Gaussian 09 GINC-KIMIK2022 CBGUSER 000241657 EM64L-G09RevD.01 15-Jan-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 233.1216609999999 0 1 AuxInfo=1/0/N:12,13,16,17,14,15,10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:16.1,17.4/rA:41P4O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s5;s5;s6;s7;s10;s11;s14;s15s16;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23628.inp" -scrdir="/scratch/" chk=000241657.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 000241657 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 31 16 14 14 14 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 30.9737634 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 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 2 3 4 5 6 8 7 9 10 11 8 12 18 9 13 19 20 21 22 23 14 24 25 15 26 27 28 29 30 31 32 33 16 34 35 17 36 37 17 38 39 40 41 1.4975 1.7686 1.7648 1.7446 1.5036 1.4955 1.5018 1.4951 1.4932 1.4977 1.5203 1.5056 1.1079 1.5207 1.506 1.1059 1.0951 1.0945 1.0951 1.094 1.5415 1.1153 1.1125 1.5377 1.1163 1.1201 1.0993 1.0982 1.0971 1.0965 1.0994 1.0987 1.5324 1.1089 1.1066 1.5339 1.1077 1.1087 1.5351 1.1078 1.107 1.1067 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 1 10 3 3 8 8 12 4 4 9 9 13 3 3 6 6 20 4 4 7 7 22 5 5 5 14 14 24 5 5 5 15 15 26 6 6 6 28 28 29 7 7 7 31 31 32 10 10 10 16 16 34 11 11 11 17 17 36 14 14 14 17 17 38 15 15 15 16 16 40 1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 6 8 7 9 10 11 11 12 18 12 18 18 13 19 13 19 19 20 21 20 21 21 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 17 38 39 38 39 39 16 40 41 40 41 41 113.3375 113.3903 114.3578 103.8051 105.1396 105.8358 117.6408 119.9399 119.2078 121.9038 114.9388 111.5054 116.8031 115.8978 119.4684 120.8351 118.7594 112.7241 115.8525 119.6223 120.8499 118.921 112.5455 114.4254 122.0054 120.3797 120.8965 110.8154 114.3697 122.0158 120.3598 121.1311 110.7208 108.9249 111.1509 112.206 108.3544 110.3853 105.7312 114.077 112.8619 106.1555 107.6501 109.0302 106.7752 112.1738 110.9368 110.8506 106.9335 107.7257 108.0244 110.9848 112.1097 110.7791 107.8531 108.1733 106.7484 113.3942 109.0998 108.9351 109.5306 109.5004 106.1214 114.0887 109.8203 107.8088 109.8528 109.4243 105.47 112.8171 109.057 109.9288 109.2047 109.8762 105.703 112.5399 109.4094 109.6918 109.2204 109.6435 106.1309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 11 11 11 1 1 1 10 10 10 12 12 18 18 3 3 3 8 8 8 18 18 18 13 13 19 19 4 4 4 9 9 9 19 19 19 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 8 8 7 7 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 8 6 8 6 8 7 9 7 9 7 9 10 11 10 11 10 11 12 18 20 21 13 19 22 23 14 24 25 14 24 25 15 26 27 15 26 27 20 21 20 21 28 29 30 28 29 30 28 29 30 22 23 22 23 31 32 33 31 32 33 31 32 33 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 17 38 39 17 38 39 17 38 39 16 40 41 16 40 41 16 40 41 15 40 41 15 40 41 15 40 41 13.7043 84.339 137.1565 -152.2088 -111.8916 -41.257 26.1922 98.3388 -97.2254 -25.0788 152.3333 -135.5201 170.1865 34.3194 -64.8551 159.2778 44.6381 -91.229 -137.325 2.8115 140.7751 2.6938 -135.5048 4.458 139.606 1.7615 135.6164 16.3032 -101.8565 -90.9217 149.7651 31.6054 169.0419 45.7564 -70.8744 34.0657 -89.2197 154.1494 -1.3855 144.7989 -148.6119 -2.4274 -28.9881 90.5293 -149.4552 39.2039 158.7213 -81.2632 -171.7591 -52.2417 67.7737 -1.42 144.9689 -148.5868 -2.1979 -150.0856 -29.4056 89.7271 -81.9015 38.7785 157.9112 67.1781 -172.142 -53.0093 80.312 -42.051 -157.484 -158.6477 78.9894 -36.4437 -43.305 -165.668 78.899 46.7594 -77.0591 168.511 172.8264 49.0079 -65.4221 -71.6978 164.4837 50.0538 -59.1886 179.2848 63.8282 62.935 -58.5916 -174.0482 178.9222 57.3956 -58.0611 -89.779 148.6108 32.5726 34.022 -87.5882 156.3736 149.3644 27.7542 -88.284 71.0746 -167.2077 -51.3041 -167.4824 -45.7648 70.1388 -51.9713 69.7463 -174.3501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 246 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= 11935 NPrTT= 58398 LenC2= 10981 LenP2D= 34486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.54D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00222 0.00382 0.00452 0.00488 0.00668 0.00690 0.00902 0.00986 0.01179 0.01988 0.02035 0.02157 0.02436 0.02576 0.02820 0.03518 0.03532 0.03622 0.03855 0.04036 0.04245 0.04317 0.04565 0.04656 0.04751 0.04942 0.05115 0.05468 0.05534 0.05776 0.05804 0.05809 0.05814 0.05846 0.06166 0.07220 0.07312 0.08313 0.08410 0.08453 0.08748 0.08784 0.08821 0.09071 0.09385 0.09530 0.09568 0.11354 0.11683 0.11858 0.12225 0.12338 0.12570 0.12867 0.13472 0.14125 0.14982 0.15290 0.15929 0.16004 0.16032 0.16047 0.16080 0.16392 0.16550 0.16815 0.16832 0.18029 0.18445 0.18612 0.21523 0.22945 0.25549 0.26436 0.26481 0.27614 0.27785 0.27978 0.28277 0.28440 0.28693 0.29162 0.29328 0.29433 0.30691 0.31586 0.31668 0.31822 0.31912 0.32004 0.32095 0.32279 0.32493 0.32744 0.32774 0.32785 0.32837 0.32857 0.32865 0.32919 0.32964 0.33015 0.33114 0.33718 0.33774 0.33829 0.33950 0.34007 0.34139 0.34179 0.34243 0.34315 0.34428 0.34690 0.37445 0.57608 RFO step: Lambda=-4.89213831D-08. 1 2 0.00123409 0.00000065 0.00000036 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 3.04930 3.39662 3.39082 3.26012 2.87893 2.87405 2.87585 2.87153 2.80048 2.79734 2.86729 2.86349 2.07913 2.86891 2.86389 2.07946 2.06969 2.07498 2.06971 2.07485 2.92819 2.08907 2.09619 2.93290 2.10180 2.08919 2.08543 2.08858 2.09022 2.09021 2.08564 2.08817 2.92225 2.09022 2.09820 2.92734 2.09496 2.09441 2.93305 2.09561 2.09918 2.09402 2.09523 2.01988 2.03274 1.97681 1.73392 1.84890 1.82352 2.05551 2.02703 2.03927 2.05522 2.10590 2.07829 2.09866 2.02473 2.01787 2.14240 1.99386 2.02819 2.02759 2.01274 2.13644 2.00058 2.02894 1.98848 2.05504 2.09061 2.04509 2.02717 1.99032 2.06426 2.09094 2.04246 2.02327 1.97852 1.89002 1.88501 1.90552 1.93333 1.86774 1.98413 1.92661 1.86594 1.89402 1.92427 1.86534 1.92949 1.93310 1.93089 1.88307 1.89610 1.88983 1.92881 1.92958 1.93419 1.89595 1.88830 1.88570 2.01652 1.86670 1.88717 1.92464 1.90039 1.86207 2.00928 1.91633 1.86480 1.89235 1.92499 1.84961 2.01649 1.88848 1.91033 1.90527 1.88346 1.85311 1.97379 1.89898 1.91631 1.88850 1.92009 1.86252 -0.63867 0.54767 1.55174 2.73808 -2.84490 -1.65856 -0.52563 0.66720 -2.70712 -1.51430 1.66912 2.86194 -3.13475 0.03487 -0.90261 2.26701 0.91897 -2.19459 -2.44242 0.02123 2.44007 -0.02256 -2.40874 0.05310 2.47243 0.00147 1.61579 -0.50145 -2.51834 -1.55416 2.61178 0.59489 -2.42217 1.72807 -0.29464 0.74734 -1.38561 2.87487 -0.02062 2.59451 -2.63749 -0.02235 -0.67148 1.41483 -2.77267 0.54470 2.63102 -1.55648 -3.13108 -1.04477 1.05092 -0.02485 2.57675 -2.64534 -0.04373 -2.75518 -0.65549 1.43488 -1.54014 0.55955 2.64992 1.07253 -3.11096 -1.02059 1.16084 -0.98890 -2.98840 -3.01384 1.11961 -0.87989 -0.96138 -3.11112 1.17257 0.66373 -1.47726 2.80762 2.81460 0.67361 -1.32470 -1.43111 2.71109 0.71278 -0.88939 -3.03070 1.24034 1.22945 -0.91186 -2.92400 -3.01627 1.12560 -0.88654 -1.51618 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-0.00002 -0.00008 0.00001 0.00008 -0.00013 -0.00009 -0.00004 -0.00011 -0.00010 0.00006 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00008 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00027 -0.00001 0.00000 -0.00024 -0.00026 0.00020 0.00010 0.00050 0.00024 0.00008 -0.00007 0.00002 0.00003 -0.00003 0.00014 0.00010 0.00004 -0.00014 -0.00003 0.00004 -0.00004 0.00006 -0.00001 -0.00001 0.00010 -0.00009 0.00005 -0.00002 0.00008 -0.00009 0.00004 -0.00001 -0.00001 -0.00013 0.00006 0.00018 -0.00010 0.00004 -0.00004 -0.00012 0.00001 -0.00006 0.00009 0.00000 0.00008 0.00000 -0.00010 0.00002 0.00003 0.00000 0.00004 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00006 0.00004 -0.00002 0.00001 0.00002 0.00005 0.00007 -0.00005 0.00001 -0.00008 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00012 -0.00008 0.00000 -0.00003 -0.00003 0.00001 -0.00134 -0.00106 -0.00137 -0.00109 -0.00132 -0.00103 -0.00045 -0.00030 -0.00061 -0.00046 -0.00030 -0.00015 0.00010 0.00097 0.00024 0.00111 -0.00004 0.00084 0.00071 0.00061 0.00020 0.00009 -0.00004 -0.00004 -0.00028 -0.00024 0.00060 0.00077 0.00070 -0.00028 -0.00011 -0.00019 -0.00066 -0.00070 -0.00077 0.00021 0.00017 0.00010 0.00010 0.00000 0.00016 0.00005 -0.00014 -0.00017 -0.00016 -0.00015 -0.00018 -0.00017 -0.00015 -0.00018 -0.00017 0.00012 0.00014 0.00009 0.00012 -0.00012 -0.00015 -0.00015 -0.00019 -0.00022 -0.00022 -0.00015 -0.00018 -0.00018 0.00008 0.00015 0.00014 0.00000 0.00006 0.00005 -0.00008 -0.00002 -0.00003 -0.00011 -0.00021 -0.00021 -0.00011 -0.00021 -0.00021 0.00005 -0.00005 -0.00006 0.00007 0.00010 0.00011 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00004 0.00014 0.00016 0.00019 0.00028 0.00029 0.00032 0.00023 0.00024 0.00028 -0.00020 -0.00025 -0.00026 -0.00022 -0.00027 -0.00028 -0.00024 -0.00029 -0.00030 3.04928 3.39653 3.39083 3.26020 2.87880 2.87396 2.87581 2.87142 2.80037 2.79740 2.86733 2.86348 2.07913 2.86892 2.86390 2.07946 2.06970 2.07497 2.06972 2.07488 2.92811 2.08908 2.09620 2.93287 2.10179 2.08919 2.08543 2.08858 2.09022 2.09021 2.08564 2.08817 2.92225 2.09023 2.09821 2.92737 2.09497 2.09442 2.93305 2.09562 2.09918 2.09404 2.09522 2.02015 2.03273 1.97680 1.73368 1.84863 1.82372 2.05561 2.02753 2.03950 2.05530 2.10583 2.07830 2.09869 2.02471 2.01801 2.14250 1.99390 2.02804 2.02756 2.01278 2.13640 2.00063 2.02893 1.98847 2.05514 2.09053 2.04515 2.02715 1.99040 2.06417 2.09098 2.04244 2.02326 1.97839 1.89007 1.88519 1.90543 1.93337 1.86770 1.98401 1.92662 1.86588 1.89411 1.92427 1.86543 1.92949 1.93301 1.93091 1.88310 1.89611 1.88987 1.92882 1.92958 1.93422 1.89591 1.88831 1.88569 2.01654 1.86664 1.88720 1.92462 1.90040 1.86209 2.00933 1.91640 1.86475 1.89236 1.92491 1.84960 2.01649 1.88848 1.91035 1.90525 1.88347 1.85309 1.97390 1.89890 1.91631 1.88847 1.92006 1.86253 -0.64001 0.54662 1.55037 2.73700 -2.84622 -1.65959 -0.52607 0.66690 -2.70773 -1.51475 1.66881 2.86179 -3.13465 0.03584 -0.90237 2.26813 0.91893 -2.19376 -2.44171 0.02184 2.44027 -0.02247 -2.40878 0.05306 2.47215 0.00123 1.61639 -0.50068 -2.51765 -1.55444 2.61167 0.59471 -2.42282 1.72737 -0.29541 0.74755 -1.38544 2.87496 -0.02052 2.59451 -2.63733 -0.02230 -0.67162 1.41467 -2.77283 0.54455 2.63084 -1.55665 -3.13124 -1.04495 1.05074 -0.02473 2.57690 -2.64524 -0.04361 -2.75530 -0.65565 1.43473 -1.54033 0.55933 2.64970 1.07239 -3.11114 -1.02077 1.16092 -0.98875 -2.98826 -3.01384 1.11967 -0.87984 -0.96147 -3.11114 1.17253 0.66363 -1.47747 2.80741 2.81449 0.67340 -1.32492 -1.43106 2.71103 0.71272 -0.88932 -3.03061 1.24045 1.22944 -0.91185 -2.92398 -3.01627 1.12563 -0.88650 -1.51604 2.66827 0.63581 0.63787 -1.46101 2.78971 2.65584 0.55696 -1.47550 1.23928 -2.93908 -0.91049 -2.91154 -0.80672 1.22187 -0.90479 1.20003 -3.05457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.004854 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.830182e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 2 3 4 5 6 8 7 9 10 11 8 12 18 9 13 19 20 21 22 23 14 24 25 15 26 27 28 29 30 31 32 33 16 34 35 17 36 37 17 38 39 40 41 1.6136 1.7974 1.7943 1.7252 1.5235 1.5209 1.5218 1.5195 1.4819 1.4803 1.5173 1.5153 1.1002 1.5182 1.5155 1.1004 1.0952 1.098 1.0952 1.098 1.5495 1.1055 1.1093 1.552 1.1122 1.1056 1.1036 1.1052 1.1061 1.1061 1.1037 1.105 1.5464 1.1061 1.1103 1.5491 1.1086 1.1083 1.5521 1.1089 1.1108 1.1081 1.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 1 1 10 3 3 8 8 12 4 4 9 9 13 3 3 6 6 20 4 4 7 7 22 5 5 5 14 14 24 5 5 5 15 15 26 6 6 6 28 28 29 7 7 7 31 31 32 10 10 10 16 16 34 11 11 11 17 17 36 14 14 14 17 17 38 15 15 15 16 16 40 1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 6 8 7 9 10 11 11 12 18 12 18 18 13 19 13 19 19 20 21 20 21 21 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 17 38 39 38 39 39 16 40 41 40 41 41 115.7308 116.4674 113.2628 99.3463 105.9339 104.4803 117.7721 116.1404 116.8414 117.7554 120.6591 119.077 120.2443 116.0088 115.6157 122.7504 114.2396 116.2065 116.1724 115.3213 122.4088 114.6246 116.2496 113.9315 117.7451 119.7834 117.1751 116.1483 114.0369 118.2733 119.8022 117.0241 115.9249 113.3611 108.29 108.003 109.1785 110.7716 107.0135 113.6823 110.3867 106.9104 108.5194 110.2525 106.8763 110.5514 110.7587 110.6317 107.8918 108.6387 108.279 110.5126 110.5566 110.8209 108.6297 108.1918 108.0428 115.5383 106.954 108.1268 110.2739 108.8845 106.6886 115.1231 109.7979 106.8451 108.4237 110.2939 105.9747 115.5362 108.202 109.4541 109.1639 107.9143 106.1753 113.0896 108.8036 109.7967 108.2028 110.013 106.7145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 11 11 11 1 1 1 10 10 10 12 12 18 18 3 3 3 8 8 8 18 18 18 13 13 19 19 4 4 4 9 9 9 19 19 19 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 14 14 14 38 38 38 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 8 8 7 7 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 8 6 8 6 8 7 9 7 9 7 9 10 11 10 11 10 11 12 18 20 21 13 19 22 23 14 24 25 14 24 25 15 26 27 15 26 27 20 21 20 21 28 29 30 28 29 30 28 29 30 22 23 22 23 31 32 33 31 32 33 31 32 33 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 17 38 39 17 38 39 17 38 39 16 40 41 16 40 41 16 40 41 15 40 41 15 40 41 15 40 -36.5931 31.3793 88.9083 156.8806 -163.0009 -95.0285 -30.1161 38.2278 -155.1068 -86.7629 95.6333 163.9772 -179.6079 1.998 -51.7157 129.8903 52.653 -125.741 -139.9405 1.2164 139.8056 -1.2926 -138.0106 3.0424 141.66 0.0843 92.5778 -28.7312 -144.2903 -89.0469 149.6441 34.085 -138.7799 99.0112 -16.8814 42.8192 -79.3897 164.7177 -1.1817 148.6543 -151.1168 -1.2808 -38.473 81.0639 -158.8621 31.2093 150.7462 -89.1798 -179.3978 -59.8609 60.2131 -1.4237 147.6372 -151.5666 -2.5056 -157.8602 -37.5569 82.2126 -88.2434 32.0598 151.8293 61.4517 -178.2451 -58.4756 66.511 -56.6597 -171.2227 -172.6804 64.1489 -50.4141 -55.0832 -178.2539 67.183 38.0291 -84.6406 160.8647 161.2646 38.5948 -75.8999 -81.9963 155.3339 40.8393 -50.9582 -173.6466 71.0665 70.4424 -52.246 -167.5329 -172.8196 64.492 -50.7949 -86.8708 152.8714 36.4182 36.5312 -83.7266 159.8202 152.1552 31.8973 -84.5559 71.0172 -168.3827 -52.1522 -166.8064 -46.2063 70.0242 -51.827 68.7731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.1216609999999 AuxInfo=1/0/N:12,13,16,17,14,15,10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:16.1,17.4/rA:41P4O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s5;s5;s6;s7;s10;s11;s14;s15s16;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497518 0.000000 1.768575 2.732907 0.000000 1.764779 2.730447 2.780617 0.000000 1.744596 2.727855 2.789827 2.799708 0.000000 2.802839 3.076654 1.503569 4.049053 3.849614 0.000000 2.820755 3.152053 3.709306 1.501841 4.156394 4.674052 0.000000 2.829258 3.588826 1.495547 4.143307 3.171560 1.520292 5.177595 0.000000 2.852792 3.731591 3.077991 1.495053 4.080987 4.231151 1.520664 4.534603 0.000000 2.733177 4.035574 3.290445 3.098373 1.493240 4.593551 4.594079 3.624508 4.135693 0.000000 2.683709 3.022931 4.110821 3.553495 1.497669 4.985976 4.673109 4.478219 5.014494 2.547480 0.000000 4.037292 4.289280 2.550521 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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 0.74221 1.22735 0.95367 1.02652 1.02121 0.27231 1.83074 1.83026 1.83307 0.16521 0.16538 0.16455 0.58017 0.57649 0.59632 0.30926 0.33277 0.14007 1.13250 0.85920 0.94789 1.02142 1.17408 1.19357 1.03227 0.45990 0.47145 0.34179 1.15974 0.83038 0.85019 0.91950 0.98912 0.86573 1.08488 0.28206 0.08864 0.38903 1.15973 0.83038 0.84939 0.91829 0.97581 0.99351 0.97211 0.20690 0.28238 0.24825 1.15941 0.83086 0.81177 0.87348 0.92082 1.16788 0.92838 0.20021 0.43769 0.14358 1.17435 0.81419 0.75166 0.51009 0.87466 0.80582 0.91301 -0.01019 0.07893 0.12776 1.17434 0.81421 0.75313 0.49574 0.80206 0.87745 0.91628 0.06189 -0.00953 0.12370 1.17429 0.81430 0.74968 0.60061 0.91576 0.79427 0.93486 0.16522 0.10722 0.18019 1.17430 0.81430 0.75120 0.59900 0.80290 0.94776 0.89196 0.12359 0.21752 0.11696 1.17434 0.81422 0.73282 0.62466 0.91769 0.92416 0.77981 0.14168 0.14238 0.07698 1.17436 0.81422 0.73196 0.61785 0.85878 0.89066 0.86593 0.05507 0.18633 0.14242 1.17421 0.81432 0.72923 0.69070 0.88646 0.91676 0.92809 0.15005 0.21021 0.22803 1.17421 0.81432 0.72939 0.69131 0.92924 0.86921 0.93294 0.22252 0.12627 0.23931 1.17431 0.81416 0.72668 0.61363 0.86381 0.87935 0.91496 0.04486 0.15795 0.17654 1.17428 0.81419 0.72412 0.62681 0.85695 0.88574 0.92102 0.09433 0.13251 0.19731 1.17430 0.81423 0.72571 0.61070 0.87827 0.91209 0.86843 0.13177 0.20127 0.09585 1.17428 0.81426 0.72446 0.62488 0.91296 0.87871 0.87263 0.14202 0.11438 0.09901 0.50708 0.20613 0.50962 0.21985 0.51539 0.25988 0.51113 0.23635 0.51558 0.26094 0.51050 0.23181 0.51224 0.25202 0.51270 0.27208 0.51314 0.26417 0.50884 0.25581 0.50992 0.25907 0.51244 0.26168 0.51106 0.27126 0.51162 0.27467 0.50985 0.25849 0.51195 0.25902 0.51239 0.28159 0.51534 0.29298 0.51523 0.28552 0.51310 0.26929 0.51573 0.28060 0.51515 0.29007 0.51621 0.28969 0.51211 0.28466 -0.5299 0.7099 2.2421 2.4107 -102.9296 -104.5678 -117.4929 1.0988 3.3189 -1.7320 5.4005 3.7623 -9.1628 1.0988 3.3189 -1.7320 9.5454 14.8214 32.2066 14.6794 -2.5276 1.6700 -10.4800 5.9500 0.0772 -7.2730 -3791.4797 -2105.2281 -775.8068 54.3245 22.8625 43.1237 28.2005 49.7026 8.1931 -954.1955 -762.1914 -474.2124 1.5767 -1.1736 25.7309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.1216609999999 AuxInfo=1/0/N:12,13,16,17,14,15,10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:16.1,17.4/rA:41P4O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s5;s5;s6;s7;s10;s11;s14;s15s16;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.613620 0.000000 1.797412 2.890120 0.000000 1.794346 2.899023 2.738233 0.000000 1.725183 2.789075 2.812383 2.782806 0.000000 2.846662 3.327723 1.523465 3.562791 4.210891 0.000000 2.828709 3.283485 4.129167 1.521834 3.682941 4.750192 0.000000 2.820021 3.259551 1.520882 4.129971 3.696359 1.517304 5.382807 0.000000 2.840466 3.349473 3.534159 1.519550 4.185805 3.753303 1.518163 4.737897 0.000000 2.789236 4.162360 3.275466 3.246316 1.481950 4.794602 4.309849 4.323216 4.760960 0.000000 2.765808 3.088029 4.020061 3.960907 1.480288 5.273510 4.478722 4.545243 5.223837 2.568525 0.000000 4.105183 4.777972 2.577140 4.364695 5.368619 1.515294 5.590467 2.661941 4.366360 5.636409 6.579187 0.000000 4.080819 4.704623 5.311614 2.578230 4.502770 6.060423 1.515504 6.683644 2.658535 4.769832 5.251587 6.732703 0.000000 3.643202 4.972855 3.415754 4.386600 2.533440 4.864279 5.651829 4.095518 5.827127 1.549530 3.416897 5.535529 6.211414 0.000000 4.021599 4.411904 4.845357 5.292953 2.538824 6.142126 5.960933 5.115684 6.640908 3.018766 1.552024 7.372622 6.637323 3.266730 0.000000 4.524702 5.529836 4.432899 5.598613 3.185280 5.793741 6.743761 4.700487 7.042262 2.618857 3.424598 6.608897 7.353569 1.546389 2.587370 0.000000 4.219401 4.794244 4.438692 5.632619 2.945086 5.678002 6.613036 4.437019 6.987257 3.124732 2.617234 6.766694 7.407787 2.621003 1.549081 1.552102 0.000000 2.899171 2.891140 2.231764 3.553571 4.493693 1.100230 4.444339 2.209854 3.406387 5.320988 5.402888 2.231388 5.862015 5.623465 6.443638 6.499346 6.186360 0.000000 2.868280 2.791220 4.426902 2.226954 3.697093 4.995496 1.100402 5.473812 2.215373 4.629221 4.155816 6.045721 2.232217 5.982652 5.700704 6.875819 6.498312 4.534130 0.000000 3.697944 4.290372 2.205445 4.938935 4.254843 2.269944 6.292910 1.095231 5.641482 4.603200 5.101849 2.899307 7.506196 3.996291 5.388513 4.488008 4.417741 3.145692 6.458277 0.000000 2.896095 2.813986 2.252473 4.469048 3.716918 2.242698 5.524833 1.098032 5.046725 4.637790 4.226819 3.572388 6.903959 4.529212 4.795159 4.866394 4.244793 2.470731 5.394217 1.861495 0.000000 3.723005 4.399022 4.075056 2.205538 4.975779 4.183926 2.270944 5.332268 1.095244 5.298212 6.132574 4.426544 2.893654 6.289298 7.490977 7.629212 7.752714 3.956228 3.151422 6.131719 5.801904 0.000000 2.941536 2.976065 3.539642 2.257243 4.527819 3.389838 2.241674 4.450806 1.097966 5.334830 5.432681 4.121606 3.565473 6.288164 6.859208 7.388451 7.154077 2.755976 2.476023 5.439284 4.625440 1.859186 0.000000 2.812255 4.353971 3.158412 2.665265 2.108684 4.597852 3.807431 4.467848 4.132027 1.105487 3.417828 5.237741 4.134768 2.179132 4.091675 3.546861 4.176683 5.132418 4.371279 4.792836 4.959682 4.491912 4.855418 0.000000 3.629331 4.844717 4.358351 3.917534 2.107782 5.870152 4.701871 5.379156 5.424627 1.109254 2.668430 6.729231 4.890381 2.202414 2.918482 2.859347 3.371041 6.331793 4.961565 5.656017 5.598147 5.958373 6.074465 1.780491 0.000000 3.343039 3.580820 4.829027 4.139348 2.139012 6.075404 4.317907 5.517290 5.346152 3.011368 1.112226 7.359983 4.849794 4.132408 2.177704 4.202563 3.528424 6.108721 3.921487 6.134412 5.211959 6.245535 5.654498 3.723873 2.765161 0.000000 2.703891 2.438623 4.000287 4.139042 2.089392 5.010999 4.553978 4.270131 5.179341 3.444456 1.105554 6.437395 5.551544 4.176420 2.195207 4.140038 3.059143 4.969111 4.033532 4.948741 3.718772 6.181976 5.164909 4.188143 3.720914 1.781357 0.000000 4.431780 5.343264 2.708478 4.730940 5.399279 2.165185 6.103675 2.803251 5.003670 5.410395 6.663467 1.103564 7.130060 5.054686 7.270797 6.132395 6.497979 3.128486 6.632314 2.654904 3.858039 5.012574 4.941123 5.025195 6.502606 7.492915 6.662381 0.000000 4.281311 5.031504 3.022277 4.076990 5.623510 2.169061 5.184821 3.526896 3.831890 5.820455 6.918518 1.105231 6.202700 5.926135 7.850882 7.156473 7.394962 2.596920 5.774971 3.885341 4.397414 3.658411 3.696255 5.233263 6.864007 7.573055 6.838109 1.785726 0.000000 4.974704 5.395306 3.494409 5.333358 6.296879 2.168114 6.458175 3.176876 5.167940 6.657891 7.411884 1.106097 7.659958 6.484675 8.173667 7.444995 7.505559 2.597533 6.829882 3.321258 3.933944 5.222131 4.746543 6.317179 7.757969 8.229440 7.154576 1.794865 1.792162 0.000000 4.951987 5.326581 6.214325 3.490988 5.487086 6.806923 2.166788 7.528363 3.164706 5.851351 6.112399 7.457107 1.106090 7.303617 7.542483 8.415427 8.390387 6.471953 2.604047 8.407063 7.690713 3.303412 3.914744 5.239964 5.937104 5.628415 6.308545 7.951817 6.855611 8.313011 0.000000 4.410328 5.302798 5.326140 2.706003 4.822544 6.072449 2.165519 6.787940 2.801099 4.797098 5.786754 6.516600 1.103674 6.127264 7.074109 7.412747 7.682635 6.015211 3.129145 7.512974 7.174767 2.652017 3.853700 3.961356 4.969255 5.490956 6.190026 6.815889 5.884757 7.482284 1.794848 0.000000 4.252129 4.907283 5.629436 3.033782 4.248611 6.582767 2.169864 6.984943 3.528816 4.431996 4.805816 7.362665 1.105014 5.949391 6.099327 6.963766 7.014268 6.459144 2.590506 7.761452 7.141896 3.885635 4.396190 3.945794 4.314404 4.230629 5.246413 7.664221 6.940827 8.334311 1.790994 1.787351 0.000000 3.320854 4.640129 2.600514 4.186162 2.727305 3.936045 5.592397 3.150927 5.488904 2.150365 3.785189 4.533991 6.345589 1.106097 3.823065 2.190923 2.969596 4.793062 5.946241 2.956308 3.738622 5.924553 5.827775 2.498505 3.085624 4.644332 4.304968 4.017128 5.024583 5.441699 7.417531 6.231587 6.269102 0.000000 4.500548 5.940033 4.135820 4.918297 3.459075 5.531576 6.190516 4.909986 6.336755 2.168962 4.389741 5.960142 6.551084 1.110318 4.184391 2.176135 3.551659 6.366614 6.663493 4.694889 5.480114 6.638197 6.915562 2.428722 2.564559 4.968284 5.224590 5.340175 6.255669 6.936821 7.657038 6.299544 6.276834 1.778093 0.000000 4.667525 5.243497 5.516558 5.663581 3.003753 6.914866 6.273365 5.967870 7.085973 3.042227 2.191646 8.054192 6.710420 3.347331 1.108603 2.649937 2.171207 7.269324 6.102255 6.185853 5.768970 7.862235 7.449224 4.096195 2.557743 2.383833 3.076881 7.876286 8.453090 8.926326 7.629556 7.088753 6.033586 4.161930 4.040952 0.000000 4.723979 4.767831 5.631412 6.088540 3.430734 6.801054 6.608669 5.713914 7.337365 4.099838 2.152690 8.117535 7.330877 4.335811 1.108315 3.493772 2.195214 6.992659 6.185511 6.018027 5.203663 8.259256 7.448040 5.151213 3.959060 2.578671 2.371774 8.085711 8.643946 8.840683 8.152748 7.879167 6.770121 4.816817 5.259692 1.770215 0.000000 5.254654 6.243906 4.819238 6.369702 4.121043 6.036597 7.618173 4.851805 7.758220 3.542597 4.420626 6.700865 8.280909 2.166200 3.521810 1.108950 2.183766 6.845442 7.787924 4.391322 5.089959 8.289760 8.052112 4.337042 3.884754 5.266821 5.011336 6.095184 7.347299 7.451479 9.354840 8.270592 7.958528 2.455261 2.516438 3.646763 4.288860 0.000000 5.258369 6.272751 5.370932 6.160649 3.721112 6.792234 7.185040 5.765369 7.656888 2.963201 3.768929 7.594213 7.603996 2.183921 2.746362 1.110841 2.168791 7.467339 7.320918 5.588441 5.908838 8.222984 8.100215 3.889318 2.779706 4.309398 4.637017 7.104511 8.065602 8.473318 8.657751 7.659092 7.072967 3.095840 2.447158 2.353338 3.596852 1.774845 0.000000 5.260728 5.681346 5.406777 6.727590 4.030218 6.544972 7.679740 5.195183 8.059440 4.188177 3.504111 7.616669 8.476571 3.537092 2.175807 2.170589 1.108109 7.052378 7.506074 5.053099 4.910525 8.840980 8.175776 5.246575 4.325020 4.331430 3.819524 7.309231 8.321833 8.276818 9.443145 8.774359 8.044792 3.868424 4.337254 2.656649 2.361464 2.407713 2.537115 0.000000 3.685946 4.127349 3.708752 5.280256 2.834571 4.787395 6.328299 3.458272 6.509259 3.322568 2.716292 5.929286 7.310993 2.828242 2.189153 2.194593 1.108750 5.274247 6.188579 3.473020 3.183720 7.298410 6.537372 4.245565 3.865840 3.790038 2.820208 5.735570 6.637858 6.586839 8.268458 7.597510 7.071346 2.755573 3.866628 3.070797 2.700857 2.589731 3.092590 1.778748 0.000000 0.5107537 0.3414296 0.2579601 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= 219 219 219 219 220 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 11935 NPrTT= 58398 LenC2= 11031 LenP2D= 34643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.53D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 220 220 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1050.68408764036 -1050.56015964673 0.123927993622 -1050.99238961506 -0.432229968330 -1051.12531528831 -0.132925673249 -1051.22303895968 -0.097723671364 -1051.22805166644 -0.005012706761 -1051.22897925903 -0.000927592589 -1051.22901569903 -0.000036440006 -1051.22901898038 -0.000003281344 -1051.22931607833 -0.000297097949 -1051.22931662482 -0.000000546494 -1051.22931650266 0.000000122161 -1051.22931690684 -0.000000404178 -1051.22931691794 -0.000000011107 -1051.22931691914 -0.000000001191 -1051.22931691929 -0.000000000151 -1051.22931691925 0.000000000038 -1051.22931691928 -0.000000000034 -1051.22931692 18 1.047238351190e+03 -5.460977232222e+03 1.863969451362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08475629e-01 2.79296695e-01 8.82097137e-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 15 8 7 7 7 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 -0.022917895 0.015860214 0.082077103 0.026158943 -0.015611559 -0.104296379 -0.002991208 -0.001417622 0.004688063 -0.000926598 0.000695100 0.000755995 -0.001802383 -0.014444310 0.008115178 0.001623623 0.010197931 -0.002364813 0.008062958 -0.005712730 0.003699150 -0.001499622 0.012481878 0.002342363 0.008448880 -0.003442516 0.009455265 0.000055599 0.008646135 0.005166985 -0.001325158 0.000967287 -0.016662873 0.006231158 0.000273514 0.003855324 -0.004214388 -0.006281785 -0.000150984 -0.000487811 0.002419375 0.008282919 0.000830925 -0.003972300 -0.002218370 -0.005402743 0.007904083 0.002214334 -0.007475783 0.002497347 -0.002884405 -0.006932969 -0.004386949 0.006545123 -0.005230787 0.006621400 0.004188992 0.004446536 0.001102016 0.002050882 -0.000080897 -0.007548191 -0.005860668 -0.001356775 -0.004878026 0.000320686 -0.002638185 0.004235367 -0.007994423 -0.001115391 -0.001360296 -0.008069715 0.002503251 0.001455267 -0.001715335 0.001875434 0.002687215 0.001647545 -0.000349605 -0.005044760 0.007027221 -0.002802651 -0.000313309 0.003362295 0.003805655 -0.002407097 -0.002655105 0.000505283 0.005148094 -0.003231840 0.006191416 -0.002108692 0.000151008 -0.001669128 0.002154476 0.003441979 -0.000706510 -0.001743026 -0.004411778 0.001433494 -0.002589160 0.000028713 -0.001287673 -0.000570034 0.002701518 -0.001173191 0.000373474 0.000305610 0.003556687 -0.000378991 -0.000846985 0.000005967 0.001248000 0.000365290 -0.000034449 -0.002131512 -0.000041986 -0.001130549 -0.000607720 0.000667482 -0.000183458 -0.000017587 -0.000051364 0.104296379 0.013299463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1051.25769887672 -1051.25771935059 -0.000020473871 -1051.25771595566 0.000003394934 -1051.25771970203 -0.000003746367 -1051.25771980926 -0.000000107232 -1051.25771981585 -0.000000006588 -1051.25771981636 -0.000000000511 -1051.25771981643 -0.000000000072 -1051.25771981641 0.000000000016 -1051.25771982 9 1.046571403622e+03 -5.460491319425e+03 1.864186554131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.461963 -18.716249 -14.007653 -14.007278 -13.998821 -9.942689 -9.940954 -9.932059 -9.930378 -9.918038 -9.917840 -9.891165 -9.890277 -9.888130 -9.884505 -9.883979 -9.878414 -6.433482 -4.650053 -4.649290 -4.648909 -0.900514 -0.873961 -0.850268 -0.819833 -0.712525 -0.690579 -0.675259 -0.662351 -0.634370 -0.600343 -0.589603 -0.578314 -0.537902 -0.525550 -0.514953 -0.498545 -0.487266 -0.468598 -0.453466 -0.423237 -0.410419 -0.402731 -0.397523 -0.385546 -0.378135 -0.371260 -0.370549 -0.360095 -0.358113 -0.356550 -0.346684 -0.337519 -0.328198 -0.325582 -0.320329 -0.308087 -0.302938 -0.297409 -0.287753 -0.278193 -0.275033 -0.273642 -0.268537 -0.264572 -0.235941 -0.229803 -0.203931 -0.192947 -0.179213 -0.003206 0.038234 0.042798 0.046256 0.058015 0.067356 0.089254 0.092930 0.095379 0.099453 0.102723 0.112924 0.114551 0.116226 0.118870 0.123480 0.134262 0.138423 0.139114 0.140396 0.146340 0.157560 0.160622 0.164222 0.166266 0.169821 0.172589 0.181555 0.182361 0.186451 0.190560 0.194442 0.203663 0.212031 0.214712 0.217870 0.223541 0.234403 0.239859 0.241232 0.249919 0.253064 0.258876 0.267133 0.274675 0.282753 0.287243 0.291967 0.296288 0.302198 0.315654 0.317966 0.324453 0.331977 0.335249 0.346027 0.350259 0.352578 0.358498 0.366469 0.379824 0.382623 0.388512 0.405242 0.413970 0.425923 0.426120 0.438095 0.443581 0.460200 0.466065 0.472730 0.479190 0.486519 0.502178 0.509692 0.516609 0.554860 0.565128 0.572593 0.612083 0.632035 0.648147 0.662880 0.667290 0.695549 0.698740 0.757128 0.766453 0.788932 0.805828 0.835592 0.844205 0.866175 0.872811 0.883717 0.893980 0.908770 0.915539 0.934870 0.958436 0.965739 0.987366 0.987835 1.001328 1.017123 1.040666 1.051342 1.057600 1.072683 1.078431 1.083297 1.086028 1.092315 1.127291 1.135971 1.143793 1.154530 1.163588 1.184779 1.194618 1.196778 1.217367 1.221328 1.254703 1.279959 1.301028 1.322790 1.346382 1.371338 1.381649 1.422181 1.499061 1.510823 1.690605 4.789193 4.793552 4.840947 6.359217 22.436975 22.445924 22.485560 22.561258 22.585195 22.592331 22.607159 22.639209 22.641929 22.663312 22.680689 22.699138 31.491034 31.503992 31.539473 41.549999 166.743293 106.132824 29.119507 22.046712 22.046722 22.048090 15.958351 15.958431 15.957220 15.957053 15.959304 15.959114 15.956631 15.956684 15.958020 15.958635 15.958609 15.957501 15.605887 14.668826 14.671517 14.673977 1.907414 1.732191 2.259362 2.105172 1.433948 1.423121 1.630292 1.456436 1.629462 1.518668 1.493642 1.667252 1.459519 1.426456 1.504185 1.260740 1.368651 1.180167 1.222405 1.177357 1.152839 1.194746 1.106563 1.140183 1.167000 1.031037 1.152047 1.140429 1.147339 1.128014 1.403247 1.564235 1.202284 1.246945 1.435479 1.324123 1.269300 1.453198 1.436005 1.429272 1.338656 1.427132 1.243447 1.303810 1.839924 1.950344 1.986998 1.961939 1.743109 2.940468 2.045512 1.892750 2.256043 1.374890 1.532920 1.270198 1.275449 1.448134 1.408013 1.187563 1.221747 1.114770 1.387081 1.163378 1.285042 1.346011 1.170336 1.214726 1.286905 1.238475 1.264080 1.220434 1.195782 1.126884 1.119238 1.161755 1.362000 1.319507 1.260006 1.381670 1.281917 1.323342 1.213685 1.241469 1.504598 1.141393 1.132609 1.436631 1.232243 1.345251 1.346031 1.340830 1.303263 1.518505 1.447686 1.657806 1.410260 1.470330 1.418090 1.644390 1.759853 1.417330 1.742853 1.472207 1.670742 1.805780 1.749663 2.001452 1.858817 1.686593 2.266924 2.193323 2.657075 2.311785 2.164519 1.936006 2.553622 2.230132 2.415087 2.192521 2.442845 2.169764 2.225627 1.867737 2.172201 1.940504 2.047721 2.244186 2.074481 1.975314 2.472111 2.252077 2.311174 2.182274 2.189921 2.006799 2.098727 2.506928 2.728546 2.661539 2.568675 2.573943 2.566800 2.599046 2.955841 2.877600 2.896625 2.972815 2.825934 2.970094 2.983323 2.942657 2.892025 2.995532 2.848984 2.756245 2.944458 2.893970 2.979030 2.609324 2.610543 2.606592 2.646496 2.669448 2.612931 2.729451 2.616823 2.760342 2.717148 2.688994 2.790318 2.610158 2.655243 2.931396 2.946754 2.837397 3.101398 2.807778 3.471513 3.508416 3.263258 3.608009 3.303576 5.049557 11.483065 11.527982 11.499387 25.543047 57.415889 57.414963 57.417930 57.409831 57.393576 57.394211 57.399464 57.378380 57.378672 57.389603 57.376485 57.379973 80.072076 80.070800 80.075167 105.845193 431.553085 1.046571403622D+03 PT6364.900S 2018-01-15T16:35:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 P O N N N 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 1.232423 -0.634084 -0.459251 -0.436744 -0.474081 -0.040289 -0.009282 -0.436402 -0.439483 -0.328763 -0.337585 -0.728070 -0.728714 -0.366244 -0.427274 -0.412615 -0.357595 0.286795 0.270535 0.224731 0.252521 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0.09484 1.17435 0.81423 0.73259 0.61424 0.83997 0.91549 0.86357 0.04593 0.18107 0.15761 1.17424 0.81434 0.72842 0.69776 0.91820 0.90430 0.89594 0.20561 0.19697 0.17333 1.17424 0.81434 0.72836 0.69833 0.92540 0.89018 0.90259 0.22545 0.16055 0.18825 1.17431 0.81419 0.72532 0.62723 0.87810 0.87951 0.89778 0.08427 0.14146 0.14562 1.17432 0.81422 0.72587 0.62126 0.86308 0.86987 0.91795 0.12755 0.09842 0.19019 1.17433 0.81425 0.72541 0.61837 0.87552 0.91353 0.85666 0.14641 0.18864 0.08021 1.17431 0.81425 0.72297 0.64095 0.92202 0.86506 0.86364 0.13568 0.11474 0.09314 0.51346 0.22820 0.51180 0.21482 0.51358 0.24843 0.50848 0.22784 0.51339 0.24990 0.51054 0.24285 0.51263 0.23479 0.51430 0.28709 0.51610 0.27778 0.51059 0.23358 0.50797 0.26223 0.50896 0.26544 0.50757 0.27925 0.50753 0.27935 0.50807 0.26364 0.50903 0.26598 0.51195 0.24631 0.51303 0.29850 0.51527 0.29116 0.51359 0.27446 0.51501 0.28605 0.51403 0.30347 0.51528 0.29969 0.51227 0.28752 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 P O N N N 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 1.229756 -0.645153 -0.435489 -0.440542 -0.525641 -0.009977 -0.024415 -0.460938 -0.438222 -0.350152 -0.339063 -0.709107 -0.707695 -0.367805 -0.402736 -0.393323 -0.346769 0.258343 0.273380 0.237987 0.263684 0.236711 0.246612 0.252586 0.198611 0.206120 0.255833 0.229803 0.225602 0.213184 0.213124 0.228290 0.224985 0.241743 0.188470 0.193576 0.211953 0.198933 0.182497 0.185033 0.200211 0.00000 3.98499679e-02 6.48117591e-02 5.96297715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1013 0.1647 1.5156 1.5279 -101.1019 -102.1243 -121.1530 0.9653 2.4861 -2.3081 7.0245 6.0021 -13.0266 0.9653 2.4861 -2.3081 28.4555 14.4458 38.6880 14.8072 0.2814 6.3387 -11.9976 6.6170 3.6124 -2.7884 -3413.0635 -2114.3731 -868.6928 98.7218 2.4140 75.3093 17.6089 8.4096 0.6687 -907.2446 -710.2913 -506.1834 -6.3743 -8.4677 35.2281 0 -1051.2577198 3.202E-9 2.049E-5 5.2225598,4.4623826,-9.6849424,0.7176934,1.8483383,-1.7159993 C01 [X(C12H24N3O1P1)] 0.03985 0.0648118 0.5962977 @ 0.000066912 0.000010487 0.000086451 -0.000001524 -0.000020109 -0.000032024 -0.000025524 -0.000005917 -0.000062568 0.000023015 -0.000000130 -0.000080744 -0.000055728 0.000027071 0.000046861 -0.000010141 -0.000001173 0.000012831 -0.000006099 0.000025663 0.000019245 0.000004092 -0.000027940 -0.000006567 -0.000015360 -0.000008637 0.000056127 0.000010100 0.000008581 -0.000047077 -0.000033171 -0.000043085 -0.000023030 0.000010944 -0.000014251 -0.000021998 -0.000006007 0.000006766 0.000010562 0.000012683 -0.000010227 -0.000001491 0.000023005 -0.000014138 0.000005765 0.000000992 0.000012058 -0.000011571 0.000005082 0.000003136 0.000018944 0.000009845 -0.000000550 -0.000007564 -0.000003716 -0.000013309 0.000012978 0.000002860 0.000003070 -0.000009959 -0.000001206 -0.000000868 -0.000010467 0.000004042 0.000003485 -0.000001364 -0.000010344 -0.000000631 -0.000012837 0.000001307 0.000012299 0.000014200 0.000003278 0.000006498 0.000024006 0.000004868 0.000000355 0.000019730 -0.000000179 -0.000003022 0.000008331 0.000002384 0.000008157 -0.000019226 -0.000002520 -0.000003329 -0.000017899 -0.000000601 0.000000686 -0.000024960 -0.000000853 -0.000000252 0.000020206 0.000002191 0.000003194 0.000017176 -0.000000798 0.000003177 0.000022899 0.000005883 0.000007926 -0.000008510 -0.000000339 0.000012817 0.000000651 -0.000009491 -0.000000561 0.000009782 0.000000890 -0.000001119 0.000005015 0.000002367 0.000010555 -0.000007351 -0.000001106 0.000012851 0.000003292 -0.000007491 -0.000007929 -0.000002655 -0.000004544 -0.000001660 -0.000005188 233.1216609999999 AuxInfo=1/0/N:12,13,16,17,14,15,10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:16.1,17.4/rA:41P4O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s5;s5;s6;s7;s10;s11;s14;s15s16;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000241657 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H24N3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.1216609999999 0 1 AuxInfo=1/0/N:12,13,16,17,14,15,10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:16.1,17.4/rA:41P4O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s5;s5;s6;s7;s10;s11;s14;s15s16;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20879.inp" -scrdir="/scratch/" chk=000241657-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 000241657 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 31 16 14 14 14 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 30.9737634 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 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000426 0.000122 0.073836 0.026964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.536309e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.4756554467 226 516 226 70 70 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 0 233.1216609999999 AuxInfo=1/0/N:12,13,16,17,14,15,10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:16.1,17.4/rA:41P4O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s5;s5;s6;s7;s10;s11;s14;s15s16;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.613620 0.000000 1.797413 2.890120 0.000000 1.794346 2.899023 2.738233 0.000000 1.725183 2.789074 2.812382 2.782806 0.000000 2.846662 3.327723 1.523466 3.562792 4.210891 0.000000 2.828709 3.283484 4.129167 1.521833 3.682940 4.750192 0.000000 2.820021 3.259551 1.520882 4.129971 3.696359 1.517304 5.382806 0.000000 2.840467 3.349473 3.534159 1.519550 4.185805 3.753303 1.518163 4.737898 0.000000 2.789236 4.162360 3.275465 3.246316 1.481950 4.794602 4.309849 4.323216 4.760961 0.000000 2.765808 3.088028 4.020061 3.960907 1.480288 5.273511 4.478721 4.545242 5.223837 2.568525 0.000000 4.105183 4.777972 2.577140 4.364696 5.368619 1.515293 5.590467 2.661941 4.366360 5.636409 6.579187 0.000000 4.080819 4.704623 5.311614 2.578229 4.502770 6.060423 1.515504 6.683643 2.658535 4.769833 5.251587 6.732702 0.000000 3.643202 4.972855 3.415754 4.386600 2.533440 4.864279 5.651829 4.095517 5.827128 1.549530 3.416898 5.535529 6.211413 0.000000 4.021599 4.411904 4.845356 5.292954 2.538825 6.142126 5.960933 5.115684 6.640909 3.018766 1.552024 7.372622 6.637323 3.266730 0.000000 4.524702 5.529836 4.432899 5.598614 3.185280 5.793742 6.743760 4.700487 7.042263 2.618856 3.424598 6.608898 7.353569 1.546389 2.587370 0.000000 4.219401 4.794243 4.438692 5.632619 2.945086 5.678002 6.613035 4.437018 6.987257 3.124731 2.617234 6.766694 7.407786 2.621003 1.549081 1.552101 0.000000 2.899171 2.891140 2.231764 3.553571 4.493693 1.100230 4.444339 2.209854 3.406387 5.320987 5.402888 2.231388 5.862015 5.623465 6.443638 6.499346 6.186359 0.000000 2.868279 2.791220 4.426902 2.226953 3.697092 4.995496 1.100402 5.473812 2.215373 4.629220 4.155815 6.045721 2.232217 5.982652 5.700704 6.875819 6.498312 4.534131 0.000000 3.697944 4.290372 2.205445 4.938936 4.254843 2.269944 6.292910 1.095231 5.641483 4.603200 5.101850 2.899307 7.506196 3.996291 5.388513 4.488009 4.417742 3.145692 6.458277 0.000000 2.896095 2.813987 2.252473 4.469049 3.716918 2.242698 5.524833 1.098032 5.046725 4.637790 4.226819 3.572388 6.903959 4.529211 4.795159 4.866395 4.244793 2.470730 5.394217 1.861496 0.000000 3.723006 4.399022 4.075056 2.205538 4.975779 4.183926 2.270944 5.332268 1.095244 5.298213 6.132574 4.426544 2.893654 6.289298 7.490977 7.629213 7.752714 3.956228 3.151422 6.131719 5.801904 0.000000 2.941536 2.976064 3.539642 2.257242 4.527819 3.389838 2.241674 4.450806 1.097966 5.334830 5.432681 4.121605 3.565473 6.288164 6.859208 7.388451 7.154076 2.755976 2.476024 5.439285 4.625439 1.859187 0.000000 2.812255 4.353971 3.158412 2.665266 2.108684 4.597852 3.807432 4.467847 4.132028 1.105487 3.417828 5.237741 4.134768 2.179132 4.091675 3.546861 4.176682 5.132419 4.371279 4.792836 4.959683 4.491912 4.855418 0.000000 3.629332 4.844717 4.358351 3.917535 2.107783 5.870152 4.701871 5.379156 5.424628 1.109255 2.668430 6.729231 4.890380 2.202414 2.918482 2.859348 3.371041 6.331793 4.961564 5.656018 5.598147 5.958373 6.074465 1.780491 0.000000 3.343039 3.580820 4.829027 4.139348 2.139013 6.075405 4.317907 5.517290 5.346153 3.011368 1.112227 7.359983 4.849793 4.132408 2.177705 4.202563 3.528424 6.108721 3.921486 6.134413 5.211959 6.245536 5.654498 3.723873 2.765162 0.000000 2.703891 2.438623 4.000288 4.139042 2.089392 5.011000 4.553977 4.270131 5.179341 3.444456 1.105554 6.437395 5.551544 4.176420 2.195207 4.140039 3.059143 4.969111 4.033531 4.948742 3.718772 6.181976 5.164909 4.188144 3.720915 1.781357 0.000000 4.431780 5.343264 2.708478 4.730940 5.399278 2.165186 6.103675 2.803251 5.003671 5.410394 6.663467 1.103564 7.130059 5.054685 7.270797 6.132395 6.497979 3.128486 6.632314 2.654904 3.858039 5.012574 4.941123 5.025194 6.502606 7.492915 6.662381 0.000000 4.281311 5.031504 3.022277 4.076990 5.623509 2.169061 5.184821 3.526895 3.831890 5.820455 6.918518 1.105231 6.202700 5.926135 7.850882 7.156473 7.394961 2.596920 5.774971 3.885341 4.397414 3.658411 3.696255 5.233263 6.864007 7.573055 6.838109 1.785726 0.000000 4.974704 5.395306 3.494409 5.333358 6.296878 2.168114 6.458175 3.176876 5.167940 6.657891 7.411883 1.106097 7.659957 6.484674 8.173667 7.444995 7.505558 2.597533 6.829881 3.321258 3.933944 5.222130 4.746542 6.317179 7.757969 8.229440 7.154576 1.794866 1.792162 0.000000 4.951986 5.326581 6.214325 3.490987 5.487086 6.806924 2.166789 7.528363 3.164706 5.851352 6.112399 7.457107 1.106091 7.303617 7.542483 8.415427 8.390387 6.471954 2.604047 8.407063 7.690713 3.303413 3.914745 5.239965 5.937104 5.628415 6.308545 7.951817 6.855611 8.313011 0.000000 4.410328 5.302798 5.326140 2.706003 4.822544 6.072449 2.165520 6.787940 2.801100 4.797098 5.786754 6.516601 1.103674 6.127264 7.074109 7.412747 7.682634 6.015212 3.129145 7.512974 7.174767 2.652018 3.853701 3.961357 4.969254 5.490956 6.190026 6.815888 5.884757 7.482284 1.794848 0.000000 4.252129 4.907282 5.629437 3.033782 4.248611 6.582768 2.169865 6.984943 3.528816 4.431997 4.805816 7.362665 1.105014 5.949391 6.099328 6.963766 7.014267 6.459144 2.590505 7.761453 7.141896 3.885635 4.396191 3.945794 4.314404 4.230628 5.246413 7.664221 6.940827 8.334311 1.790994 1.787351 0.000000 3.320855 4.640129 2.600513 4.186162 2.727305 3.936045 5.592396 3.150926 5.488904 2.150365 3.785189 4.533990 6.345589 1.106097 3.823065 2.190924 2.969596 4.793062 5.946241 2.956308 3.738622 5.924553 5.827775 2.498505 3.085624 4.644333 4.304968 4.017127 5.024582 5.441698 7.417531 6.231587 6.269102 0.000000 4.500549 5.940033 4.135820 4.918297 3.459075 5.531576 6.190516 4.909986 6.336756 2.168962 4.389741 5.960142 6.551084 1.110319 4.184391 2.176136 3.551659 6.366615 6.663493 4.694889 5.480114 6.638197 6.915562 2.428722 2.564559 4.968285 5.224590 5.340174 6.255669 6.936821 7.657039 6.299544 6.276834 1.778093 0.000000 4.667525 5.243496 5.516558 5.663581 3.003753 6.914866 6.273364 5.967869 7.085974 3.042226 2.191645 8.054191 6.710419 3.347330 1.108603 2.649937 2.171207 7.269323 6.102254 6.185852 5.768970 7.862235 7.449223 4.096195 2.557743 2.383834 3.076881 7.876285 8.453090 8.926325 7.629556 7.088752 6.033586 4.161930 4.040952 0.000000 4.723979 4.767831 5.631412 6.088540 3.430734 6.801054 6.608668 5.713914 7.337366 4.099838 2.152690 8.117535 7.330877 4.335811 1.108315 3.493772 2.195213 6.992658 6.185511 6.018027 5.203663 8.259256 7.448040 5.151213 3.959060 2.578671 2.371774 8.085710 8.643946 8.840683 8.152748 7.879167 6.770121 4.816817 5.259692 1.770215 0.000000 5.254655 6.243907 4.819238 6.369702 4.121043 6.036597 7.618173 4.851804 7.758220 3.542596 4.420627 6.700864 8.280908 2.166200 3.521810 1.108950 2.183767 6.845442 7.787924 4.391322 5.089959 8.289760 8.052112 4.337041 3.884755 5.266821 5.011337 6.095183 7.347298 7.451479 9.354840 8.270591 7.958528 2.455261 2.516437 3.646764 4.288860 0.000000 5.258369 6.272751 5.370931 6.160650 3.721113 6.792234 7.185040 5.765369 7.656888 2.963201 3.768929 7.594213 7.603995 2.183921 2.746362 1.110840 2.168791 7.467339 7.320918 5.588441 5.908838 8.222984 8.100215 3.889318 2.779706 4.309399 4.637017 7.104511 8.065601 8.473317 8.657750 7.659092 7.072967 3.095840 2.447158 2.353338 3.596852 1.774845 0.000000 5.260728 5.681346 5.406776 6.727590 4.030219 6.544972 7.679739 5.195183 8.059440 4.188176 3.504111 7.616669 8.476570 3.537092 2.175806 2.170589 1.108110 7.052377 7.506073 5.053098 4.910525 8.840980 8.175776 5.246575 4.325020 4.331431 3.819524 7.309230 8.321832 8.276817 9.443145 8.774359 8.044793 3.868424 4.337255 2.656649 2.361464 2.407714 2.537116 0.000000 3.685947 4.127350 3.708752 5.280257 2.834572 4.787396 6.328299 3.458272 6.509260 3.322568 2.716292 5.929287 7.310993 2.828242 2.189153 2.194592 1.108750 5.274247 6.188579 3.473020 3.183720 7.298411 6.537372 4.245565 3.865841 3.790039 2.820209 5.735570 6.637858 6.586839 8.268459 7.597510 7.071346 2.755574 3.866628 3.070796 2.700857 2.589731 3.092590 1.778747 0.000000 C12H24N3OP 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 0 233.1216609999999 AuxInfo=1/0/N:12,13,16,17,14,15,10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:16.1,17.4/rA:41P4O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s5;s5;s6;s7;s10;s11;s14;s15s16;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5107538 0.3414296 0.2579601 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= 11935 NPrTT= 58398 LenC2= 11031 LenP2D= 34643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.53D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 222 222 222 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1050.72362645662 -1050.48759510088 0.236031355740 -1050.90152747256 -0.413932371679 -1051.15316998063 -0.251642508068 -1051.24367722140 -0.090507240770 -1051.25552906164 -0.011851840240 -1051.25736585276 -0.001836791118 -1051.25745280230 -0.000086949549 -1051.25746512367 -0.000012321367 -1051.25775477479 -0.000289651116 -1051.25775135077 0.000003424017 -1051.25775602040 -0.000004669633 -1051.25775602332 -0.000000002916 -1051.25775606128 -0.000000037959 -1051.25775606285 -0.000000001567 -1051.25775606310 -0.000000000252 -1051.25775606309 0.000000000007 -1051.25775606306 0.000000000030 -1051.25775606 18 1.046571155453e+03 -5.460490633591e+03 1.864186066628e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 939524096 MDV= 610349419 LenX= 610349419 LenY= 610297902 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= 25651 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860063. 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= 25651 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= 1.09D-14 1.00D-09 XBig12= 1.84D+02 4.09D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 6.31D+01 2.26D+00. 123 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.24D-01 6.82D-02. 123 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 3.75D-05 4.48D-04. 61 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.30D-09 3.03D-06. 4 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.34D-13 2.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 557 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.478 -1.158 180.389 3.517 -1.321 145.977 289.275 -7.339 283.242 -1.088 -1.248 279.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3458.800S 2018-01-15T16:49:57.000+01:00 -76.46198 -18.71630 -14.00764 -14.00726 -13.99887 -9.94269 -9.94094 -9.93204 -9.93038 -9.91804 -9.91783 -9.89116 -9.89026 -9.88814 -9.88453 -9.88399 -9.87841 -6.43350 -4.65007 -4.64930 -4.64892 -0.90051 -0.87395 -0.85028 -0.81985 -0.71254 -0.69058 -0.67526 -0.66234 -0.63437 -0.60035 -0.58961 -0.57831 -0.53791 -0.52554 -0.51496 -0.49855 -0.48726 -0.46860 -0.45346 -0.42324 -0.41041 -0.40273 -0.39753 -0.38555 -0.37814 -0.37126 -0.37055 -0.36009 -0.35811 -0.35654 -0.34669 -0.33753 -0.32820 -0.32558 -0.32034 -0.30809 -0.30294 -0.29740 -0.28776 -0.27819 -0.27504 -0.27364 -0.26854 -0.26458 -0.23596 -0.22981 -0.20394 -0.19296 -0.17925 -0.00321 0.03822 0.04280 0.04620 0.05800 0.06735 0.08926 0.09294 0.09539 0.09949 0.10273 0.11292 0.11455 0.11623 0.11887 0.12348 0.13427 0.13843 0.13911 0.14039 0.14634 0.15756 0.16062 0.16422 0.16627 0.16982 0.17260 0.18156 0.18237 0.18645 0.19056 0.19444 0.20366 0.21203 0.21471 0.21786 0.22357 0.23438 0.23985 0.24124 0.24992 0.25306 0.25885 0.26714 0.27466 0.28276 0.28725 0.29195 0.29629 0.30219 0.31566 0.31797 0.32445 0.33198 0.33524 0.34603 0.35026 0.35259 0.35847 0.36646 0.37981 0.38264 0.38849 0.40526 0.41405 0.42591 0.42616 0.43809 0.44352 0.46019 0.46606 0.47273 0.47915 0.48650 0.50216 0.50965 0.51657 0.55483 0.56511 0.57252 0.61208 0.63198 0.64814 0.66286 0.66720 0.69551 0.69877 0.75711 0.76645 0.78889 0.80581 0.83559 0.84419 0.86619 0.87279 0.88372 0.89400 0.90879 0.91555 0.93485 0.95843 0.96572 0.98736 0.98784 1.00134 1.01713 1.04069 1.05134 1.05762 1.07269 1.07843 1.08329 1.08604 1.09232 1.12727 1.13596 1.14378 1.15452 1.16358 1.18479 1.19463 1.19678 1.21739 1.22133 1.25469 1.27994 1.30103 1.32278 1.34637 1.37134 1.38164 1.42218 1.49904 1.51081 1.69051 4.78915 4.79354 4.84093 6.35920 22.43698 22.44593 22.48555 22.56125 22.58520 22.59234 22.60715 22.63921 22.64194 22.66330 22.68068 22.69913 31.49105 31.50398 31.53945 41.54994 166.74328 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 P O N N N 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 1.228891 -0.644934 -0.435489 -0.440449 -0.525190 -0.010007 -0.024308 -0.460887 -0.438072 -0.350017 -0.339213 -0.709020 -0.707807 -0.367811 -0.402688 -0.393246 -0.347015 0.258344 0.273403 0.237930 0.263718 0.236702 0.246554 0.252563 0.198554 0.206159 0.255897 0.229785 0.225576 0.213150 0.213120 0.228305 0.225015 0.241714 0.188443 0.193578 0.211935 0.198940 0.182487 0.185114 0.200276 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 P O N N N C C C C C C C C C C C C 1.228891 -0.644934 -0.435489 -0.440449 -0.525190 0.248337 0.249095 0.040761 0.045183 0.101101 0.122843 -0.040509 -0.041367 0.062346 0.002824 -0.011819 0.038375 0.00000 -3.89521650e-02 6.26791532e-02 -5.96632360e-01 1.93478453e+02 -1.15756794e+00 1.80388963e+02 3.51707382e+00 -1.32068854e+00 1.45977199e+02 -15.2479 -6.5650 -0.0010 -0.0006 0.0005 6.8080 11.6966 26.8645 40.3252 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 -10.4618 26.1875 40.1920 51.5804 65.9332 82.9109 97.5827 128.1716 157.0793 176.8135 188.9806 194.6927 204.7049 216.3296 240.5200 261.4554 291.9147 304.7175 314.3865 331.6308 362.1694 381.3962 390.3007 409.1443 426.7360 449.1494 491.5525 509.5869 564.1591 606.0788 677.0014 737.9289 751.9192 758.2190 802.2578 831.4917 837.9001 839.8406 877.3036 882.8480 895.3419 898.3947 908.1267 965.0322 971.3916 972.1637 989.4794 1002.9152 1025.1106 1028.8288 1048.0812 1058.5488 1064.8215 1069.5901 1102.7499 1109.6197 1117.8493 1129.2057 1136.1471 1143.7825 1163.0410 1168.2953 1173.8591 1185.4295 1216.8785 1233.1424 1237.3485 1243.2103 1260.5570 1284.0533 1319.0480 1332.6197 1339.1367 1349.8934 1351.6686 1362.6570 1370.7366 1376.0712 1377.1700 1396.1834 1398.4362 1451.0024 1454.3560 1455.4580 1461.3292 1462.9764 1463.4073 1464.5966 1466.4214 1472.6008 1473.9257 1480.5302 1489.2178 2931.5358 2951.7840 2968.9516 2971.1074 2974.2108 2977.4806 2983.0013 2983.9013 3009.7093 3020.9195 3029.9254 3043.2938 3045.7582 3052.7974 3065.4679 3066.0126 3072.3241 3073.4295 3074.2310 3076.1315 3098.4155 3098.7123 3175.6794 3177.6109 3.3491 3.0009 3.5451 3.3335 3.1360 3.2227 3.1910 2.4108 3.4338 1.5412 1.6701 2.0333 1.6585 3.1364 3.4318 3.6654 2.3221 4.2527 2.3265 3.8894 3.4498 2.6414 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