Gaussian 09 GINC-KIMIK2034 CBGUSER 000206793 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.19529999999992 0 1 AuxInfo=1/0/N:16,19,13,7,8,5,18,15,10,9,14,17,6,11,12,3,4,2,1/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:41NNCC3CC3CCCCC3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s1;s2s9;s6;s1s11;s2;s11;s12;s13;s14;s15s17;s17;s3;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s16;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15175.inp" -scrdir="/scratch/" chk=000206793.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 000206793 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 19 19 19 4 9 12 3 10 13 4 5 20 6 7 21 22 8 11 8 23 24 25 26 10 27 28 29 30 12 14 15 16 31 32 17 33 18 34 35 36 37 18 19 38 39 40 41 1.4166 1.4795 1.4198 1.5094 1.5036 1.5017 1.4979 1.549 1.1246 1.3828 1.5389 1.1043 1.1091 1.4851 1.4453 1.5448 1.1073 1.1059 1.1083 1.1109 1.5451 1.1115 1.1156 1.1126 1.1122 1.4413 1.4023 1.4036 1.5289 1.1115 1.1148 1.3922 1.0862 1.3862 1.0848 1.0996 1.0951 1.095 1.4213 1.4967 1.0882 1.0971 1.0988 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 4 4 9 3 3 10 2 2 2 4 4 5 1 1 3 3 3 3 7 7 21 4 4 8 5 5 5 8 8 23 6 6 6 7 7 25 1 1 1 10 10 27 2 2 2 9 9 29 6 6 12 1 1 11 2 2 2 16 16 31 11 11 17 12 12 18 13 13 13 35 35 36 14 14 18 15 15 17 17 17 17 39 39 40 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 12 12 10 13 13 4 5 20 5 20 20 3 6 6 7 21 22 21 22 22 8 11 11 8 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 12 14 14 11 15 15 16 31 32 31 32 32 17 33 33 18 34 34 35 36 37 36 37 37 18 19 19 17 38 38 39 40 41 40 41 41 118.5086 106.7328 125.7073 109.8661 111.2998 110.7019 109.1015 111.8661 111.4603 106.46 108.6859 109.0972 122.9656 110.8586 126.1656 110.2742 110.4744 109.2063 110.3096 110.2321 106.2642 122.7653 107.0843 129.9874 113.4475 109.3842 109.2875 109.101 109.2576 106.1007 111.5271 110.6353 108.8244 109.7955 109.8964 106.0069 109.5121 109.0694 110.2688 110.2733 109.8657 107.8299 110.6562 108.1498 112.6862 108.3984 109.6782 107.1098 107.0958 133.5427 119.3612 107.8943 130.4933 121.4817 110.0051 112.9174 108.048 110.2731 108.9012 106.5443 119.0081 119.6217 121.3702 117.6765 120.9165 121.4069 110.7568 112.27 110.998 107.0265 107.7683 107.8155 120.806 120.6056 118.5884 121.6614 119.6015 118.7371 112.6252 111.1682 111.1769 107.0729 107.0745 107.4522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 9 9 12 12 4 4 4 12 12 12 4 4 9 9 10 10 10 13 13 13 3 3 3 13 13 13 3 3 3 10 10 10 2 2 5 5 20 20 2 2 2 4 4 4 20 20 20 1 1 3 3 3 3 3 21 21 21 22 22 22 4 4 4 11 11 11 4 4 8 8 5 5 5 23 23 23 24 24 24 1 1 1 27 27 27 28 28 28 6 6 14 14 6 6 12 12 1 1 11 11 2 2 2 31 31 31 32 32 32 11 11 33 33 12 12 34 34 14 14 19 19 14 14 14 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 4 4 4 4 9 9 9 9 9 9 12 12 12 12 3 3 3 3 3 3 10 10 10 10 10 10 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 3 6 3 6 10 27 28 10 27 28 11 15 11 15 4 5 20 4 5 20 9 29 30 9 29 30 16 31 32 16 31 32 1 6 1 6 1 6 7 21 22 7 21 22 7 21 22 8 11 8 11 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 12 14 12 14 6 25 26 6 25 26 6 25 26 2 29 30 2 29 30 2 29 30 1 15 1 15 17 33 17 33 18 34 18 34 35 36 37 35 36 37 35 36 37 18 19 18 19 17 38 17 38 15 38 15 38 39 40 41 39 40 41 26.9666 -154.1286 175.9298 -5.1654 -35.0606 -155.821 85.9489 -177.6106 61.629 -56.6011 5.9032 -178.2965 151.9882 -32.2115 51.9788 169.5001 -68.0505 174.956 -67.5227 54.9267 -65.8453 175.5638 57.3602 170.8261 52.2352 -65.9684 163.2754 -73.0646 44.511 -74.2279 49.4322 167.0077 -34.0983 147.1694 -154.9823 26.2854 87.6266 -91.1056 -172.2265 65.5724 -50.9561 -53.1323 -175.3334 68.1381 63.9855 -58.2156 -174.744 178.0827 2.3013 -3.0555 -178.8369 62.1492 -59.9053 -175.6653 -175.5526 62.3929 -53.3671 -58.5085 179.437 63.677 7.0297 129.5474 -114.3687 -178.2361 -55.7183 60.3656 1.4335 -178.7415 -173.9356 5.8893 -36.2406 -159.239 84.533 85.9713 -37.027 -153.255 -158.4426 78.559 -37.669 54.9119 173.3517 -70.0176 174.9386 -66.6216 50.009 -66.3414 52.0985 168.7291 -4.5841 179.1602 175.5614 -0.6942 -179.0378 0.9572 0.7702 -179.2348 -175.2014 4.6858 0.1112 179.9985 -48.2859 71.2907 -167.9579 -173.4734 -53.8968 66.8545 69.9535 -170.4699 -49.7185 -0.2976 179.7184 179.7075 -0.2765 0.3812 -179.6699 -179.5055 0.4434 -0.2979 179.7528 179.6864 -0.2629 -0.0454 120.1183 -120.2172 179.9702 -59.8661 59.7984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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= 12561 NPrTT= 63300 LenC2= 11326 LenP2D= 36657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.72D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00354 0.00473 0.00504 0.00544 0.00737 0.00810 0.00975 0.01183 0.01411 0.01513 0.01672 0.01713 0.01914 0.01999 0.02049 0.02120 0.02148 0.02166 0.02247 0.02764 0.03144 0.03232 0.04078 0.04183 0.04311 0.04589 0.04718 0.05030 0.05395 0.05457 0.05477 0.05517 0.05698 0.05973 0.06025 0.06744 0.07160 0.07182 0.07728 0.07821 0.08390 0.08559 0.08885 0.09115 0.09136 0.09462 0.09578 0.11382 0.12071 0.12854 0.14872 0.15745 0.15911 0.15923 0.16000 0.16000 0.16002 0.16009 0.16036 0.16145 0.16405 0.17600 0.18749 0.20047 0.22416 0.22615 0.23354 0.23681 0.24596 0.24633 0.24814 0.25329 0.26611 0.26979 0.27502 0.27761 0.29599 0.30076 0.30319 0.31055 0.31890 0.31937 0.32069 0.32338 0.32404 0.32415 0.32521 0.32688 0.32778 0.32891 0.32971 0.33032 0.33043 0.33173 0.33698 0.33821 0.33867 0.33913 0.34099 0.34238 0.34397 0.34556 0.35057 0.35312 0.35567 0.35699 0.36249 0.36624 0.39786 0.40368 0.41611 0.42182 0.44471 0.45109 0.46346 0.48995 RFO step: Lambda=-9.05040393D-08. 1 2 0.00048353 0.00000021 0.00000032 0.00000029 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 A79 A80 A81 A82 A83 A84 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.65055 2.77312 2.65260 2.83946 2.81748 2.81487 2.84482 2.93032 2.13033 2.62990 2.93741 2.08961 2.09190 2.85231 2.74205 2.94004 2.09587 2.09071 2.09488 2.09864 2.91171 2.09194 2.09500 2.08307 2.11897 2.72795 2.68304 2.66538 2.91022 2.12031 2.08507 2.66863 2.07298 2.66349 2.07083 2.08661 2.08748 2.08896 2.70556 2.87443 2.07361 2.08635 2.09196 2.09192 2.12693 1.88761 2.22558 1.88942 1.95876 1.95434 1.90210 2.01870 1.89519 1.86509 1.90586 1.87458 2.13332 1.92863 2.22112 1.92242 1.93299 1.89828 1.89551 1.93004 1.88442 2.13040 1.86052 2.28981 1.97761 1.89156 1.90958 1.90480 1.91357 1.86312 1.92697 1.94810 1.91385 1.91085 1.91228 1.85016 1.91228 1.92185 1.91350 1.91349 1.91168 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0.00011 0.00015 0.00031 0.00018 0.00016 0.00001 -0.00013 -0.00014 0.00070 0.00051 0.00072 0.00053 0.00075 0.00056 -0.00026 -0.00012 -0.00021 -0.00031 -0.00017 -0.00025 -0.00030 -0.00016 -0.00024 -0.00032 0.00012 -0.00015 0.00029 -0.00010 0.00010 0.00007 -0.00021 -0.00001 -0.00004 0.00003 0.00022 0.00019 -0.00039 -0.00048 -0.00042 -0.00094 -0.00103 -0.00097 -0.00045 -0.00011 0.00003 0.00037 0.00044 0.00044 0.00034 0.00024 0.00024 0.00015 0.00023 0.00023 0.00014 -0.00028 -0.00024 -0.00019 -0.00023 -0.00019 -0.00014 -0.00020 -0.00016 -0.00011 0.00062 0.00027 0.00034 0.00000 -0.00037 -0.00028 0.00000 0.00009 -0.00045 -0.00030 -0.00001 0.00014 -0.00009 0.00005 -0.00001 0.00027 0.00041 0.00036 -0.00002 0.00012 0.00007 0.00002 0.00015 -0.00007 0.00007 0.00003 0.00007 -0.00011 -0.00007 -0.00003 -0.00008 -0.00017 -0.00021 -0.00093 -0.00093 -0.00095 -0.00079 -0.00079 -0.00082 -0.00006 0.00001 -0.00008 -0.00016 0.00012 0.00005 0.00002 0.00001 0.00003 0.00007 0.00003 0.00002 -0.00006 0.00005 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0.00044 0.00039 -0.00051 -0.00066 -0.00071 -0.00056 -0.00011 0.00042 0.00087 -0.00009 -0.00015 -0.00013 -0.00052 -0.00058 -0.00056 -0.00014 -0.00027 -0.00022 0.00031 0.00017 0.00022 0.00021 0.00007 0.00007 -0.00011 -0.00025 -0.00024 0.00056 0.00055 0.00058 0.00058 0.00060 0.00060 -0.00035 -0.00019 -0.00027 -0.00039 -0.00023 -0.00031 -0.00039 -0.00023 -0.00031 -0.00013 0.00044 -0.00013 0.00045 -0.00009 0.00007 0.00004 -0.00020 -0.00004 -0.00007 0.00002 0.00019 0.00015 -0.00046 -0.00053 -0.00049 -0.00119 -0.00126 -0.00122 -0.00077 -0.00027 -0.00013 0.00037 0.00051 0.00048 0.00040 0.00035 0.00032 0.00024 0.00035 0.00032 0.00023 -0.00016 -0.00013 -0.00004 -0.00007 -0.00004 0.00004 -0.00004 0.00000 0.00008 0.00082 0.00042 0.00041 0.00001 -0.00057 -0.00040 -0.00002 0.00015 -0.00051 -0.00034 -0.00001 0.00016 0.00001 0.00012 0.00008 0.00037 0.00047 0.00043 0.00010 0.00021 0.00017 0.00003 0.00019 -0.00013 0.00002 0.00003 0.00007 -0.00014 -0.00010 -0.00004 -0.00008 -0.00019 -0.00023 -0.00091 -0.00090 -0.00093 -0.00075 -0.00075 -0.00077 2.65049 2.77313 2.65252 2.83929 2.81759 2.81492 2.84484 2.93033 2.13036 2.62997 2.93743 2.08963 2.09183 2.85237 2.74205 2.94014 2.09585 2.09069 2.09490 2.09859 2.91169 2.09190 2.09500 2.08303 2.11904 2.72789 2.68309 2.66543 2.91028 2.12035 2.08509 2.66864 2.07300 2.66350 2.07083 2.08659 2.08750 2.08896 2.70561 2.87451 2.07363 2.08635 2.09196 2.09191 2.12701 1.88763 2.22574 1.88944 1.95852 1.95412 1.90210 2.01871 1.89522 1.86504 1.90588 1.87458 2.13340 1.92863 2.22104 1.92232 1.93299 1.89814 1.89544 1.93023 1.88455 2.13048 1.86048 2.28974 1.97778 1.89143 1.90962 1.90466 1.91356 1.86319 1.92693 1.94818 1.91373 1.91078 1.91239 1.85021 1.91226 1.92186 1.91348 1.91361 1.91153 1.89095 1.94747 1.90766 1.93489 1.88264 1.91063 1.87853 1.86848 2.33999 2.07469 1.87922 2.27709 2.12687 1.97794 1.94084 1.87314 1.91702 1.88609 1.86392 2.09577 2.09788 2.08953 2.05408 2.12391 2.10519 1.92074 1.96940 1.91807 1.88980 1.89309 1.87060 2.08462 2.11194 2.08663 2.13022 2.08071 2.07226 1.94449 1.94588 1.94581 1.87801 1.87795 1.86792 0.25574 -2.87072 3.10874 -0.01773 -0.40037 -2.50643 1.69787 3.08920 0.98315 -1.09574 0.02463 -3.11439 2.85652 -0.28250 0.95822 3.05902 -1.11618 3.12356 -1.05882 1.04916 -1.19638 3.00607 0.93814 2.91883 0.83810 -1.22983 2.97766 -1.13590 0.89679 -1.17663 0.99299 3.02567 -0.52230 2.60149 -2.71526 0.40853 1.54543 -1.61397 -3.01111 1.17505 -0.89323 -0.89031 -2.98734 1.22757 1.15298 -0.94405 -3.01233 3.07708 0.00342 -0.04843 -3.12210 1.11639 -1.00027 -3.02562 -3.04724 1.11929 -0.90606 -0.98224 -3.09890 1.15894 0.18170 2.31131 -1.92699 -3.04644 -0.91683 1.12806 0.01171 -3.13739 -3.05338 0.08071 -0.70500 -2.85650 1.40449 1.40420 -0.74730 -2.76950 -2.84400 1.28769 -0.73451 0.87099 2.96651 -1.27741 2.98205 -1.20562 0.83364 -1.22845 0.86707 2.90633 -0.02244 3.11685 3.12531 -0.01859 -3.12285 0.01497 0.01055 -3.13482 -3.13051 0.00884 0.01397 -3.12987 -0.91421 1.19871 -2.99789 -3.09672 -0.98379 1.10279 1.15922 -3.01104 -0.92446 0.00120 3.14141 -3.13663 0.00358 -0.00165 3.13782 -3.14102 -0.00156 -0.00590 3.13780 3.13706 -0.00242 -0.00443 2.09398 -2.10272 3.13578 -1.04900 1.03748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000012 0.003091 0.000484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.858610e-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 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 19 19 19 4 9 12 3 10 13 4 5 20 6 7 21 22 8 11 8 23 24 25 26 10 27 28 29 30 12 14 15 16 31 32 17 33 18 34 35 36 37 18 19 38 39 40 41 1.4026 1.4675 1.4037 1.5026 1.4909 1.4896 1.5054 1.5507 1.1273 1.3917 1.5544 1.1058 1.107 1.5094 1.451 1.5558 1.1091 1.1064 1.1086 1.1106 1.5408 1.107 1.1086 1.1023 1.1213 1.4436 1.4198 1.4105 1.54 1.122 1.1034 1.4122 1.097 1.4095 1.0958 1.1042 1.1046 1.1054 1.4317 1.5211 1.0973 1.1041 1.107 1.107 -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 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 A79 A80 A81 A82 A83 A84 4 4 9 3 3 10 2 2 2 4 4 5 1 1 3 3 3 3 7 7 21 4 4 8 5 5 5 8 8 23 6 6 6 7 7 25 1 1 1 10 10 27 2 2 2 9 9 29 6 6 12 1 1 11 2 2 2 16 16 31 11 11 17 12 12 18 13 13 13 35 35 36 14 14 18 15 15 17 17 17 17 39 39 40 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 12 12 10 13 13 4 5 20 5 20 20 3 6 6 7 21 22 21 22 22 8 11 11 8 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 12 14 14 11 15 15 16 31 32 31 32 32 17 33 33 18 34 34 35 36 37 36 37 37 18 19 19 17 38 38 39 40 41 40 41 41 121.8639 108.152 127.5161 108.2558 112.229 111.9752 108.9825 115.663 108.5864 106.8619 109.1978 107.4056 122.23 110.5026 127.2609 110.1465 110.7522 108.7634 108.6047 110.583 107.9692 122.0628 106.6002 131.1967 113.3086 108.3787 109.4106 109.1369 109.6397 106.7489 110.4075 111.6176 109.6557 109.4835 109.5655 106.0061 109.5653 110.1138 109.6352 109.635 109.531 108.3411 111.5834 109.3027 110.8647 107.8592 109.4714 107.6313 107.0548 134.0709 118.8729 107.6702 130.4714 121.8583 113.333 111.2181 107.3201 109.8306 108.0575 106.7887 120.0764 120.197 119.7262 117.6914 121.6869 120.6215 110.0598 112.8337 109.9005 108.2702 108.4629 107.1796 119.4421 121.0046 119.5532 122.0514 119.2159 118.7325 111.4155 111.4902 111.4877 107.5995 107.5951 107.0245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 9 9 12 12 4 4 4 12 12 12 4 4 9 9 10 10 10 13 13 13 3 3 3 13 13 13 3 3 3 10 10 10 2 2 5 5 20 20 2 2 2 4 4 4 20 20 20 1 1 3 3 3 3 3 21 21 21 22 22 22 4 4 4 11 11 11 4 4 8 8 5 5 5 23 23 23 24 24 24 1 1 1 27 27 27 28 28 28 6 6 14 14 6 6 12 12 1 1 11 11 2 2 2 31 31 31 32 32 32 11 11 33 33 12 12 34 34 14 14 19 19 14 14 14 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 4 4 4 4 9 9 9 9 9 9 12 12 12 12 3 3 3 3 3 3 10 10 10 10 10 10 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 3 6 3 6 10 27 28 10 27 28 11 15 11 15 4 5 20 4 5 20 9 29 30 9 29 30 16 31 32 16 31 32 1 6 1 6 1 6 7 21 22 7 21 22 7 21 22 8 11 8 11 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 12 14 12 14 6 25 26 6 25 26 6 25 26 2 29 30 2 29 30 2 29 30 1 15 1 15 17 33 17 33 18 34 18 34 35 36 37 35 36 37 35 36 37 18 19 18 19 17 38 17 38 15 38 15 38 39 40 41 39 40 14.7027 -164.4307 178.1139 -1.0195 -22.9735 -143.633 97.2589 177.0272 56.3677 -62.7404 1.4429 -178.4352 163.6424 -16.2356 54.9071 175.2778 -63.9449 178.9964 -60.6329 60.1444 -68.5397 172.251 53.7643 167.2192 48.0098 -70.4768 170.5957 -65.0861 51.3779 -67.4099 56.9083 173.3724 -29.9573 149.0228 -155.6064 23.3738 88.5119 -92.508 -172.5035 67.3365 -51.1629 -50.9887 -171.1487 70.352 66.0832 -54.0768 -172.5761 176.3116 0.1704 -2.7674 -178.9086 63.9694 -57.3153 -173.3577 -174.5824 64.133 -51.9095 -56.2797 -177.5643 66.3932 10.4374 132.4585 -110.3801 -174.4795 -52.4584 64.703 0.7149 -179.7438 -174.9382 4.6031 -40.4231 -163.6931 80.4483 80.4343 -42.8358 -158.6944 -162.969 73.761 -42.0976 49.9131 169.9755 -73.1879 170.863 -69.0746 47.7619 -70.3827 49.6797 166.5162 -1.3326 178.5582 179.0438 -1.0654 -178.8934 0.8803 0.6058 -179.6205 -179.3358 0.5255 0.801 -179.3377 -52.3812 68.6745 -171.7705 -177.4498 -56.3941 63.1608 66.4123 -172.532 -52.977 0.0669 179.9786 -179.7078 0.2038 -0.0964 179.7796 -179.9592 -0.0832 -0.3359 179.7876 179.7512 -0.1254 -0.2017 120.0282 -120.4241 179.7099 -60.0603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 AuxInfo=1/0/N:16,19,13,7,8,5,18,15,10,9,14,17,6,11,12,3,4,2,1/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:41NNCC3CC3CCCCC3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s1;s2s9;s6;s1s11;s2;s11;s12;s13;s14;s15s17;s17;s3;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s16;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876035 0.000000 2.561143 1.509432 0.000000 1.416574 2.449849 1.497873 0.000000 3.761623 2.533613 1.548953 2.440836 0.000000 2.305170 3.720301 2.569125 1.382813 2.838492 0.000000 4.228236 3.878959 2.533680 2.818210 1.538925 2.505139 0.000000 3.722558 4.400495 3.071438 2.518057 2.578114 1.485120 1.544812 0.000000 1.479482 2.507430 2.997937 2.489208 4.314352 3.636182 5.183576 4.948419 0.000000 2.470438 1.503640 2.466146 2.800070 3.848364 4.171093 4.979031 5.210492 1.545057 0.000000 2.313146 4.622584 3.735563 2.274899 4.222673 1.445253 3.918813 2.655738 3.696709 4.688649 0.000000 1.419820 4.200419 3.716007 2.276116 4.626918 2.321781 4.743452 3.779027 2.580071 3.844651 1.441261 0.000000 4.321823 1.501700 2.486011 3.792583 3.067988 4.992350 4.499983 5.402507 3.837606 2.472343 6.035690 5.676740 0.000000 3.632054 6.009959 5.090759 3.661351 5.402013 2.616801 4.844388 3.369674 4.957292 6.058135 1.402323 2.454731 7.419896 0.000000 2.564023 5.344582 5.050862 3.657503 6.010432 3.661050 6.127255 5.066913 3.258709 4.721520 2.481989 1.403615 6.817200 2.861993 0.000000 5.210202 2.482659 3.812114 4.924057 4.286974 6.140366 5.802589 6.624436 4.364622 3.078717 7.045538 6.524697 1.528912 8.411384 7.512004 0.000000 4.180817 6.834015 6.106315 4.615763 6.598946 3.817660 6.178038 4.737044 5.315956 6.625770 2.407967 2.784445 8.302620 1.392223 2.451564 9.177745 0.000000 3.759320 6.545459 6.081813 4.606232 6.847234 4.215222 6.712821 5.429392 4.610550 6.054034 2.800163 2.387328 8.033694 2.446461 1.386245 8.773456 1.421302 0.000000 5.676666 8.301344 7.523386 6.048299 7.893818 5.118449 7.317875 5.804889 6.797054 8.121907 3.788935 4.280269 9.763435 2.509988 3.798618 10.639867 1.496672 2.509172 0.000000 3.058459 2.187520 1.124613 2.141905 2.191771 3.094910 2.805499 3.496690 3.536358 2.811174 4.237557 4.221848 2.730027 5.551732 5.518567 4.211830 6.566307 6.544982 7.963959 0.000000 4.669357 2.840967 2.194429 3.415306 1.104346 3.913603 2.183493 3.527617 5.028587 4.257776 5.309789 5.654545 2.792597 6.491628 7.030802 3.993445 7.695526 7.919271 8.989329 2.519156 0.000000 3.911101 2.709488 2.181630 2.739926 1.109052 3.033856 2.186036 2.826277 4.338854 4.055969 4.261698 4.648283 3.360518 5.374217 5.961968 4.259056 6.516979 6.757830 7.780410 3.106325 1.770767 0.000000 4.514411 4.203586 2.765737 3.167529 2.173842 2.968702 1.107310 2.175340 5.501003 5.167719 4.330038 5.099159 4.675899 5.248105 6.469145 6.112193 6.560865 7.074996 7.693230 2.572153 2.530621 3.097064 0.000000 5.258112 4.693630 3.490477 3.854188 2.171521 3.421387 1.105867 2.176298 6.167542 5.923091 4.764676 5.699216 5.135004 5.528075 7.059322 6.342800 6.895872 7.551119 7.921012 3.783177 2.470787 2.538277 1.768692 0.000000 4.374220 5.326532 3.907009 3.293836 3.499649 2.143349 2.185026 1.108271 5.721176 6.025997 2.978757 4.246452 6.288649 3.354365 5.426680 7.590799 4.729590 5.598632 5.622926 4.086209 4.337563 3.884959 2.376936 2.639332 0.000000 4.284521 4.908295 3.772100 3.191410 3.038258 2.122387 2.188326 1.110949 5.423785 5.797248 2.977624 4.165794 5.925122 3.435540 5.348864 6.991493 4.769989 5.570134 5.706063 4.394832 3.962931 2.889963 3.059518 2.384928 1.772429 0.000000 2.121019 3.470392 3.955883 3.373854 5.354119 4.424038 6.139843 5.819213 1.111468 2.193772 4.226757 2.901288 4.656631 5.354887 3.149081 5.086454 5.469473 4.532026 6.904612 4.300400 6.047503 5.439016 6.355623 7.162956 6.483292 6.339307 0.000000 2.139377 2.814353 3.501283 2.987099 4.552800 3.969969 5.512987 5.216144 1.115584 2.191614 3.949689 2.890855 4.129119 5.112757 3.420239 4.364869 5.404115 4.685848 6.835386 4.271840 5.282113 4.298247 6.020107 6.391323 6.092090 5.473302 1.799779 0.000000 3.420192 2.130969 3.422020 3.846377 4.655062 5.198009 5.922032 6.216159 2.170292 1.112586 5.653399 4.706632 2.634670 6.993837 5.412470 2.656896 7.465836 6.774385 8.951644 3.782880 4.924100 4.730180 6.155203 6.797846 7.080881 6.720133 2.555886 2.455912 0.000000 2.805231 2.188117 2.734500 3.124775 4.230599 4.467588 5.193156 5.486465 2.186649 1.112181 4.993929 4.168825 2.814391 6.346418 5.017964 3.633074 6.911357 6.338681 8.396815 2.617146 4.557890 4.686841 5.144009 6.193186 6.154464 6.237239 2.468185 3.104267 1.789662 0.000000 4.650074 2.188715 2.889891 4.199462 3.672068 5.433744 4.922439 5.872138 4.186130 2.689796 6.461450 6.052191 1.111500 7.854587 7.162654 2.179602 8.717580 8.408582 10.188223 2.689201 3.327150 4.205556 4.849467 5.618785 6.633000 6.546324 4.827876 4.704358 2.865175 2.578273 0.000000 4.857602 2.129578 2.590955 4.026862 2.578389 5.019949 3.986526 5.115872 4.632043 3.415404 6.232066 6.123103 1.114771 7.565768 7.369228 2.164375 8.582910 8.489275 9.995383 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6.568081 7.040073 7.733872 2.538501 2.517363 3.101669 0.000000 5.259427 4.753155 3.501234 3.866773 2.187066 3.453654 1.106354 2.191255 6.235433 5.919772 4.819106 5.739305 5.163934 5.621834 7.115094 6.528006 7.012287 7.640748 8.065062 3.765394 2.452127 2.576557 1.778004 0.000000 4.414454 5.388297 3.973803 3.339380 3.528249 2.177157 2.190876 1.108562 5.782357 6.046794 3.023231 4.292513 6.351115 3.416679 5.486440 7.736137 4.812462 5.671477 5.718932 4.191806 4.344585 3.888658 2.413344 2.616666 0.000000 4.283541 4.912915 3.763237 3.196441 3.017084 2.153885 2.193417 1.110553 5.505758 5.802424 3.060707 4.233238 5.885557 3.565102 5.439014 7.085839 4.922250 5.695779 5.884859 4.412013 3.934614 2.848268 3.079926 2.418805 1.772336 0.000000 2.120429 3.452721 3.904432 3.345843 5.364489 4.405290 6.090797 5.817509 1.107008 2.178502 4.208307 2.888645 4.639707 5.344198 3.141078 5.074252 5.486535 4.541676 6.947878 4.150870 6.051889 5.546947 6.166709 7.150822 6.470674 6.385110 0.000000 2.115628 2.844681 3.568169 3.079343 4.741208 4.107019 5.683648 5.402775 1.108626 2.178370 4.048783 2.920115 4.114402 5.215539 3.375425 4.359457 5.487191 4.695751 6.947096 4.260156 5.475109 4.576052 6.070081 6.621913 6.267277 5.693717 1.796354 0.000000 3.389440 2.127097 3.386855 3.835096 4.693630 5.205803 5.925109 6.244701 2.151963 1.102313 5.646791 4.679344 2.624665 6.999656 5.366851 2.639334 7.483417 6.759473 8.995710 3.650008 4.978639 4.843677 6.053671 6.832261 7.112261 6.753902 2.544175 2.415382 0.000000 2.823629 2.161277 2.634543 3.065193 4.135819 4.401058 5.047461 5.404419 2.187066 1.121310 4.944284 4.144673 2.833707 6.310946 5.013847 3.635571 6.915555 6.345920 8.422304 2.409275 4.453615 4.659135 4.893086 6.049518 6.086977 6.157782 2.439510 3.095124 1.794769 0.000000 4.660559 2.165064 2.806179 4.163862 3.519891 5.388582 4.783316 5.788804 4.216610 2.728829 6.435098 6.043942 1.122018 7.845767 7.167008 2.191565 8.744966 8.430440 10.236123 2.577828 3.152148 4.060195 4.693164 5.445115 6.586982 6.407101 4.850779 4.727099 2.913739 2.631882 0.000000 4.813391 2.101153 2.628784 4.033073 2.605107 5.044422 4.085212 5.162643 4.603198 3.399955 6.227701 6.084011 1.103373 7.580935 7.308324 2.154649 8.598875 8.460606 10.036227 2.964512 2.105371 2.793496 4.364877 4.514480 6.097805 5.515515 5.514200 4.822746 3.667478 3.765592 1.786486 0.000000 4.486373 6.627481 5.577799 4.250981 5.642215 2.982351 4.817936 3.276053 5.892675 6.840196 2.187682 3.466327 7.958931 1.096973 3.971015 9.088145 2.175750 3.451435 2.762055 6.031101 6.689589 5.630945 5.183954 5.365154 3.007479 3.266436 6.331950 6.134367 7.818862 7.061969 8.361621 7.967761 0.000000 2.900349 5.431910 5.440902 4.213159 6.599109 4.519332 6.890679 6.006253 3.061918 4.572921 3.494422 2.194092 6.847599 3.969837 1.095839 7.367907 3.476981 2.181952 4.733547 5.867326 7.550067 6.590084 7.108550 7.897581 6.446619 6.359671 2.676108 3.128744 5.058669 4.901623 7.213285 7.510584 5.066758 0.000000 5.200933 2.740146 4.100322 5.030492 4.522401 6.193471 6.067954 6.724968 4.389688 3.398886 6.987430 6.429769 2.181151 8.314657 7.326251 1.104189 9.034429 8.578438 10.490310 4.697059 4.428988 4.241937 6.513055 6.592693 7.773565 6.893657 5.194983 4.119765 2.962497 4.206496 3.108756 2.533093 8.915448 7.232216 0.000000 5.224835 2.905375 4.322840 5.276176 5.178135 6.614420 6.641044 7.329945 4.156980 2.884397 7.330120 6.561905 2.216354 8.716990 7.363630 1.104648 9.344486 8.726537 10.853023 4.554546 5.048578 5.240922 6.815736 7.326988 8.277038 7.736537 4.658608 4.181993 2.117471 3.362301 2.545653 3.097446 9.420835 7.103624 1.790043 0.000000 6.223615 3.470817 4.645179 5.891353 4.998240 7.100289 6.503649 7.471858 5.444282 4.095864 8.067393 7.569994 2.180040 9.454787 8.558208 1.105428 10.271829 9.853265 11.758216 4.871520 4.536574 5.023027 6.724392 6.952858 8.434496 7.792080 6.130517 5.464664 3.653824 4.505600 2.545519 2.442886 10.001847 8.465093 1.792850 1.778643 0.000000 4.700223 7.450720 7.122420 5.668502 7.976263 5.343746 7.857373 6.590330 5.352316 6.845651 3.924697 3.410550 8.930143 3.441686 2.168058 9.589821 2.182742 1.097308 2.733405 7.573578 9.037041 7.897838 8.124121 8.736123 6.734667 6.756746 5.122118 5.357273 7.455101 7.135436 9.332857 9.422441 4.346678 2.503285 9.366175 9.456718 10.680507 0.000000 6.189620 8.669249 7.777596 6.343124 7.984473 5.233316 7.220276 5.677544 7.439544 8.644953 4.074373 4.877064 10.083284 2.657908 4.664791 11.090802 2.181507 3.476577 1.104051 8.224292 9.053004 7.898208 7.547497 7.744500 5.344440 5.569839 7.639400 7.560777 9.533836 8.880367 10.502673 10.193462 2.402713 5.625482 10.848933 11.304951 12.071917 3.807893 0.000000 6.228293 8.962944 8.203621 6.713035 8.720078 5.855379 8.098582 6.631801 7.313358 8.637386 4.504525 4.849764 10.421154 3.289070 4.212478 11.358888 2.184701 2.874585 1.107019 8.545521 9.791607 8.729874 8.287773 8.793301 6.346341 6.736304 7.251030 7.495787 9.458704 8.780369 10.754183 10.710899 3.533216 4.965067 11.185950 11.401554 12.392596 2.792685 1.784241 0.000000 6.237392 8.816066 8.197372 6.713640 8.582865 5.851355 8.108432 6.597395 7.244538 8.625882 4.505915 4.854165 10.286296 3.291288 4.211858 11.090323 2.184652 2.870677 1.106997 8.757008 9.685843 8.366787 8.526087 8.724867 6.518674 6.433366 7.339710 7.170807 9.370316 8.989666 10.794437 10.511734 3.535247 4.963001 10.748807 11.198364 12.130174 2.784348 1.784173 1.780033 0.000000 0.7702625 0.2334093 0.1845760 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= 228 228 228 228 228 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 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= 12561 NPrTT= 63300 LenC2= 11303 LenP2D= 36539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.14D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -769.102047112095 -769.195805867799 -0.093758755704 -769.386516675302 -0.190710807503 -768.874477027428 0.512039647874 -769.395381678724 -0.520904651296 -769.455468656523 -0.060086977799 -769.455834983180 -0.000366326657 -769.455888699722 -0.000053716542 -769.455895882959 -0.000007183237 -769.455865458717 0.000030424242 -769.455865666570 -0.000000207853 -769.455865701754 -0.000000035184 -769.455865918820 -0.000000217066 -769.455865935625 -0.000000016805 -769.455865936074 -0.000000000450 -769.455865936187 -0.000000000113 -769.455865936194 -0.000000000006 -769.455865936 17 7.658054396849e+02 -4.669549963082e+03 1.693049964159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.31330412e-01 1.75241503e-01 -1.57733502e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000761719 -0.005101469 0.013253006 -0.002332526 -0.000812118 -0.014923338 -0.002189974 0.004769827 0.008116338 0.003343379 0.005741020 -0.005393761 -0.001648502 0.000882068 0.001569712 0.001209396 0.008384385 -0.000526181 -0.002323529 -0.008456489 -0.002157428 0.004608579 -0.010244108 0.003180744 0.002344733 0.004674253 -0.002406786 -0.000326024 0.001662277 0.010538881 -0.012925508 0.006399759 -0.000861306 -0.007804422 -0.003864887 -0.008480450 0.004834924 -0.005428169 0.010345873 -0.004923589 -0.004067988 0.000025699 -0.016300096 0.003880036 -0.001518004 -0.002372459 0.000470604 0.003300356 0.008617087 0.002773130 0.000769305 0.009904063 -0.002579993 0.002255541 0.009501695 -0.002570306 0.001119410 -0.003447839 0.000930631 0.001264994 0.000300013 -0.002643736 -0.002172537 0.001075744 0.002301567 -0.001962988 -0.000912842 0.001051288 -0.001127434 -0.000126914 -0.000802576 -0.000118561 -0.000256978 -0.002126460 0.000563368 -0.000101148 -0.001294274 -0.000227599 -0.002403271 -0.002040821 0.000862234 -0.000642434 -0.001998325 -0.003769640 0.004469062 -0.003524547 -0.001494962 -0.000094377 -0.002668626 -0.003951889 0.001227766 0.000798734 -0.004689811 0.002143243 0.007298549 -0.001017259 0.003874096 -0.006027721 0.000955809 -0.000879349 0.007575719 -0.000837658 0.002149049 -0.002379513 0.002059076 -0.000945981 0.006045043 -0.002471839 -0.007106389 -0.000809882 -0.001132122 0.004517927 0.003805418 0.000239662 -0.000613510 -0.004678358 0.000230216 0.004101591 0.002139068 -0.003272267 0.003217030 0.002536989 0.003863596 0.016300096 0.004726304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.462726890715 -769.462741580594 -0.000014689879 -769.462741383425 0.000000197168 -769.462741656983 -0.000000273558 -769.462741670332 -0.000000013349 -769.462741673319 -0.000000002987 -769.462741673535 -0.000000000216 -769.462741673546 -0.000000000011 -769.462741673550 -0.000000000004 -769.462741674 9 7.654301774052e+02 -4.656199835992e+03 1.686546159759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.15914 0.83103 0.81882 0.73146 0.96857 0.97075 1.15891 0.10190 0.08450 0.41103 1.15948 0.83075 0.83247 0.80524 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0.23363 0.26742 1.17432 0.81408 0.74429 0.53907 0.91395 0.92757 0.79314 0.03463 0.16454 0.26805 1.17424 0.81434 0.72511 0.68783 0.90513 0.89316 0.91045 0.20370 0.18010 0.21469 1.17440 0.81405 0.75378 0.38995 0.89377 0.90731 0.77551 -0.11728 -0.26324 0.21141 1.17438 0.81407 0.74712 0.56668 0.91409 0.91426 0.78377 0.11689 0.07412 0.26239 1.17420 0.81431 0.72265 0.73520 0.88087 0.92633 0.91988 0.17130 0.25677 0.23001 0.50886 0.30260 0.51682 0.28482 0.51014 0.26413 0.51371 0.27917 0.51474 0.27734 0.51299 0.27278 0.51225 0.27078 0.51341 0.27661 0.51171 0.25728 0.51626 0.26883 0.50965 0.29958 0.51126 0.31636 0.51882 0.25872 0.51713 0.24645 0.51639 0.25513 0.50814 0.25882 0.51340 0.27715 0.50950 0.27465 0.51650 0.26176 0.51210 0.26663 0.50898 0.26715 0.50901 0.26733 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.236099 -0.119230 -0.060243 0.176972 -0.470584 0.090437 -0.428869 -0.515644 -0.396982 -0.375866 0.176610 0.204266 -0.304829 -0.632811 -0.373641 -0.708742 0.460347 -0.367754 -0.831513 0.188543 0.198361 0.225734 0.207129 0.207919 0.214224 0.216978 0.209987 0.231011 0.214910 0.190766 0.172377 0.222461 0.236420 0.228481 0.233045 0.209448 0.215846 0.221732 0.221267 0.223874 0.223664 0.00000 -1.07457405e+00 2.18524152e-01 -2.18533744e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7313 0.5554 -0.5555 2.8420 -104.8550 -103.0798 -118.7630 -1.2525 2.9225 -1.3871 4.0443 5.8195 -9.8638 -1.2525 2.9225 -1.3871 14.8903 10.9226 2.8443 7.8463 2.0565 2.4136 0.2758 -2.6500 0.3267 1.9011 -5759.8018 -1780.0830 -263.5469 52.5125 3.5909 26.6160 -15.8882 -6.7706 -1.7774 -1271.4839 -1093.0179 -360.8410 -6.7076 -1.6812 8.6116 0 -769.4627417 3.61E-9 2.505E-5 3.0068208,4.326637,-7.3334578,-0.9312026,2.1727977,-1.0313009 C01 [X(C17H22N2)] -1.074574 0.2185242 -0.2185337 @ 0.000044497 -0.000018290 0.000063511 0.000048022 -0.000046259 -0.000008729 -0.000052155 0.000039871 0.000046749 0.000002376 0.000043183 -0.000005572 -0.000032029 -0.000013788 0.000046628 -0.000023176 -0.000011071 -0.000035989 -0.000029327 -0.000013135 -0.000004452 0.000063322 -0.000056756 0.000013949 -0.000010688 0.000048335 -0.000050867 0.000003331 0.000057822 0.000040270 -0.000017254 0.000026013 0.000052114 -0.000001218 -0.000060218 -0.000061182 -0.000013124 -0.000036419 0.000010116 -0.000028343 -0.000009496 0.000006184 -0.000036486 0.000027410 -0.000008352 0.000011844 0.000057913 0.000032384 -0.000001964 0.000007525 0.000006882 0.000002768 -0.000012295 0.000011030 0.000059204 -0.000033116 0.000007015 -0.000004784 -0.000003151 -0.000019697 -0.000008044 0.000000101 -0.000018778 0.000001104 0.000023281 -0.000025184 0.000003900 0.000021153 -0.000001153 -0.000002743 0.000011696 -0.000001398 -0.000013174 -0.000006023 -0.000013603 0.000000450 0.000018480 -0.000019587 0.000010245 -0.000012561 0.000009187 -0.000010052 -0.000012035 0.000004988 -0.000006301 -0.000011769 -0.000007697 -0.000000932 -0.000002823 -0.000025621 0.000020081 0.000009119 -0.000023952 0.000003370 -0.000012751 0.000006330 0.000013656 -0.000002867 0.000001212 0.000022155 -0.000002912 0.000004786 0.000007776 -0.000014545 -0.000015210 -0.000006075 0.000007266 -0.000005219 0.000001143 -0.000000087 -0.000018007 0.000003059 0.000000653 0.000006935 -0.000016048 -0.000000385 0.000004571 -0.000003854 -0.000008492 0.000003932 -0.000004530 0.000001421 -0.000008523 232.19529999999992 AuxInfo=1/0/N:16,19,13,7,8,5,18,15,10,9,14,17,6,11,12,3,4,2,1/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:41NNCC3CC3CCCCC3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s1;s2s9;s6;s1s11;s2;s11;s12;s13;s14;s15s17;s17;s3;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s16;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000206793 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:16,19,13,7,8,5,18,15,10,9,14,17,6,11,12,3,4,2,1/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:41NNCC3CC3CCCCC3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s1;s2s9;s6;s1s11;s2;s11;s12;s13;s14;s15s17;s17;s3;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s16;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15789.inp" -scrdir="/scratch/" chk=000206793-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 000206793 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000164 0.000031 0.066061 0.012227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.577135e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1434.7607999670 234 544 234 69 69 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 0 232.19529999999992 AuxInfo=1/0/N:16,19,13,7,8,5,18,15,10,9,14,17,6,11,12,3,4,2,1/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:41NNCC3CC3CCCCC3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s1;s2s9;s6;s1s11;s2;s11;s12;s13;s14;s15s17;s17;s3;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s16;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.832860 0.000000 2.546721 1.502575 0.000000 1.402609 2.448582 1.505411 0.000000 3.758273 2.584646 1.550659 2.454598 0.000000 2.295968 3.740523 2.596140 1.391686 2.870381 0.000000 4.211108 3.920810 2.545798 2.814667 1.554409 2.517226 0.000000 3.731106 4.441527 3.106013 2.538738 2.598177 1.509379 1.555804 0.000000 1.467471 2.507414 2.997668 2.508772 4.381847 3.671967 5.214879 5.009371 0.000000 2.458039 1.490943 2.425738 2.786018 3.857297 4.168856 4.955300 5.219425 1.540809 0.000000 2.298782 4.623774 3.753196 2.279498 4.262632 1.451029 3.941229 2.696068 3.715144 4.678968 0.000000 1.403698 4.174619 3.712198 2.272537 4.654871 2.327669 4.750340 3.813889 2.575405 3.825172 1.443569 0.000000 4.293812 1.489567 2.483947 3.792735 3.075593 5.007444 4.531563 5.428195 3.828858 2.470595 6.034187 5.651792 0.000000 3.631687 6.029351 5.132266 3.685663 5.469755 2.643339 4.901285 3.435755 4.982563 6.061927 1.419806 2.465583 7.436799 0.000000 2.555366 5.304962 5.045294 3.658293 6.043962 3.676023 6.144906 5.114789 3.229596 4.694819 2.494529 1.410460 6.777172 2.874064 0.000000 5.191030 2.531329 3.864334 4.975449 4.433207 6.228173 5.952926 6.753849 4.363069 3.077533 7.099070 6.526094 1.540021 8.484435 7.475504 0.000000 4.207832 6.863827 6.164009 4.662982 6.688944 3.868754 6.253851 4.824640 5.351840 6.648935 2.453518 2.824922 8.329426 1.412180 2.485593 9.242839 0.000000 3.771321 6.538803 6.107837 4.631166 6.911097 4.248364 6.760764 5.498713 4.613683 6.053589 2.827533 2.413224 8.024372 2.455956 1.409461 8.778925 1.431718 0.000000 5.728044 8.357218 7.606466 6.118353 8.008257 5.189785 7.419485 5.911581 6.858715 8.169860 3.855527 4.345515 9.815171 2.553601 3.863138 10.734699 1.521080 2.551819 0.000000 3.059695 2.146716 1.127323 2.157134 2.172839 3.139236 2.808210 3.553983 3.466085 2.690993 4.268072 4.216355 2.731062 5.612069 5.509794 4.207693 6.636774 6.574603 8.063317 0.000000 4.669824 2.923854 2.200543 3.427686 1.105773 3.937345 2.176156 3.533519 5.097712 4.275089 5.342421 5.677802 2.847819 6.552111 7.059738 4.201381 7.779282 7.978044 9.097537 2.473486 0.000000 3.922967 2.773638 2.175834 2.765907 1.106983 3.071917 2.202605 2.832127 4.478172 4.123209 4.323238 4.712098 3.334842 5.459155 6.034889 4.425230 6.632828 6.857137 7.918062 3.086615 1.789809 0.000000 4.431881 4.194203 2.741705 3.103258 2.175633 2.930515 1.109085 2.186764 5.419639 5.050024 4.286113 5.021459 4.703866 5.248049 6.397749 6.216304 6.568081 7.040073 7.733872 2.538500 2.517363 3.101669 0.000000 5.259427 4.753155 3.501235 3.866772 2.187067 3.453655 1.106354 2.191255 6.235433 5.919771 4.819105 5.739305 5.163934 5.621834 7.115093 6.528005 7.012287 7.640748 8.065062 3.765394 2.452127 2.576556 1.778004 0.000000 4.414454 5.388297 3.973804 3.339381 3.528250 2.177158 2.190877 1.108563 5.782357 6.046794 3.023231 4.292513 6.351116 3.416679 5.486440 7.736138 4.812462 5.671477 5.718932 4.191806 4.344586 3.888659 2.413345 2.616667 0.000000 4.283541 4.912916 3.763238 3.196442 3.017084 2.153886 2.193417 1.110553 5.505759 5.802424 3.060707 4.233239 5.885557 3.565102 5.439014 7.085838 4.922250 5.695780 5.884859 4.412014 3.934615 2.848268 3.079926 2.418805 1.772336 0.000000 2.120430 3.452721 3.904431 3.345843 5.364489 4.405290 6.090796 5.817509 1.107008 2.178502 4.208307 2.888645 4.639707 5.344198 3.141078 5.074252 5.486535 4.541676 6.947877 4.150870 6.051889 5.546947 6.166709 7.150822 6.470674 6.385110 0.000000 2.115629 2.844681 3.568169 3.079343 4.741208 4.107019 5.683647 5.402775 1.108627 2.178370 4.048783 2.920115 4.114402 5.215539 3.375425 4.359457 5.487191 4.695752 6.947096 4.260156 5.475109 4.576052 6.070081 6.621912 6.267278 5.693717 1.796354 0.000000 3.389440 2.127097 3.386855 3.835096 4.693630 5.205803 5.925109 6.244700 2.151963 1.102313 5.646791 4.679345 2.624665 6.999656 5.366851 2.639333 7.483418 6.759474 8.995710 3.650008 4.978639 4.843677 6.053671 6.832261 7.112262 6.753903 2.544176 2.415383 0.000000 2.823629 2.161277 2.634542 3.065193 4.135819 4.401058 5.047460 5.404419 2.187066 1.121310 4.944284 4.144674 2.833707 6.310946 5.013847 3.635570 6.915555 6.345921 8.422304 2.409275 4.453614 4.659135 4.893086 6.049518 6.086978 6.157782 2.439511 3.095124 1.794769 0.000000 4.660559 2.165064 2.806180 4.163862 3.519891 5.388583 4.783315 5.788804 4.216610 2.728829 6.435098 6.043943 1.122018 7.845767 7.167009 2.191564 8.744967 8.430440 10.236123 2.577829 3.152147 4.060195 4.693164 5.445115 6.586982 6.407102 4.850780 4.727099 2.913739 2.631882 0.000000 4.813391 2.101153 2.628784 4.033073 2.605106 5.044422 4.085211 5.162642 4.603199 3.399955 6.227701 6.084012 1.103373 7.580936 7.308324 2.154649 8.598875 8.460607 10.036227 2.964512 2.105370 2.793497 4.364877 4.514479 6.097805 5.515515 5.514201 4.822747 3.667478 3.765591 1.786486 0.000000 4.486373 6.627481 5.577799 4.250981 5.642216 2.982351 4.817936 3.276054 5.892675 6.840196 2.187683 3.466326 7.958931 1.096973 3.971014 9.088144 2.175749 3.451434 2.762054 6.031101 6.689589 5.630945 5.183954 5.365154 3.007479 3.266436 6.331949 6.134366 7.818862 7.061969 8.361621 7.967761 0.000000 2.900350 5.431910 5.440901 4.213159 6.599109 4.519331 6.890678 6.006253 3.061919 4.572921 3.494422 2.194091 6.847599 3.969837 1.095839 7.367907 3.476980 2.181952 4.733547 5.867326 7.550067 6.590084 7.108550 7.897581 6.446619 6.359671 2.676108 3.128744 5.058670 4.901623 7.213286 7.510585 5.066757 0.000000 5.200933 2.740147 4.100323 5.030492 4.522401 6.193472 6.067954 6.724969 4.389689 3.398886 6.987430 6.429770 2.181151 8.314657 7.326251 1.104188 9.034430 8.578439 10.490310 4.697060 4.428989 4.241938 6.513055 6.592693 7.773566 6.893658 5.194984 4.119766 2.962497 4.206496 3.108756 2.533094 8.915448 7.232217 0.000000 5.224835 2.905375 4.322840 5.276176 5.178135 6.614420 6.641044 7.329945 4.156980 2.884397 7.330120 6.561905 2.216354 8.716990 7.363630 1.104649 9.344486 8.726538 10.853022 4.554547 5.048578 5.240922 6.815736 7.326988 8.277038 7.736538 4.658608 4.181993 2.117471 3.362301 2.545653 3.097446 9.420835 7.103624 1.790043 0.000000 6.223614 3.470817 4.645179 5.891352 4.998239 7.100289 6.503648 7.471857 5.444282 4.095864 8.067392 7.569993 2.180039 9.454786 8.558208 1.105428 10.271828 9.853266 11.758215 4.871520 4.536573 5.023027 6.724391 6.952857 8.434496 7.792080 6.130517 5.464664 3.653824 4.505600 2.545518 2.442886 10.001847 8.465093 1.792849 1.778644 0.000000 4.700223 7.450720 7.122420 5.668502 7.976263 5.343745 7.857373 6.590330 5.352316 6.845651 3.924697 3.410549 8.930143 3.441686 2.168058 9.589821 2.182742 1.097307 2.733405 7.573578 9.037041 7.897838 8.124121 8.736122 6.734666 6.756746 5.122117 5.357272 7.455101 7.135436 9.332857 9.422441 4.346677 2.503284 9.366176 9.456718 10.680507 0.000000 6.189621 8.669249 7.777597 6.343124 7.984474 5.233315 7.220276 5.677544 7.439544 8.644953 4.074374 4.877064 10.083285 2.657908 4.664791 11.090802 2.181507 3.476577 1.104051 8.224292 9.053004 7.898208 7.547497 7.744500 5.344440 5.569839 7.639401 7.560778 9.533837 8.880368 10.502673 10.193462 2.402713 5.625482 10.848934 11.304951 12.071917 3.807893 0.000000 6.228293 8.962945 8.203621 6.713035 8.720078 5.855379 8.098582 6.631801 7.313358 8.637386 4.504525 4.849764 10.421154 3.289070 4.212478 11.358888 2.184700 2.874584 1.107018 8.545522 9.791607 8.729874 8.287773 8.793301 6.346341 6.736304 7.251030 7.495787 9.458705 8.780370 10.754184 10.710899 3.533215 4.965066 11.185951 11.401554 12.392596 2.792685 1.784241 0.000000 6.237393 8.816066 8.197372 6.713640 8.582865 5.851354 8.108432 6.597395 7.244538 8.625882 4.505915 4.854165 10.286295 3.291288 4.211857 11.090322 2.184652 2.870677 1.106998 8.757009 9.685844 8.366787 8.526087 8.724867 6.518674 6.433366 7.339710 7.170806 9.370316 8.989666 10.794437 10.511735 3.535247 4.963000 10.748807 11.198364 12.130174 2.784348 1.784173 1.780033 0.000000 C17H22N2 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 0 232.19529999999992 AuxInfo=1/0/N:16,19,13,7,8,5,18,15,10,9,14,17,6,11,12,3,4,2,1/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:41NNCC3CC3CCCCC3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s1;s2s9;s6;s1s11;s2;s11;s12;s13;s14;s15s17;s17;s3;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s16;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7702626 0.2334093 0.1845760 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= 12561 NPrTT= 63300 LenC2= 11303 LenP2D= 36539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.14D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -769.124807904238 -769.215080916467 -0.090273012229 -769.399353535529 -0.184272619062 -768.924661797229 0.474691738300 -769.406837449149 -0.482175651920 -769.462355392885 -0.055517943737 -769.462663259542 -0.000307866657 -769.462707886636 -0.000044627094 -769.462712302348 -0.000004415712 -769.462706551839 0.000005750509 -769.462706753991 -0.000000202152 -769.462706871807 -0.000000117816 -769.462707096854 -0.000000225047 -769.462707114098 -0.000000017244 -769.462707114815 -0.000000000717 -769.462707114932 -0.000000000117 -769.462707114955 -0.000000000023 -769.462707115 17 7.654303307666e+02 -4.656200161246e+03 1.686546323397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502068. 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= 27495 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= 1.14D-14 1.00D-09 XBig12= 4.91D+02 1.11D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.57D+02 2.06D+00. 123 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 5.46D-01 6.43D-02. 123 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.09D-04 8.65D-04. 63 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.10D-08 7.70D-06. 4 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 7.40D-13 6.38D-08. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 7.00D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 561 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.079 5.256 200.674 -7.337 1.906 117.522 456.657 7.521 375.053 -24.995 7.526 206.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3685.700S 2017-11-14T11:43:42.000+01:00 -14.02908 -13.99464 -9.93840 -9.93367 -9.92842 -9.92134 -9.91720 -9.91583 -9.89335 -9.89321 -9.89269 -9.89156 -9.89060 -9.88752 -9.88675 -9.88365 -9.88264 -9.88103 -9.87687 -0.89719 -0.84050 -0.75907 -0.74720 -0.71000 -0.68247 -0.68186 -0.67172 -0.63768 -0.62754 -0.60056 -0.58292 -0.56742 -0.52911 -0.52082 -0.51098 -0.49836 -0.47588 -0.45230 -0.44246 -0.42448 -0.42103 -0.40822 -0.39864 -0.38727 -0.38467 -0.38063 -0.37192 -0.36469 -0.35995 -0.35566 -0.34738 -0.34324 -0.34167 -0.33845 -0.31853 -0.31751 -0.31310 -0.30804 -0.30414 -0.29719 -0.28823 -0.28146 -0.27547 -0.26800 -0.25921 -0.22401 -0.17670 -0.17305 -0.15770 -0.02802 0.00188 0.03641 0.07356 0.07879 0.08253 0.09111 0.09710 0.10181 0.11305 0.11794 0.12133 0.12180 0.12921 0.13456 0.13486 0.14327 0.14488 0.14990 0.15468 0.15771 0.16462 0.16785 0.17060 0.17528 0.17943 0.18140 0.18627 0.19265 0.19405 0.20065 0.20543 0.20988 0.21358 0.21936 0.22435 0.22754 0.23552 0.24807 0.25281 0.25851 0.26178 0.26567 0.26839 0.27319 0.28000 0.28803 0.29610 0.30118 0.30725 0.31109 0.31614 0.32007 0.33149 0.34096 0.34800 0.35224 0.35548 0.36579 0.37149 0.37529 0.37608 0.39049 0.39433 0.39924 0.40367 0.40694 0.41653 0.42232 0.42738 0.43086 0.43265 0.44471 0.46193 0.46630 0.47081 0.48199 0.49661 0.50144 0.51357 0.52291 0.53753 0.54234 0.55147 0.55579 0.57136 0.58771 0.59876 0.60416 0.62132 0.64367 0.64890 0.65837 0.67662 0.70439 0.71931 0.74620 0.77527 0.78476 0.81315 0.83111 0.84077 0.87046 0.88177 0.89364 0.90746 0.91908 0.94780 0.95624 0.96258 0.99007 0.99200 0.99376 0.99993 1.01282 1.02545 1.03092 1.04721 1.06676 1.07965 1.08617 1.09115 1.10048 1.10729 1.11076 1.11610 1.13504 1.15778 1.17158 1.17298 1.19343 1.21817 1.23111 1.25744 1.27023 1.28166 1.30697 1.32020 1.33168 1.37310 1.41421 1.44457 1.46100 1.50986 1.56861 1.64872 22.35467 22.50118 22.53863 22.55604 22.57613 22.60451 22.61825 22.64049 22.64589 22.65309 22.66436 22.67254 22.70496 22.72232 22.74764 22.79958 22.85857 31.56245 31.57162 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.236102 -0.119198 -0.060311 0.177044 -0.470575 0.090385 -0.428835 -0.515674 -0.396935 -0.375944 0.176635 0.204328 -0.304813 -0.632827 -0.373678 -0.708748 0.460331 -0.367723 -0.831524 0.188560 0.198362 0.225729 0.207120 0.207909 0.214228 0.216982 0.209985 0.230989 0.214922 0.190775 0.172370 0.222461 0.236419 0.228476 0.233044 0.209449 0.215846 0.221722 0.221270 0.223879 0.223666 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 N N C C C C C C C C C C C C C C C C C -0.236102 -0.119198 0.128249 0.177044 -0.046484 0.090385 -0.013806 -0.084463 0.044039 0.029753 0.176635 0.204328 0.090017 -0.396408 -0.145202 -0.050408 0.460331 -0.146001 -0.162709 0.00000 1.07904600e+00 -1.97317878e-01 -2.16520410e-01 2.81078836e+02 5.25611317e+00 2.00674119e+02 -7.33706143e+00 1.90622064e+00 1.17521867e+02 -5.9660 -0.0007 -0.0004 -0.0002 7.6257 8.7462 37.2499 56.7628 63.9328 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 37.2235 56.7450 63.8635 84.8417 94.6320 139.5979 152.7757 171.3404 196.8905 213.3231 245.2370 250.3171 283.1255 303.6742 321.2382 331.2983 341.7901 365.3890 426.5485 435.8442 458.4970 472.2929 516.8925 519.8106 571.1572 596.7654 606.2793 620.2711 653.2397 720.4892 733.3937 757.2587 768.2885 797.0349 804.8040 832.9090 852.8416 877.2424 884.9923 896.7299 909.8252 930.4108 939.1022 972.1097 997.9102 1012.2319 1021.6804 1044.8701 1046.0759 1068.0856 1071.2244 1083.5120 1104.0571 1111.2143 1134.3292 1140.5967 1145.4515 1173.1001 1182.2194 1191.5040 1216.0702 1233.8362 1235.6567 1243.7070 1262.6455 1284.1344 1289.5243 1300.6788 1310.4423 1325.5944 1337.9712 1346.0318 1354.7530 1367.3354 1371.4156 1380.2539 1389.5866 1395.5486 1404.3935 1437.3952 1460.2619 1462.4708 1463.5718 1466.0270 1470.3713 1470.7327 1473.4435 1474.4370 1476.5548 1488.1413 1491.1336 1493.4596 1578.7113 1599.9768 1632.8087 2766.6253 2835.7685 2850.5790 2951.2203 2968.0597 2969.7851 2974.9860 2986.7216 2992.9425 3001.2344 3029.0550 3041.9630 3043.5363 3048.1038 3058.6773 3071.1906 3075.9798 3081.4330 3092.0335 3114.7508 3120.2050 3141.1493 3.5143 1.1007 1.7560 2.8586 3.1606 3.4019 2.8227 2.3016 3.0321 2.2411 1.5113 2.1033 3.6230 3.0893 3.0545 3.0036 3.1203 3.5328 2.8403 3.7049 3.3938 3.4209 3.0687 3.8195 3.9243 3.4206 3.5711 2.9955 5.9916 3.5551 4.3534 3.8488 2.1380 1.4301 1.2303 2.9127 2.0054 1.7033 1.9716 1.7629 2.9030 1.3352 1.9277 2.1965 1.8544 2.3042 2.2309 2.8160 1.5280 1.8663 2.1125 2.4949 2.1345 2.3400 2.1405 1.3760 1.4467 2.2730 1.9422 1.5043 1.9313 1.3643 1.4348 1.6569 1.4281 1.1741 1.4359 1.3886 1.5409 1.3974 1.7063 1.4939 1.6658 1.3317 2.9717 1.4078 1.2297 1.2432 5.1078 2.8829 1.8171 1.2596 1.2597 1.1500 1.0487 1.2491 1.2715 1.1667 1.1032 1.3837 1.0774 1.7338 6.5424 8.4274 7.4790 1.0784 1.0725 1.0709 1.0627 1.0379 1.0591 1.0672 1.0359 1.0605 1.0920 1.1024 1.0987 1.0977 1.0893 1.1022 1.0885 1.0982 1.0963 1.1003 1.0870 1.0914 1.0966 0.0029 0.0021 0.0042 0.0121 0.0167 0.0391 0.0388 0.0398 0.0693 0.0601 0.0536 0.0776 0.1711 0.1679 0.1857 0.1942 0.2148 0.2779 0.3045 0.4147 0.4203 0.4496 0.4831 0.6081 0.7543 0.7177 0.7734 0.6790 1.5064 1.0873 1.3796 1.3004 0.7436 0.5353 0.4695 1.1905 0.8594 0.7723 0.9098 0.8352 1.4158 0.6810 1.0017 1.2229 1.0880 1.3910 1.3720 1.8114 0.9851 1.2544 1.4283 1.7257 1.5329 1.7024 1.6227 1.0547 1.1184 1.8430 1.5993 1.2583 1.6828 1.2237 1.2908 1.5100 1.3414 1.1407 1.4068 1.3841 1.5591 1.4467 1.7997 1.5947 1.8013 1.4669 3.2931 1.5802 1.3991 1.4266 5.9355 3.5094 2.2829 1.5873 1.5898 1.4562 1.3358 1.5919 1.6264 1.4944 1.4171 1.8055 1.4114 2.2784 9.6070 12.7107 11.7479 4.8632 5.0814 5.1268 5.4532 5.3869 5.5032 5.5649 5.4446 5.5970 5.7951 5.9593 5.9903 5.9908 5.9631 6.0757 6.0488 6.1223 6.1330 6.1977 6.2133 6.2604 6.3749 0.1617 0.6720 0.6331 0.1498 1.6727 0.2975 3.6108 1.8505 1.0002 0.6335 1.0611 1.7150 0.2655 4.0093 0.6508 1.7555 1.5488 2.2468 4.4329 3.8519 1.3655 0.9669 2.6711 1.4786 1.5427 10.3836 4.2636 1.3242 1.1015 4.7335 0.1783 2.5140 8.8838 53.0477 0.3864 4.4838 8.6845 2.1389 3.9305 2.8005 6.3180 0.5800 2.3177 0.4208 9.3722 7.0502 4.1272 0.8166 10.7317 4.9222 2.7854 5.1635 21.5922 26.3873 22.9504 3.9922 9.9880 23.3590 17.0976 3.6395 3.4963 6.7344 4.8428 15.1563 11.5711 28.7693 26.3146 15.0645 13.8504 31.9520 3.4349 22.8863 26.0643 1.5009 18.4378 7.5873 20.4987 5.2203 27.0711 29.8020 10.0024 6.0246 28.7757 11.3717 11.4816 3.9274 21.1631 24.0702 5.3860 1.3692 10.9160 18.3937 3.3317 4.0381 3.3646 63.9275 53.4562 169.3168 46.4635 73.7246 49.8007 23.9885 36.9379 37.4547 47.0457 33.0521 54.6141 27.2360 20.2266 46.0652 35.9700 20.5664 62.3093 35.9830 10.4153 23.4302 23.6603 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.11 0.03 0.00 0.03 -0.01 -0.01 0.06 -0.01 -0.01 0.09 0.00 0.00 0.05 -0.01 0.00 0.04 0.00 -0.01 0.03 -0.01 0.00 0.02 0.00 0.00 0.15 -0.01 -0.01 0.08 -0.01 0.00 0.02 -0.01 -0.01 0.07 0.02 0.03 -0.10 -0.02 0.01 -0.05 -0.01 0.00 0.06 0.12 -0.02 -0.28 -0.02 0.01 -0.08 -0.02 0.01 -0.02 -0.04 0.02 -0.19 -0.04 -0.01 0.05 0.00 0.00 0.04 0.00 0.01 0.05 0.01 -0.01 0.03 -0.01 0.00 0.03 0.00 -0.01 -0.01 -0.02 0.02 0.01 -0.01 -0.03 0.20 0.04 0.05 0.16 0.00 -0.01 0.08 -0.05 -0.05 0.08 -0.10 0.12 -0.14 0.05 0.00 -0.05 -0.02 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