0.00003 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00006 -0.00005 0.00001 0.00007 -0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00014 -0.00010 -0.00004 -0.00022 -0.00017 -0.00011 -0.00050 -0.00076 -0.00067 -0.00024 -0.00050 -0.00041 0.00010 0.00018 0.00007 -0.00034 -0.00026 -0.00037 0.00256 0.00272 0.00260 0.00276 0.00292 0.00280 -0.00059 -0.00038 -0.00079 -0.00058 0.00007 -0.00015 -0.00123 -0.00144 -0.00186 -0.00208 -0.00059 -0.00080 0.00061 0.00044 0.00053 0.00046 0.00029 0.00039 0.00042 0.00025 0.00035 0.00082 0.00069 0.00072 0.00096 0.00082 0.00086 0.00094 0.00081 0.00084 -0.00042 -0.00049 -0.00024 -0.00006 -0.00013 0.00012 -0.00036 -0.00043 -0.00018 -0.00008 -0.00020 -0.00010 -0.00011 -0.00023 -0.00013 -0.00026 -0.00037 -0.00028 -0.00038 -0.00023 -0.00017 -0.00002 0.00032 0.00059 0.00009 0.00037 0.00009 0.00002 -0.00005 -0.00012 0.00137 0.00138 0.00135 0.00152 0.00153 0.00150 0.00005 -0.00001 -0.00022 -0.00029 0.00005 -0.00006 0.00012 0.00001 -0.00013 -0.00002 -0.00006 0.00005 2.39686 2.81238 2.81332 2.82200 2.78633 2.63764 1.93064 2.66280 2.69008 1.92927 2.92463 2.08903 2.11603 2.92636 2.09775 2.09182 2.91170 2.11757 2.09088 2.91002 2.11468 2.08973 2.08485 2.09345 2.09094 2.08814 2.08638 2.09230 2.08502 2.08737 2.70795 2.68411 2.67103 2.87408 2.66550 2.06212 2.67072 2.07292 2.08327 2.09733 2.09707 2.66871 2.07088 2.06955 1.95714 1.96569 1.96465 2.14824 2.04203 2.09278 2.23893 2.03881 2.00544 1.95538 1.89030 1.94107 1.89674 1.91628 1.86092 1.96829 1.91910 1.90772 1.90905 1.89721 1.85916 1.97006 1.94276 1.88532 1.91692 1.89243 1.85154 1.97088 1.93281 1.88295 1.92052 1.90004 1.85212 1.96924 1.87669 1.89636 1.91033 1.92507 1.88368 1.93030 1.95164 1.92105 1.87933 1.89978 1.88006 1.92508 1.96127 1.92065 1.89089 1.89435 1.86957 2.14108 2.16964 1.97246 2.04478 2.14041 2.09800 2.06759 2.11501 2.10058 2.09062 2.07587 2.11669 2.12361 2.07007 2.08950 1.92957 1.95991 1.95953 1.86347 1.86461 1.88155 2.10823 2.07764 2.09731 2.07833 2.09855 2.10631 -1.38801 2.80337 0.76396 2.65771 0.56590 -1.47351 2.71341 -1.40478 0.62124 -1.33175 0.83324 2.85927 -1.44901 0.71370 2.73360 2.60064 -1.51983 0.50006 1.94703 -0.16115 -2.19567 -1.17636 2.99865 0.96412 -0.03783 3.10517 3.08506 -0.05513 -0.03699 3.10317 3.09823 -0.04479 -3.11899 0.02230 0.02887 -3.11302 -1.39449 2.75300 0.71794 0.69355 -1.44215 2.80598 2.72283 0.58713 -1.44792 -1.43446 0.65442 2.72438 0.70687 2.79575 -1.41748 2.73032 -1.46399 0.60598 -3.12216 1.06672 -1.02226 0.98190 -1.11241 3.08179 -1.03409 -3.12839 1.06580 3.08465 0.97280 -1.10897 0.91520 -1.19666 3.00477 -1.10775 3.06358 0.98181 3.13990 -0.00163 -0.00140 3.14026 -3.13882 0.00588 0.00246 -3.13602 -0.00053 -3.14141 3.14101 0.00012 -3.14152 -1.06232 1.06126 0.00014 2.07934 -2.08027 -0.00162 -3.14137 3.13679 -0.00296 0.00136 -3.14135 -3.14095 -0.00048 -0.00028 -3.14074 3.13945 -0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.008848 0.002251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.839789e-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 R44 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 17 18 18 19 12 5 7 8 9 12 36 12 13 37 6 20 21 9 22 23 10 24 25 11 26 27 28 29 30 31 32 33 34 35 14 15 16 17 18 38 19 39 40 41 42 19 43 44 1.2684 1.4883 1.4887 1.4933 1.4745 1.3958 1.0216 1.4091 1.4236 1.0209 1.5476 1.1055 1.1198 1.5486 1.1101 1.1069 1.5408 1.1206 1.1065 1.54 1.119 1.1058 1.1033 1.1078 1.1065 1.105 1.1041 1.1072 1.1033 1.1046 1.433 1.4204 1.4134 1.5209 1.4105 1.0912 1.4133 1.0969 1.1024 1.1099 1.1097 1.4122 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 5 5 7 9 9 12 12 12 13 2 2 2 6 6 20 5 5 5 9 9 22 2 2 2 10 10 24 2 2 2 11 11 26 3 3 3 6 6 28 7 7 7 30 30 31 8 8 8 33 33 34 1 1 3 4 4 14 13 13 16 13 13 18 14 14 19 14 14 14 40 40 41 15 15 19 16 16 18 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 8 8 12 36 36 13 37 37 6 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 6 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 4 4 14 15 15 16 17 17 18 38 38 19 39 39 40 41 42 41 42 42 19 43 43 18 44 44 112.1114 112.6207 112.5818 123.0832 116.9966 119.9122 128.2836 116.8156 114.9002 112.0337 108.3145 111.2069 108.674 109.7953 106.6253 112.7748 109.9532 109.3089 109.3744 108.7029 106.5254 112.8967 111.3183 108.0162 109.8273 108.413 106.0804 112.919 110.7441 107.8991 110.0353 108.8575 106.116 112.8333 107.5282 108.6468 109.458 110.2982 107.9231 110.5869 111.8329 110.0736 107.6744 108.8438 107.7217 110.3048 112.3653 110.0378 108.3351 108.5404 107.1307 122.6762 124.3124 113.0113 117.1533 122.6394 120.2073 118.4632 121.1795 120.3573 119.7837 118.9396 121.2765 121.6738 118.6072 119.719 110.5599 112.2912 112.2757 106.7682 106.8302 107.8063 120.7914 119.0425 120.166 119.0806 120.2384 120.681 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 12 12 12 36 36 36 9 9 36 36 13 13 37 37 12 12 37 37 2 2 2 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 4 4 15 15 4 4 14 14 13 13 17 17 13 13 13 16 16 16 13 13 38 38 14 14 39 39 15 15 43 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 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 20 21 6 20 21 10 24 25 10 24 25 11 26 27 11 26 27 6 28 29 6 28 29 1 4 1 4 1 3 1 3 14 15 14 15 9 22 23 9 22 23 9 22 23 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 17 16 17 18 38 18 38 19 39 19 39 40 41 42 40 41 42 19 43 19 43 18 44 18 44 16 44 16 -79.5186 160.6269 43.7741 152.2877 32.4332 -84.4196 155.4953 -80.4445 35.6328 -76.2904 47.7698 163.8471 -83.0278 40.8819 156.6194 149.0253 -87.0649 28.6726 111.4098 -9.3887 -125.9518 -67.5588 171.6428 55.0796 -2.1336 177.9349 176.8061 -3.1254 -2.1232 177.807 177.586 -2.4838 -178.5981 1.397 1.6881 -178.3168 -79.9332 157.7099 41.1046 39.7109 -82.646 160.7488 155.9823 33.6255 -82.9798 -82.2355 37.4559 156.0542 40.4458 160.1372 -81.2645 156.3821 -83.9265 34.6718 -178.8623 61.1467 -58.5577 56.2622 -63.7287 176.5668 -59.2283 -179.2192 61.0764 176.7421 55.7485 -63.5331 52.4433 -68.5503 172.1681 -63.4549 175.5514 56.2698 179.9248 -0.0801 -0.0705 179.9247 -179.8592 0.3034 0.1357 -179.7017 -0.0354 -179.9907 179.9694 0.0141 -180.0743 -60.9453 60.7285 -0.0792 119.0497 -119.2764 -0.096 -179.9867 179.7375 -0.1532 0.0751 -179.9829 -179.9701 -0.0281 -0.0084 -179.9502 179.881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 238.1799999999999 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4.591050 5.776341 9.406406 8.249580 8.122859 4.749321 3.609115 4.924482 4.794741 3.729080 0.000000 6.425371 10.211537 6.907761 4.599740 9.213511 9.149894 11.594495 10.152441 8.336860 12.648012 9.312053 5.929818 3.437086 2.164672 3.918206 1.096931 2.729742 3.430763 2.176621 8.248372 9.623334 8.930640 10.200664 11.983368 11.659990 9.965578 11.201220 8.498728 8.872390 13.639599 12.784678 12.466820 9.468954 8.243467 9.790439 6.781890 4.626943 5.009287 0.000000 6.256133 9.664236 5.905836 3.957176 8.470335 8.102634 10.911033 9.934981 7.378000 12.050774 9.349724 5.354100 3.481581 2.169339 4.642906 2.629068 1.102419 4.853590 4.041266 7.678364 8.801904 7.667150 9.096385 11.344595 10.759498 9.778778 11.031681 7.825260 7.761389 12.953851 12.385528 11.828499 9.751417 8.251438 9.813063 5.460872 3.465800 5.603841 2.345525 0.000000 5.189744 8.606666 4.545198 2.884076 7.467829 6.876953 9.823279 9.047305 5.980555 10.862288 8.463755 4.165905 2.921853 2.196676 4.259033 3.288441 1.109856 4.896181 4.519939 6.781817 7.938800 6.511274 7.794220 10.389784 9.609918 9.062452 10.125709 6.465073 6.217039 11.757822 11.260475 10.525554 9.017732 7.374316 8.784220 4.068727 2.218661 5.011758 3.499025 1.775692 0.000000 5.180356 8.122889 4.513343 2.879881 6.848019 6.496314 9.302832 8.481798 5.958529 10.514174 8.081371 4.150046 2.920119 2.196371 4.258431 3.289476 1.109708 4.895991 4.520358 6.113527 7.103571 5.991179 7.504979 9.696299 9.110645 8.288024 9.586777 6.504292 6.430438 11.374158 10.901143 10.355746 8.567940 7.009226 8.610258 4.008365 2.234631 5.012340 3.500880 1.776287 1.793457 0.000000 4.678918 8.397486 6.531056 4.656086 7.974541 8.389050 9.880829 7.832826 7.506979 10.606792 6.585549 5.139184 3.436828 3.937846 2.165931 3.432928 5.458673 1.095860 2.179586 6.912319 8.612982 8.683035 9.363590 10.264588 10.328606 7.791643 8.672028 7.094215 8.248215 11.692448 10.398002 10.466424 6.385292 5.739343 6.949395 7.042186 5.488122 2.509173 4.342180 5.929558 5.971592 5.971825 0.000000 6.356317 10.219127 7.627617 5.356746 9.508845 9.742007 11.683385 9.826382 8.879260 12.580876 8.743748 6.357144 3.934198 3.456322 3.448260 2.180738 4.726608 2.184499 1.095159 8.443817 10.015550 9.778915 10.786766 12.037673 11.977808 9.661397 10.764563 8.729593 9.540221 13.637573 12.500833 12.438569 8.638981 7.790136 9.188713 7.830541 5.832445 4.358706 2.508604 4.714582 5.412619 5.413474 2.521708 0.000000 0.8066864 0.1402857 0.1255897 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= 229 229 229 229 230 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11481 LenP2D= 35691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.85D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -824.499674712191 -824.499359010337 0.000315701854 -824.821154556576 -0.321795546239 -824.737095776904 0.084058779672 -824.932184173573 -0.195088396670 -824.966167016629 -0.033982843055 -824.967002490456 -0.000835473827 -824.967157265274 -0.000154774818 -824.967168451856 -0.000011186582 -824.967116997854 0.000051454002 -824.967116665430 0.000000332424 -824.967117503160 -0.000000837731 -824.967117585910 -0.000000082750 -824.967117622148 -0.000000036237 -824.967117625146 -0.000000002999 -824.967117625174 -0.000000000028 -824.967117625227 -0.000000000053 -824.967117625 17 8.212189567675e+02 -4.789169279770e+03 1.708425815028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.89586636e-02 -1.53937487e+00 4.19437922e-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 43 44 8 7 7 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 1 1 1 1 0.016705167 0.057728471 -0.003336010 -0.000231775 0.007255141 0.016008879 0.001249997 0.015020064 0.006047982 -0.000405823 0.005089715 -0.004158239 -0.005008849 0.004129250 -0.003963375 0.005619499 -0.001128271 0.002770574 -0.004585992 -0.006561447 -0.009364367 0.006389035 -0.003162639 -0.008435099 -0.003087339 -0.002223681 -0.014817291 0.002378009 -0.000646443 -0.001977811 -0.007747663 -0.001803953 0.001246669 -0.018966447 -0.069002699 -0.001725156 0.009999719 -0.010582906 -0.000972316 -0.000445321 -0.000565838 -0.000245918 0.013257209 0.011259913 0.000858432 -0.004793272 0.000280730 0.000727101 -0.001836678 -0.008040410 -0.001882487 0.000203896 0.007433183 0.001161612 -0.009928841 0.006900784 0.003593298 0.009769822 -0.004805645 0.000015521 0.004576186 0.001470762 0.003687563 -0.003824001 -0.003629494 0.000414143 -0.000179158 0.002485481 0.001559888 -0.001594527 0.002396978 0.003572320 -0.001775584 0.002873140 -0.001432622 -0.000492508 -0.000128567 0.004548690 -0.003640715 -0.002893915 0.001941838 -0.001628515 -0.009864215 0.005750002 -0.001690296 0.002043026 0.002329166 0.007700726 -0.000897781 0.003105096 0.001273498 0.005529630 -0.000139661 -0.002080430 -0.003551755 -0.001802328 -0.001187087 0.008875846 -0.000596971 0.000732426 0.001997162 -0.000049434 0.004264321 -0.001300134 -0.004616997 -0.004315663 -0.004778098 0.000003405 0.001974177 -0.000311511 -0.000645265 -0.004233011 -0.003404615 0.000108922 -0.003688481 -0.002932225 -0.000042066 -0.002034983 0.001298814 0.000872386 0.002951758 -0.003313351 -0.005311974 0.004035195 -0.005758315 0.002747648 0.000882650 0.004061817 0.000789318 -0.004560331 0.003158002 0.001654932 0.069002699 0.009454314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -824.980944567596 -824.981008466579 -0.000063898983 -824.980927871547 0.000080595032 -824.980927708367 0.000000163179 -824.980928307015 -0.000000598648 -824.980928427603 -0.000000120588 -824.980928469543 -0.000000041940 -824.980928471231 -0.000000001688 -824.980928471328 -0.000000000097 -824.980928471353 -0.000000000025 -824.980928471 10 8.207006154595e+02 -4.751509871253e+03 1.689852481195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.727098 -14.036485 -14.023904 -13.974036 -10.027817 -9.947090 -9.926626 -9.913170 -9.910154 -9.908793 -9.905886 -9.902121 -9.898397 -9.894831 -9.894148 -9.892768 -9.887707 -9.875078 -9.854954 -0.957410 -0.864211 -0.837293 -0.821120 -0.764348 -0.703222 -0.697603 -0.672243 -0.667161 -0.641432 -0.623512 -0.602290 -0.569971 -0.547098 -0.538727 -0.536078 -0.526392 -0.499775 -0.490645 -0.473467 -0.433297 -0.421634 -0.416489 -0.404907 -0.403864 -0.399937 -0.392249 -0.380494 -0.377987 -0.374065 -0.366014 -0.363210 -0.355097 -0.349516 -0.342275 -0.336237 -0.323984 -0.316231 -0.314375 -0.305449 -0.303503 -0.302020 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13248 0.85923 0.96734 0.86503 1.26953 1.03896 1.08449 0.43130 0.24621 0.40388 1.15943 0.83087 0.83060 0.76567 0.90282 0.89675 1.19959 0.05655 0.05292 0.40762 1.15912 0.83121 0.81833 0.71006 0.97761 0.96783 1.17138 0.17677 0.14231 0.45882 1.15908 0.83120 0.81622 0.74940 0.97845 0.98538 1.16844 0.16315 0.18661 0.46375 1.17435 0.81420 0.73218 0.64121 0.89937 0.84920 0.87464 0.16094 0.07085 0.15577 1.17433 0.81416 0.72917 0.60977 0.89508 0.87934 0.87550 0.14793 0.13061 0.09759 1.17436 0.81425 0.73427 0.61200 0.79366 0.92414 0.90124 0.04134 0.17700 0.15161 1.17436 0.81425 0.73476 0.61438 0.91710 0.79478 0.90662 0.12621 0.06933 0.17111 1.17432 0.81425 0.73163 0.65166 0.75401 0.98381 0.89359 0.04243 0.21923 0.12083 1.17426 0.81434 0.72737 0.67598 0.89948 0.91316 0.89028 0.18602 0.21783 0.17471 1.17424 0.81431 0.72462 0.69390 0.90028 0.90956 0.90028 0.17362 0.20472 0.19461 1.17447 0.81440 0.79190 0.11833 0.84276 0.86223 0.79045 0.12889 0.03686 0.15318 1.17439 0.81399 0.76233 0.35632 0.82932 0.91295 0.82592 -0.05446 -0.09141 0.16051 1.17435 0.81401 0.74952 0.39075 0.90082 0.88029 0.81199 -0.09491 -0.07821 0.17840 1.17434 0.81407 0.75137 0.54572 0.94446 0.89142 0.79318 0.11724 0.07438 0.23372 1.17440 0.81407 0.75345 0.53699 0.90590 0.91672 0.78690 0.14503 0.10251 0.25042 1.17419 0.81430 0.72044 0.74439 0.93331 0.88054 0.91592 0.29791 0.15516 0.21429 1.17441 0.81412 0.75419 0.53973 0.89783 0.93256 0.77389 -0.01839 0.14730 0.21859 1.17439 0.81418 0.75265 0.51972 0.91531 0.90764 0.78911 0.12127 0.03724 0.22392 0.51548 0.25307 0.51349 0.30039 0.51279 0.30732 0.51325 0.28320 0.51245 0.30048 0.51880 0.28237 0.51392 0.29708 0.51869 0.28568 0.50432 0.21994 0.51567 0.27028 0.50974 0.28820 0.51206 0.27664 0.50919 0.26642 0.50998 0.29971 0.50706 0.21939 0.50956 0.27700 0.50071 0.22462 0.50067 0.19105 0.50555 0.18834 0.51729 0.25814 0.51031 0.24279 0.50788 0.26731 0.50786 0.26737 0.51609 0.25944 0.51617 0.25929 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 43 44 O N N 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 H H H H -0.298450 -0.102831 -0.413454 -0.501676 -0.372719 -0.353479 -0.323886 -0.322908 -0.385759 -0.673427 -0.690146 0.286526 0.310131 0.272986 -0.339912 -0.386391 -0.850447 -0.234237 -0.255425 0.231457 0.186122 0.179895 0.203554 0.187070 0.198833 0.188991 0.195631 0.275737 0.214055 0.202063 0.211298 0.224390 0.190307 0.273552 0.213444 0.274669 0.308278 0.306111 0.224568 0.246895 0.224814 0.224773 0.224461 0.224538 0.00000 1.53578851e-01 -1.80041796e+00 6.82759709e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3904 -4.5762 1.7354 4.9098 -108.2387 -102.4182 -121.1489 2.8790 -1.5812 -0.5191 2.3632 8.1837 -10.5470 2.8790 -1.5812 -0.5191 -38.7811 -19.8634 -58.7390 -27.9496 -11.6681 11.4823 2.0666 -7.0382 -15.6316 11.6513 -9226.3166 -1561.5407 -494.3474 -323.5590 169.7655 -333.0694 17.6540 323.2987 19.0677 -1760.3183 -1751.6787 -362.2087 -11.3336 87.8153 -97.6764 0 -824.9809285 7.192E-9 1.509E-5 1.7570074,6.0844016,-7.841409,2.140429,-1.1755586,-0.3859715 C01 [X(C15H25N3O1)] 0.1535789 -1.800418 0.6827597 @ 0.000010085 0.000048768 -0.000001238 -0.000020938 -0.000040111 0.000043949 0.000020361 0.000015240 -0.000037131 -0.000019287 0.000034746 0.000041418 0.000012575 0.000036646 -0.000028175 -0.000018437 -0.000016432 -0.000012565 0.000038465 0.000003972 0.000011903 -0.000006424 0.000012416 -0.000021324 -0.000017592 -0.000002341 0.000007592 0.000003425 0.000000077 -0.000007399 0.000006477 -0.000018016 0.000017952 -0.000006746 -0.000073635 -0.000016174 0.000023455 -0.000023220 -0.000021652 -0.000011910 0.000007358 -0.000003038 0.000004275 0.000008267 0.000013847 0.000004844 -0.000000863 0.000004352 -0.000011103 -0.000009996 0.000003860 0.000002445 -0.000007882 -0.000003634 -0.000003109 0.000004648 0.000002244 0.000003702 0.000009165 -0.000001114 -0.000004657 -0.000005326 0.000005074 0.000002884 -0.000007027 -0.000008380 -0.000002533 0.000002432 0.000006284 -0.000013916 -0.000003590 -0.000018739 0.000000927 0.000002343 0.000008885 -0.000000551 -0.000000446 0.000005723 0.000016944 -0.000008435 -0.000002699 0.000006165 0.000007503 0.000003270 -0.000007993 0.000000471 0.000008886 0.000001356 0.000003068 0.000000133 -0.000015786 0.000010384 0.000008840 -0.000006602 0.000000822 0.000003319 0.000007534 0.000004803 0.000003698 -0.000000864 -0.000010582 -0.000005842 -0.000006394 0.000002160 -0.000004019 -0.000002877 0.000003963 0.000024961 0.000000217 0.000002193 -0.000014734 0.000006058 -0.000001701 -0.000009382 -0.000002485 -0.000003035 0.000000122 -0.000003560 0.000005640 -0.000006127 0.000004052 -0.000000094 -0.000003529 0.000003115 0.000003595 -0.000000298 0.000004514 0.000002481 0.000001538 -0.000000111 -0.000000425 -0.000000658 238.1799999999999 AuxInfo=1/0/N:10,11,17,7,8,19,18,6,16,15,9,5,14,13,12,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:44O1NNNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s3s6;s7;s8;s1s3s4;s4;s13;s13;s14;s14;s15;s16s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s4;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000250446 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:10,11,17,7,8,19,18,6,16,15,9,5,14,13,12,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:44O1NNNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s3s6;s7;s8;s1s3s4;s4;s13;s13;s14;s14;s15;s16s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s4;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20961.inp" -scrdir="/scratch/" chk=000250446-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 000250446 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 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| 0.000149 0.000042 0.100645 0.026031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.756260e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1415.9758287139 240 556 240 72 72 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 44 44 44 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 0 0 238.1799999999999 AuxInfo=1/0/N:10,11,17,7,8,19,18,6,16,15,9,5,14,13,12,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:44O1NNNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s3s6;s7;s8;s1s3s4;s4;s13;s13;s14;s14;s15;s16s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s4;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.255464 0.000000 2.338492 4.255417 0.000000 2.368353 5.933509 2.339100 0.000000 3.798373 1.488325 3.279749 4.956083 0.000000 3.890277 2.517629 2.518825 4.671272 1.547619 0.000000 5.701836 1.488697 5.397877 7.268708 2.469679 3.186449 0.000000 4.331465 1.493308 5.025626 6.230814 2.480882 3.800838 2.480630 0.000000 2.890628 3.251600 1.474509 3.739209 2.578526 1.548594 4.227068 4.296021 0.000000 6.446066 2.524911 6.346919 8.258631 3.806796 4.301186 1.540803 3.173695 5.031763 0.000000 3.409975 2.528357 4.762259 5.580508 3.245138 4.312961 3.787492 1.539971 4.261153 4.220747 0.000000 1.268350 4.649050 1.395792 1.409071 3.824412 3.560041 5.998320 5.019852 2.523742 6.902568 4.393351 0.000000 3.007105 6.901857 3.716865 1.423575 6.019218 5.957403 8.310678 6.936711 5.046322 9.274878 6.092444 2.549039 0.000000 4.417102 8.172994 4.744816 2.437607 7.166027 7.019325 9.540218 8.249905 6.172657 10.578068 7.475873 3.791369 1.432972 0.000000 2.908243 6.900147 4.432691 2.495018 6.265855 6.458959 8.373562 6.657677 5.536034 9.215641 5.586402 3.064093 1.420361 2.473643 0.000000 5.385975 9.237602 6.064893 3.727412 8.308903 8.299994 10.646687 9.140018 7.453285 11.657118 8.251377 4.986455 2.445782 1.413445 2.821278 0.000000 5.197533 8.596235 4.814178 2.870251 7.424892 7.044638 9.850676 8.897886 6.287862 10.966685 8.319619 4.259051 2.573537 1.520879 3.874063 2.546322 0.000000 4.262223 8.152345 5.830462 3.770409 7.559887 7.840389 9.632444 7.758293 6.945369 10.456789 6.619302 4.471517 2.448944 2.842011 1.410521 2.435528 4.362819 0.000000 5.342887 9.245592 6.535821 4.261750 8.497396 8.674446 10.704557 8.940175 7.801421 11.619503 7.896520 5.277803 2.839050 2.468394 2.454246 1.413275 3.857020 1.412210 0.000000 2.982383 2.114518 2.910069 4.144869 1.105470 2.170888 3.387576 2.523477 2.662727 4.626353 2.847988 3.085250 5.073706 6.246060 5.243893 7.321606 6.640939 6.503313 7.449117 0.000000 4.718704 2.162101 4.052689 5.591981 1.119758 2.196076 2.633166 2.966445 3.504188 4.150189 4.004224 4.630537 6.619518 7.650626 6.934100 8.778789 7.810015 8.172651 9.025491 1.784448 0.000000 4.414880 3.439505 2.640579 4.641730 2.190866 1.110067 3.967304 4.648638 2.184248 5.203848 5.208738 3.799181 5.964637 6.848097 6.668043 8.173509 6.662169 8.026632 8.706208 2.665697 2.384119 0.000000 4.767387 2.633144 3.418539 5.677365 2.180228 1.106949 2.811266 4.097588 2.173209 3.723959 4.778489 4.522237 6.985685 8.056823 7.459711 9.350585 8.041091 8.850111 9.717275 3.065276 2.681339 1.776687 0.000000 6.351437 2.164487 6.120203 7.838509 2.923467 3.907147 1.120621 2.674820 5.093234 2.191159 4.177995 6.648681 8.809610 9.997324 8.844725 11.055493 10.316659 10.042285 11.091827 3.752036 2.687145 4.508163 3.653972 0.000000 5.952952 2.111719 5.197428 7.250441 2.523386 2.754674 1.106454 3.402380 3.978785 2.162246 4.614825 6.029075 8.414402 9.567304 8.656287 10.761095 9.708889 9.973025 10.959218 3.602063 2.566395 3.377123 2.121706 1.779582 0.000000 4.671804 2.160079 5.324110 6.309405 2.621179 4.136098 2.982507 1.119026 4.810089 3.944563 2.191919 5.255789 6.929953 8.155614 6.674429 8.994123 8.789907 7.699853 8.808135 2.503201 2.736446 4.776897 4.570370 2.796790 3.815466 0.000000 5.303994 2.113745 6.026156 7.298184 3.381691 4.617892 2.498370 1.105841 5.159647 2.729996 2.166851 6.055805 7.985172 9.317515 7.630165 10.176194 9.992416 8.684332 9.910327 3.596072 3.748739 5.503796 4.700467 2.548998 3.580075 1.778230 0.000000 2.428867 2.878252 2.090748 3.958958 2.662310 2.180267 4.019995 3.701368 1.103256 4.616689 3.417981 2.577769 5.090583 6.364321 5.297046 7.535597 6.723103 6.675296 7.686175 2.622302 3.749525 3.073454 2.666151 4.935846 4.040044 4.383569 4.509350 0.000000 3.705770 4.020636 2.108550 4.339862 3.498119 2.194463 4.761608 5.182360 1.107812 5.369179 5.156629 3.259181 5.682084 6.721461 6.255866 8.035393 6.696900 7.657877 8.458644 3.740184 4.356654 2.672267 2.370924 5.718030 4.353812 5.787845 5.939131 1.787922 0.000000 7.501146 3.477009 7.233104 9.225559 4.616211 5.020302 2.190277 4.139888 5.886663 1.106475 5.285257 7.887716 10.284849 11.559093 10.276311 12.666830 11.876555 11.527002 12.668981 5.526561 4.771863 5.809029 4.299167 2.511427 2.501563 4.774559 3.605916 5.584274 6.129114 0.000000 6.543525 2.825053 6.823803 8.538038 4.269248 5.002197 2.204861 2.925472 5.597016 1.104978 3.850361 7.178480 9.426229 10.775434 9.200821 11.760536 11.304940 10.361021 11.590723 4.901261 4.649690 5.954962 4.592040 2.577537 3.098920 3.730974 2.161841 5.007401 6.035743 1.785402 0.000000 6.160320 2.777983 5.994707 7.988283 3.979033 4.136713 2.181924 3.607837 4.595503 1.104064 4.339995 6.600421 9.047968 10.362782 9.018146 11.471923 10.731212 10.293535 11.458083 4.766168 4.542422 5.114348 3.470454 3.107800 2.504768 4.535211 3.333866 4.132315 4.756571 1.797883 1.783993 0.000000 4.039408 3.478575 5.660653 6.151498 4.166418 5.346333 4.613219 2.186486 5.305212 4.976663 1.107188 5.105164 6.441784 7.793760 5.735179 8.406772 8.771406 6.579195 7.890163 3.663666 4.778913 6.181849 5.845229 4.813831 5.526490 2.485453 2.531372 4.466781 6.224655 5.987948 4.418107 5.206036 0.000000 2.366292 2.794919 3.876480 4.490371 3.004615 3.914099 4.240064 2.209513 3.650939 4.893026 1.103346 3.350626 4.995580 6.378870 4.554954 7.186768 7.221435 5.661109 6.899213 2.309925 3.844316 4.709125 4.588445 4.695922 4.875859 2.617694 3.104018 2.880955 4.620253 5.969128 4.713094 4.902234 1.792153 0.000000 3.616084 2.818919 4.959966 5.934588 3.758047 4.543868 3.938547 2.181117 4.279525 4.005703 1.104577 4.659986 6.494889 7.917387 5.967262 8.711950 8.760744 7.019225 8.337837 3.535704 4.650220 5.553828 4.840666 4.529513 4.743381 3.105160 2.479019 3.279643 4.999740 5.093590 3.591906 3.897129 1.795467 1.776352 0.000000 3.243471 4.982507 1.021633 2.490981 3.837688 2.884665 5.992944 5.848235 2.141387 7.023397 5.710135 2.100993 3.908885 4.668563 4.885493 6.060236 4.415068 6.228771 6.737660 3.560773 4.415337 2.608978 3.733236 6.667031 5.638784 6.052733 6.855689 2.997629 2.468183 7.830149 7.593609 6.686106 6.597892 4.823847 5.953147 0.000000 3.242732 6.389774 2.444440 1.020933 5.267550 4.764691 7.621692 6.857984 3.917733 8.675481 6.368264 2.079838 2.071890 2.531774 3.371066 3.939119 2.371380 4.520637 4.758339 4.581584 5.801414 4.520247 5.740705 8.190432 7.460637 6.906666 7.935712 4.386015 4.369351 9.581539 9.063855 8.390989 7.006940 5.301643 6.723842 2.159507 0.000000 2.170536 6.096904 4.140194 2.727120 5.646199 5.941148 7.583687 5.775984 5.011593 8.326661 4.602261 2.751710 2.169831 3.454885 1.091220 3.912381 4.741398 2.185984 3.448798 4.644149 6.403133 6.315937 6.885768 8.083595 7.950059 5.891474 6.700359 4.591050 5.776341 9.406406 8.249580 8.122859 4.749321 3.609114 4.924482 4.794741 3.729080 0.000000 6.425371 10.211538 6.907761 4.599740 9.213512 9.149894 11.594495 10.152441 8.336861 12.648011 9.312052 5.929818 3.437086 2.164672 3.918207 1.096931 2.729741 3.430763 2.176621 8.248372 9.623335 8.930640 10.200664 11.983368 11.659990 9.965578 11.201220 8.498728 8.872390 13.639600 12.784678 12.466820 9.468954 8.243466 9.790439 6.781891 4.626943 5.009288 0.000000 6.256132 9.664236 5.905835 3.957176 8.470335 8.102634 10.911033 9.934981 7.378000 12.050773 9.349724 5.354100 3.481582 2.169339 4.642906 2.629068 1.102419 4.853591 4.041267 7.678364 8.801905 7.667149 9.096385 11.344594 10.759498 9.778778 11.031680 7.825260 7.761389 12.953851 12.385528 11.828500 9.751417 8.251438 9.813063 5.460871 3.465800 5.603842 2.345525 0.000000 5.189744 8.606667 4.545198 2.884076 7.467830 6.876953 9.823280 9.047305 5.980555 10.862288 8.463755 4.165906 2.921853 2.196676 4.259033 3.288441 1.109855 4.896181 4.519939 6.781818 7.938801 6.511274 7.794221 10.389784 9.609919 9.062452 10.125709 6.465073 6.217040 11.757823 11.260476 10.525555 9.017733 7.374316 8.784220 4.068728 2.218661 5.011758 3.499025 1.775691 0.000000 5.180355 8.122889 4.513343 2.879881 6.848019 6.496313 9.302831 8.481798 5.958529 10.514173 8.081370 4.150046 2.920118 2.196371 4.258431 3.289476 1.109709 4.895991 4.520358 6.113527 7.103571 5.991178 7.504979 9.696299 9.110645 8.288024 9.586776 6.504292 6.430438 11.374157 10.901143 10.355746 8.567940 7.009225 8.610258 4.008364 2.234630 5.012339 3.500880 1.776287 1.793458 0.000000 4.678919 8.397487 6.531056 4.656086 7.974541 8.389051 9.880829 7.832826 7.506980 10.606792 6.585549 5.139184 3.436828 3.937846 2.165931 3.432928 5.458672 1.095860 2.179585 6.912319 8.612983 8.683034 9.363591 10.264588 10.328606 7.791643 8.672028 7.094215 8.248215 11.692449 10.398002 10.466425 6.385293 5.739343 6.949395 7.042186 5.488122 2.509173 4.342180 5.929558 5.971591 5.971824 0.000000 6.356317 10.219128 7.627617 5.356746 9.508845 9.742007 11.683385 9.826382 8.879261 12.580876 8.743748 6.357144 3.934199 3.456322 3.448261 2.180738 4.726608 2.184499 1.095159 8.443818 10.015550 9.778914 10.786767 12.037673 11.977808 9.661397 10.764563 8.729593 9.540222 13.637574 12.500833 12.438569 8.638981 7.790136 9.188714 7.830542 5.832445 4.358707 2.508603 4.714583 5.412619 5.413474 2.521708 0.000000 C15H25N3O 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 0 0 238.1799999999999 AuxInfo=1/0/N:10,11,17,7,8,19,18,6,16,15,9,5,14,13,12,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:44O1NNNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s3s6;s7;s8;s1s3s4;s4;s13;s13;s14;s14;s15;s16s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s4;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8066864 0.1402857 0.1255897 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= 13530 NPrTT= 67635 LenC2= 11481 LenP2D= 35691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.85D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -824.518856207519 -824.447740677965 0.071115529554 -824.810788983498 -0.363048305534 -824.758380183072 0.052408800427 -824.916138034585 -0.157757851513 -824.979801065490 -0.063663030906 -824.980811600834 -0.001010535343 -824.980968340233 -0.000156739399 -824.980979584634 -0.000011244401 -824.980961381895 0.000018202738 -824.980961052854 0.000000329041 -824.980961757218 -0.000000704364 -824.980961827513 -0.000000070295 -824.980961871761 -0.000000044248 -824.980961874710 -0.000000002949 -824.980961874837 -0.000000000127 -824.980961874815 0.000000000022 -824.980961875 17 8.207004056328e+02 -4.751509504877e+03 1.689852308655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391022. IVT= 194722 IEndB= 194722 NGot= 939524096 MDV= 521131715 LenX= 521131715 LenY= 521073674 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= 28920 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209166. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.53D+02 1.25D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 9.77D+01 1.90D+00. 132 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.58D-01 4.67D-02. 132 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 8.79D-05 7.19D-04. 64 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.07D-08 1.20D-05. 4 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 8.90D-13 7.18D-08. 1 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 6.53D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 597 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.641 -17.165 200.634 -17.692 -7.413 124.030 384.634 -26.577 374.768 -42.097 -23.916 204.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3417.600S 2018-02-10T14:07:51.000+01:00 -18.72710 -14.03649 -14.02390 -13.97404 -10.02782 -9.94710 -9.92663 -9.91318 -9.91016 -9.90879 -9.90589 -9.90212 -9.89840 -9.89483 -9.89415 -9.89277 -9.88771 -9.87508 -9.85495 -0.95741 -0.86421 -0.83729 -0.82112 -0.76435 -0.70322 -0.69760 -0.67224 -0.66716 -0.64143 -0.62351 -0.60229 -0.56997 -0.54710 -0.53873 -0.53608 -0.52639 -0.49978 -0.49065 -0.47347 -0.43330 -0.42163 -0.41649 -0.40491 -0.40386 -0.39994 -0.39225 -0.38049 -0.37799 -0.37407 -0.36601 -0.36321 -0.35510 -0.34952 -0.34227 -0.33624 -0.32398 -0.31623 -0.31438 -0.30545 -0.30350 -0.30202 -0.29580 -0.29282 -0.29251 -0.27578 -0.26990 -0.26295 -0.21500 -0.21163 -0.20926 -0.18235 -0.14913 -0.03096 -0.02641 0.02020 0.02532 0.07535 0.09152 0.09287 0.09785 0.09957 0.11004 0.11136 0.11151 0.11714 0.12132 0.12247 0.13000 0.13229 0.14130 0.14586 0.14775 0.15519 0.15613 0.16027 0.16516 0.17039 0.17206 0.17725 0.18340 0.19069 0.19311 0.19828 0.20032 0.20300 0.20803 0.21242 0.22098 0.22589 0.23149 0.23504 0.23891 0.23986 0.24756 0.24967 0.27078 0.28001 0.28232 0.28590 0.29359 0.29813 0.30464 0.30878 0.31894 0.32298 0.32613 0.33294 0.33700 0.34393 0.34597 0.35604 0.35848 0.36612 0.37502 0.37559 0.38060 0.39043 0.39267 0.39452 0.39968 0.40778 0.41462 0.41759 0.42302 0.43022 0.43599 0.44426 0.45640 0.46035 0.46613 0.47704 0.47788 0.49572 0.50409 0.51143 0.51611 0.52872 0.53572 0.54746 0.58266 0.60188 0.61800 0.62792 0.63031 0.64181 0.67307 0.68107 0.70938 0.71870 0.72202 0.75677 0.79889 0.81470 0.82094 0.83893 0.85375 0.86946 0.88369 0.90760 0.91095 0.92339 0.92735 0.93875 0.94347 0.95565 0.96600 0.98060 0.99288 1.00720 1.02236 1.03732 1.05437 1.06310 1.07411 1.07539 1.08115 1.08364 1.09226 1.11380 1.11695 1.12659 1.13600 1.15911 1.17192 1.18514 1.19929 1.21594 1.24561 1.25047 1.26099 1.33191 1.34309 1.34915 1.37235 1.37690 1.39892 1.43815 1.48146 1.52342 1.59223 1.75887 22.30833 22.40399 22.50310 22.53303 22.55586 22.57282 22.59068 22.62013 22.62592 22.65280 22.66721 22.66841 22.68157 22.70195 22.79197 31.47781 31.52661 31.55662 41.57538 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 43 44 O N N 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 H H H H -0.298400 -0.102807 -0.413512 -0.501697 -0.372794 -0.353515 -0.323990 -0.322886 -0.385601 -0.673466 -0.690062 0.286489 0.309931 0.272881 -0.339616 -0.386363 -0.850458 -0.234182 -0.255428 0.231504 0.186098 0.179902 0.203572 0.187098 0.198860 0.189017 0.195626 0.275679 0.214025 0.202080 0.211316 0.224398 0.190290 0.273527 0.213426 0.274659 0.308301 0.306034 0.224566 0.246908 0.224822 0.224779 0.224443 0.224542 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 O N N N C C C C C C C C C C C C C C C -0.298400 -0.102807 -0.138853 -0.193396 0.044808 0.029960 0.061968 0.061758 0.104103 -0.035671 -0.012818 0.286489 0.309931 0.272881 -0.033582 -0.161797 -0.153949 -0.009739 -0.030886 0.00000 -4.67357442e-02 -1.80456056e+00 6.87421950e-01 2.58641349e+02 -1.71649172e+01 2.00634030e+02 -1.76920264e+01 -7.41295226e+00 1.24029776e+02 -0.0004 -0.0003 0.0002 2.4609 6.5050 11.7802 15.1559 25.4108 30.5829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1132 25.3638 30.5430 49.2540 57.7952 74.4202 80.8594 98.9687 109.8454 131.3130 167.4885 188.2509 197.1661 207.3109 217.1620 255.9862 263.1733 276.3686 291.5056 307.0989 339.8843 347.8389 363.7649 419.1240 427.1225 442.9429 450.7568 461.1711 492.8795 529.8972 539.1688 582.6886 603.1740 698.5014 704.3930 706.4744 727.1027 763.8418 774.2319 790.1399 792.1365 822.2085 857.7550 864.4429 879.0527 888.9741 926.5239 949.1201 977.9476 979.9904 993.9128 1006.8595 1041.6121 1045.9091 1049.9596 1071.5957 1077.3868 1079.7585 1087.9522 1097.2121 1113.8748 1126.5307 1160.0689 1172.6123 1190.6842 1196.0646 1208.3475 1231.0305 1252.3703 1275.5171 1280.6851 1292.3505 1298.1763 1300.8705 1341.1556 1349.0106 1360.1976 1364.9896 1373.7419 1376.6180 1386.5469 1393.7994 1399.6404 1440.0134 1446.2230 1453.5854 1460.6984 1465.4364 1467.2244 1473.6458 1480.4479 1481.3183 1483.3480 1487.4996 1489.8369 1494.0073 1498.5106 1518.8456 1595.2337 1620.1761 1646.4362 2845.8752 2853.4990 2869.2037 2946.3139 2971.8659 2980.2376 2981.6719 2989.7545 3012.8276 3017.7197 3028.5668 3030.5443 3044.8883 3074.2429 3074.7799 3082.4709 3085.0610 3089.3461 3094.7733 3119.1102 3134.4500 3159.0167 3192.3801 3532.0884 3543.3677 3.6022 4.0786 4.2521 3.6305 5.1069 2.6953 3.3631 3.0662 2.3603 3.2154 2.9523 1.7329 1.0816 1.7446 1.2725 3.2038 2.2078 2.6821 2.7226 2.0746 4.0661 2.0730 1.5270 3.1783 2.5930 2.9063 2.0568 2.5568 2.5625 4.4215 2.5850 1.3816 5.8279 7.0689 3.1346 5.1489 3.0157 1.3302 4.1942 1.1880 1.1723 3.4618 2.9273 1.9997 1.3034 2.0695 2.0953 1.3653 1.6429 2.3596 1.2997 2.2193 1.5177 2.1874 2.3649 2.2965 2.5454 2.0095 2.0476 2.7980 1.8549 1.9307 1.7074 1.0948 1.5595 1.9075 1.9494 1.8143 1.3862 1.9756 1.1474 1.2296 1.2452 1.7036 1.3924 1.3357 1.3239 1.3471 2.6340 1.7775 1.2339 1.2756 1.2148 2.3489 1.1234 1.7105 1.0521 1.0588 1.0920 1.0611 1.0870 1.0501 1.0670 1.3378 1.0969 1.0871 1.6669 2.1192 6.0599 5.8724 3.9694 1.0721 1.0718 1.0714 1.0401 1.0629 1.0370 1.0359 1.0683 1.0978 1.0862 1.0898 1.0901 1.0924 1.0981 1.0983 1.0963 1.0941 1.1003 1.0999 1.0871 1.0899 1.0985 1.0948 1.0768 1.0753 0.0005 0.0015 0.0023 0.0052 0.0101 0.0088 0.0130 0.0177 0.0168 0.0327 0.0488 0.0362 0.0248 0.0442 0.0354 0.1237 0.0901 0.1207 0.1363 0.1153 0.2768 0.1478 0.1190 0.3289 0.2787 0.3360 0.2462 0.3204 0.3668 0.7315 0.4428 0.2764 1.2492 2.0321 0.9163 1.5141 0.9393 0.4573 1.4813 0.4370 0.4334 1.3788 1.2689 0.8804 0.5934 0.9636 1.0598 0.7246 0.9258 1.3351 0.7565 1.3256 0.9702 1.4098 1.5361 1.5538 1.7408 1.3804 1.4280 1.9846 1.3559 1.4436 1.3538 0.8869 1.3026 1.6077 1.6770 1.6199 1.2809 1.8938 1.1088 1.2100 1.2363 1.6986 1.4756 1.4322 1.4432 1.4788 2.9287 1.9847 1.3977 1.4601 1.4021 2.8698 1.3844 2.1294 1.3226 1.3397 1.3850 1.3577 1.4037 1.3576 1.3832 1.7441 1.4345 1.4296 2.2054 2.8804 9.0859 9.0822 6.3396 5.1160 5.1417 5.1965 5.3198 5.5308 5.4266 5.4259 5.6262 5.8711 5.8280 5.8896 5.8989 5.9670 6.1148 6.1179 6.1372 6.1352 6.1870 6.2064 6.2312 6.3090 6.4587 6.5735 7.9153 7.9543 1.0678 0.3427 0.4044 1.9930 8.0880 0.3485 1.4365 1.0468 1.3207 4.5682 0.3356 2.1172 0.8297 3.2810 4.0710 0.1376 2.3180 1.5697 4.0581 0.4600 8.5127 8.9087 17.9368 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