Gaussian 09 GINC-KIMIK2063 CBGUSER 000255598 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.15249999999997 0 1 AuxInfo=1/0/N:15,8,12,13,10,11,6,7,4,5,14,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6s7;s3;s9;s9;s10;s11;s12s13;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1704.inp" -scrdir="/scratch/" chk=000255598.chk nprocshared=4 mem=3GB #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 000255598 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 14 14 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 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 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 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 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 3 4 6 3 5 7 9 16 5 17 18 19 20 8 21 22 8 23 24 25 26 10 11 12 27 13 28 14 29 14 30 15 31 32 33 1.5212 1.5075 1.5007 1.5212 1.5075 1.5007 1.515 1.1194 1.5611 1.1086 1.1011 1.1011 1.1086 1.5454 1.1099 1.1112 1.5454 1.1112 1.1099 1.1043 1.1064 1.4023 1.4024 1.3958 1.0919 1.3958 1.0919 1.4037 1.0874 1.4038 1.0874 1.4949 1.0978 1.0999 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 3 3 5 1 1 1 2 2 9 1 1 1 5 5 17 2 2 2 4 4 19 1 1 1 8 8 21 2 2 2 8 8 23 6 6 6 7 7 25 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 14 14 14 31 31 32 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 4 6 6 5 7 7 2 9 16 9 16 16 5 17 18 17 18 18 4 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 15 15 31 32 33 32 33 33 102.6002 107.3515 111.1206 102.6003 107.3516 111.1205 102.8856 112.1296 110.9341 112.13 110.9343 107.8398 105.742 107.2867 112.1832 111.2255 112.7482 107.5664 105.7419 112.1832 107.2867 112.7482 111.2256 107.5665 114.2863 108.1635 107.3586 110.0699 110.4536 106.1482 114.2861 107.3586 108.1635 110.4537 110.0701 106.1481 113.1573 109.7128 109.1533 109.7128 109.1532 105.6755 120.2558 120.2534 119.4219 120.3139 119.7573 119.9282 120.313 119.7558 119.9305 120.3132 119.651 120.0358 120.3139 119.6552 120.0309 119.3237 120.348 120.3245 112.2837 110.5986 112.2548 107.2145 106.9846 107.2176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 3 3 3 6 6 6 3 3 3 4 4 4 5 5 5 7 7 7 3 3 3 7 7 7 3 3 3 5 5 5 1 1 2 2 16 16 1 1 1 17 17 17 18 18 18 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 11 11 3 3 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 12 13 13 13 1 1 1 1 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 4 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 2 9 16 2 9 16 5 17 18 5 17 18 8 21 22 8 21 22 1 9 16 1 9 16 4 19 20 4 19 20 8 23 24 8 23 24 10 11 10 11 10 11 2 19 20 2 19 20 2 19 20 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 15 13 15 12 15 12 15 31 32 33 31 32 33 -43.4097 77.2676 -162.0914 73.7628 -165.56 -44.919 26.4252 -92.369 149.71 -88.0277 153.1781 35.2571 -55.4175 -178.392 67.4516 56.0332 -66.9414 178.9022 43.4095 -77.2674 162.0912 -73.7629 165.5601 44.9188 -26.4248 -149.7095 92.3695 88.0282 -35.2565 -153.1775 55.4176 -67.4514 178.3922 -56.0332 -178.9022 66.9415 -149.0982 33.9365 -33.931 149.1036 88.4856 -88.4798 -0.0003 122.9261 -116.1475 116.1469 -120.9267 -0.0003 -122.9268 -0.0004 120.926 35.2193 158.1044 -86.5375 157.1548 -79.9601 35.398 -85.9544 36.9307 152.2888 -35.2193 -158.1044 86.5375 85.9544 -36.9307 -152.2888 -157.1548 79.9601 -35.398 -177.1742 3.1146 -0.1836 -179.8949 177.1742 -3.1152 0.1836 179.8942 0.1512 -179.8663 179.8619 -0.1556 -0.151 179.8659 -179.8611 0.1558 -0.1158 -179.4158 179.9017 0.6017 0.1158 179.4159 -179.9012 -0.6011 -29.5843 90.1317 -150.1676 151.1228 -89.1612 30.5394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7477 LenP2D= 25238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.95D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00369 0.00567 0.00833 0.01020 0.01444 0.01567 0.01894 0.02060 0.02079 0.02080 0.02098 0.02100 0.02113 0.02118 0.02709 0.03082 0.03351 0.04025 0.04302 0.04869 0.05007 0.05083 0.05440 0.05488 0.05767 0.06125 0.06676 0.07156 0.07241 0.07637 0.07767 0.07999 0.08237 0.08318 0.08789 0.09077 0.09389 0.09496 0.09725 0.10502 0.12166 0.12872 0.14170 0.15548 0.15967 0.16000 0.16000 0.16000 0.16000 0.16170 0.17762 0.18246 0.22000 0.22365 0.22904 0.24378 0.24465 0.24958 0.24996 0.26882 0.27784 0.28743 0.28756 0.30322 0.31095 0.31629 0.32116 0.32207 0.32478 0.32525 0.32606 0.32672 0.32748 0.32898 0.33194 0.33363 0.33559 0.33657 0.33726 0.33925 0.33962 0.34591 0.34623 0.35034 0.35117 0.36152 0.41588 0.41589 0.45108 0.45153 0.45614 0.48034 RFO step: Lambda=-3.10344885D-07. 1 2 0.00091123 0.00000044 0.00000170 0.00000168 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 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 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 2.85199 2.84846 2.84286 2.85197 2.84845 2.84286 2.88720 2.09065 3.00828 2.08384 2.08461 2.08461 2.08384 2.94873 2.08769 2.09149 2.94873 2.09149 2.08769 2.09272 2.09264 2.67459 2.67470 2.66840 2.07029 2.66827 2.07030 2.68159 2.07397 2.68172 2.07399 2.87209 2.08721 2.09339 2.08730 1.77229 1.87982 1.94697 1.77231 1.87982 1.94697 1.82444 1.96198 1.90173 1.96201 1.90174 1.90926 1.83774 1.90115 1.92281 1.92596 1.97895 1.89570 1.83775 1.92281 1.90116 1.97895 1.92596 1.89569 1.97806 1.89471 1.86446 1.92737 1.92548 1.86957 1.97805 1.86446 1.89471 1.92549 1.92738 1.86957 1.93546 1.92488 1.90866 1.92489 1.90866 1.85965 2.10357 2.10351 2.07473 2.10214 2.06633 2.11469 2.10215 2.06631 2.11470 2.11476 2.08669 2.08173 2.11475 2.08669 2.08174 2.05784 2.11270 2.11250 1.94579 1.94040 1.94583 1.87153 1.88544 1.87130 -0.78991 1.34305 -2.82075 1.25754 -2.89269 -0.77331 0.46751 -1.59815 2.60734 -1.53060 2.68693 0.60923 -1.01269 3.12229 1.11152 0.91779 -1.23041 3.04200 0.78990 -1.34304 2.82074 -1.25756 2.89269 0.77329 -0.46748 -2.60732 1.59817 1.53064 -0.60920 -2.68690 1.01271 -1.11151 -3.12227 -0.91779 -3.04200 1.23041 -2.62543 0.57331 -0.57243 2.62632 1.54268 -1.54176 -0.00002 2.10330 -2.04894 2.04890 -2.13097 -0.00002 -2.10333 -0.00001 2.13094 0.73281 2.87026 -1.37338 2.86291 -1.28283 0.75672 -1.35689 0.78056 2.82010 -0.73281 -2.87026 1.37338 1.35689 -0.78056 -2.82010 -2.86290 1.28284 -0.75671 -3.08616 0.06265 -0.00078 -3.13516 3.08612 -0.06273 0.00074 3.13508 -0.00055 3.13927 3.13363 -0.00974 0.00063 -3.13921 -3.13350 0.00984 0.00188 -3.12174 -3.13795 0.02162 -0.00192 3.12170 3.13793 -0.02164 -0.51681 1.57053 -2.62557 2.64332 -1.55252 0.53456 0.00003 -0.00018 0.00007 0.00003 -0.00018 0.00007 0.00002 -0.00002 0.00011 0.00002 -0.00001 -0.00001 0.00002 -0.00006 -0.00001 0.00002 -0.00006 0.00002 -0.00001 0.00000 0.00008 0.00002 0.00002 0.00004 0.00001 0.00004 0.00001 0.00004 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00000 0.00003 -0.00006 0.00000 -0.00001 -0.00002 -0.00013 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00018 0.00013 -0.00004 -0.00018 0.00013 -0.00003 0.00010 0.00000 -0.00007 0.00000 -0.00007 0.00003 0.00007 -0.00005 -0.00013 0.00014 0.00003 -0.00007 0.00007 -0.00013 -0.00005 0.00003 0.00014 -0.00007 0.00011 -0.00004 0.00004 -0.00010 0.00007 -0.00009 0.00011 0.00004 -0.00004 0.00007 -0.00010 -0.00009 0.00015 -0.00010 0.00003 -0.00010 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00028 -0.00016 0.00011 0.00002 -0.00041 -0.00015 0.00055 0.00030 -0.00020 -0.00045 0.00017 -0.00008 0.00000 0.00023 0.00003 -0.00004 0.00020 -0.00001 -0.00024 0.00000 -0.00021 0.00037 0.00041 0.00000 -0.00001 0.00003 -0.00038 0.00012 0.00015 -0.00025 -0.00037 -0.00041 0.00000 -0.00012 -0.00015 0.00025 0.00001 -0.00003 0.00038 0.00008 -0.00023 0.00033 0.00002 -0.00009 0.00021 -0.00033 -0.00003 -0.00019 -0.00020 0.00013 0.00012 0.00019 0.00021 -0.00011 -0.00010 0.00004 0.00027 0.00006 0.00029 -0.00004 -0.00027 -0.00006 -0.00029 0.00007 0.00007 0.00007 0.00030 0.00031 0.00030 0.00015 -0.00046 0.00019 0.00015 -0.00046 0.00019 0.00017 -0.00005 0.00054 0.00007 -0.00004 -0.00004 0.00007 -0.00036 -0.00005 0.00011 -0.00036 0.00011 -0.00005 -0.00004 0.00029 0.00004 0.00004 0.00013 0.00003 0.00012 0.00003 0.00008 -0.00003 0.00008 -0.00003 0.00008 0.00002 0.00002 0.00002 -0.00014 0.00033 0.00015 -0.00014 0.00033 0.00015 -0.00025 -0.00022 0.00036 -0.00022 0.00037 -0.00001 -0.00009 0.00013 0.00027 -0.00016 -0.00023 0.00009 -0.00009 0.00027 0.00013 -0.00023 -0.00016 0.00009 0.00003 -0.00033 0.00008 -0.00003 0.00044 -0.00021 0.00003 0.00008 -0.00033 0.00044 -0.00003 -0.00021 0.00015 -0.00008 0.00023 -0.00008 0.00023 -0.00047 -0.00001 -0.00002 0.00005 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 -0.00007 0.00006 0.00001 -0.00007 0.00006 0.00001 0.00009 -0.00004 -0.00005 0.00018 -0.00005 0.00018 -0.00006 -0.00020 -0.00007 -0.00067 -0.00123 -0.00113 -0.00044 -0.00100 -0.00090 0.00041 0.00058 0.00023 0.00004 0.00022 -0.00013 0.00011 0.00037 0.00074 0.00020 0.00046 0.00083 0.00067 0.00123 0.00113 0.00044 0.00100 0.00090 -0.00040 -0.00023 -0.00058 -0.00004 0.00014 -0.00021 -0.00011 -0.00074 -0.00037 -0.00020 -0.00083 -0.00046 0.00049 0.00022 -0.00013 -0.00040 0.00018 -0.00009 0.00000 0.00014 -0.00003 0.00002 0.00016 -0.00001 -0.00015 0.00000 -0.00017 -0.00017 -0.00022 -0.00070 -0.00060 -0.00065 -0.00113 -0.00060 -0.00066 -0.00114 0.00017 0.00022 0.00070 0.00060 0.00066 0.00114 0.00060 0.00065 0.00113 0.00011 -0.00019 0.00037 0.00007 -0.00011 0.00018 -0.00037 -0.00009 -0.00019 -0.00020 0.00012 0.00011 0.00019 0.00021 -0.00010 -0.00009 0.00000 0.00022 0.00002 0.00024 0.00000 -0.00023 -0.00002 -0.00024 0.00006 0.00006 0.00007 0.00028 0.00029 0.00029 2.85215 2.84800 2.84305 2.85212 2.84799 2.84305 2.88737 2.09060 3.00881 2.08391 2.08456 2.08456 2.08391 2.94837 2.08764 2.09160 2.94837 2.09160 2.08764 2.09268 2.09293 2.67464 2.67475 2.66853 2.07033 2.66840 2.07033 2.68167 2.07394 2.68180 2.07396 2.87217 2.08722 2.09342 2.08732 1.77216 1.88014 1.94712 1.77217 1.88015 1.94711 1.82419 1.96176 1.90209 1.96179 1.90211 1.90925 1.83765 1.90128 1.92309 1.92580 1.97872 1.89578 1.83766 1.92309 1.90129 1.97873 1.92580 1.89578 1.97809 1.89438 1.86454 1.92735 1.92592 1.86936 1.97808 1.86454 1.89438 1.92593 1.92735 1.86936 1.93561 1.92481 1.90889 1.92481 1.90889 1.85918 2.10355 2.10348 2.07478 2.10213 2.06642 2.11462 2.10215 2.06639 2.11462 2.11469 2.08675 2.08174 2.11468 2.08675 2.08175 2.05793 2.11266 2.11245 1.94597 1.94035 1.94601 1.87146 1.88523 1.87123 -0.79058 1.34182 -2.82189 1.25710 -2.89369 -0.77421 0.46791 -1.59757 2.60757 -1.53056 2.68715 0.60910 -1.01258 3.12266 1.11226 0.91799 -1.22996 3.04283 0.79057 -1.34181 2.82187 -1.25712 2.89369 0.77419 -0.46788 -2.60755 1.59759 1.53060 -0.60907 -2.68711 1.01260 -1.11224 -3.12264 -0.91799 -3.04283 1.22996 -2.62494 0.57353 -0.57256 2.62592 1.54286 -1.54185 -0.00002 2.10344 -2.04896 2.04891 -2.13081 -0.00003 -2.10348 -0.00002 2.13076 0.73264 2.87003 -1.37409 2.86231 -1.28348 0.75558 -1.35750 0.77990 2.81896 -0.73264 -2.87003 1.37408 1.35749 -0.77990 -2.81897 -2.86231 1.28349 -0.75558 -3.08605 0.06246 -0.00041 -3.13509 3.08601 -0.06255 0.00037 3.13499 -0.00074 3.13907 3.13375 -0.00964 0.00083 -3.13900 -3.13360 0.00975 0.00188 -3.12152 -3.13793 0.02186 -0.00192 3.12147 3.13791 -0.02188 -0.51676 1.57060 -2.62551 2.64360 -1.55223 0.53485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000026 0.003315 0.000911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.648619e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 3 4 6 3 5 7 9 16 5 17 18 19 20 8 21 22 8 23 24 25 26 10 11 12 27 13 28 14 29 14 30 15 31 32 33 1.5092 1.5073 1.5044 1.5092 1.5073 1.5044 1.5278 1.1063 1.5919 1.1027 1.1031 1.1031 1.1027 1.5604 1.1048 1.1068 1.5604 1.1068 1.1048 1.1074 1.1074 1.4153 1.4154 1.4121 1.0956 1.412 1.0956 1.419 1.0975 1.4191 1.0975 1.5198 1.1045 1.1078 1.1046 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 4 3 3 5 1 1 1 2 2 9 1 1 1 5 5 17 2 2 2 4 4 19 1 1 1 8 8 21 2 2 2 8 8 23 6 6 6 7 7 25 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 14 14 14 31 31 32 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 4 6 6 5 7 7 2 9 16 9 16 16 5 17 18 17 18 18 4 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 15 15 31 32 33 32 33 33 101.545 107.7056 111.553 101.5456 107.706 111.5529 104.5326 112.4131 108.9611 112.4148 108.9616 109.3927 105.2949 108.928 110.1692 110.3496 113.3855 108.6154 105.2951 110.1691 108.9283 113.3857 110.3493 108.6151 113.3346 108.5591 106.8255 110.4304 110.3219 107.1185 113.3339 106.8258 108.5592 110.3222 110.4305 107.1185 110.8938 110.2878 109.3581 110.2881 109.3581 106.5502 120.5255 120.522 118.8732 120.4435 118.3922 121.163 120.4445 118.3909 121.1633 121.1669 119.5585 119.2745 121.1662 119.5586 119.2751 117.9057 121.0488 121.0372 111.4856 111.1765 111.4881 107.2305 108.0276 107.2173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 6 3 3 3 6 6 6 3 3 3 4 4 4 5 5 5 7 7 7 3 3 3 7 7 7 3 3 3 5 5 5 1 1 2 2 16 16 1 1 1 17 17 17 18 18 18 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 11 11 3 3 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 12 13 13 1 1 1 1 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 4 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 2 9 16 2 9 16 5 17 18 5 17 18 8 21 22 8 21 22 1 9 16 1 9 16 4 19 20 4 19 20 8 23 24 8 23 24 10 11 10 11 10 11 2 19 20 2 19 20 2 19 20 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 15 13 15 12 15 12 15 31 32 33 31 32 -45.2583 76.951 -161.6173 72.0517 -165.739 -44.3073 26.7861 -91.5672 149.3896 -87.697 153.9498 34.9065 -58.023 178.894 63.6856 52.5854 -70.4975 174.294 45.2578 -76.9504 161.6165 -72.0526 165.7392 44.3061 -26.7848 -149.3886 91.5684 87.6991 -34.9048 -153.9477 58.0241 -63.6845 -178.8932 -52.5852 -174.2939 70.4975 -150.4261 32.8484 -32.7976 150.4769 88.389 -88.3365 -0.001 120.5102 -117.3954 117.393 -122.0957 -0.0013 -120.5121 -0.0008 122.0936 41.9868 164.4536 -78.689 164.0324 -73.5008 43.3566 -77.7442 44.7226 161.58 -41.987 -164.4536 78.6889 77.744 -44.7225 -161.5801 -164.0323 73.5011 -43.3564 -176.8237 3.5896 -0.0449 -179.6315 176.8214 -3.5941 0.0425 179.6269 -0.0314 179.8669 179.5436 -0.5581 0.0364 -179.8635 -179.5364 0.5638 0.1076 -178.8625 -179.791 1.2389 -0.11 178.8602 179.7901 -1.2397 -29.6112 89.9848 -150.4342 151.451 -88.9529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:15,8,12,13,10,11,6,7,4,5,14,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6s7;s3;s9;s9;s10;s11;s12s13;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379043 0.000000 1.521154 1.521153 0.000000 1.507496 2.446706 2.363669 0.000000 2.446707 1.507497 2.363671 1.561060 0.000000 1.500717 2.896452 2.434685 2.480942 3.190952 0.000000 2.896455 1.500718 2.434685 3.190956 2.480942 2.579730 0.000000 2.558949 2.558947 2.911825 2.988009 2.988005 1.545410 1.545409 0.000000 2.519028 2.519033 1.515027 3.013930 3.013937 3.789950 3.789954 4.401027 0.000000 3.767214 2.903522 2.530377 3.972720 3.464395 4.948159 4.270457 5.246639 1.402329 0.000000 2.903515 3.767258 2.530381 3.464445 3.972803 4.270427 4.948175 5.246634 1.402369 2.421835 0.000000 4.902172 4.274001 3.814809 5.029950 4.638764 6.191551 5.664350 6.608102 2.427110 1.395838 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4.832491 5.576938 2.515895 3.757971 0.000000 7.016000 7.019452 6.394146 6.895763 6.898122 8.482663 8.485736 9.180774 4.883569 4.360846 4.355501 3.094676 3.087257 2.180254 1.107775 6.965205 6.100561 7.862498 7.865710 6.104523 9.064774 8.692732 8.696174 9.069620 10.176611 9.452267 5.203903 5.195984 3.203284 3.190475 1.780999 0.000000 7.025688 7.321625 6.397875 7.270858 7.463046 8.408225 8.675820 9.292104 4.901958 4.614746 4.118250 3.429886 2.727480 2.181707 1.104552 6.730441 6.559172 8.260168 8.521724 6.871597 8.993994 8.401997 8.709002 9.412834 10.194144 9.733556 5.573714 4.836465 3.752960 2.523405 1.787475 1.780887 0.000000 1.6675830 0.3381585 0.3151540 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7462 LenP2D= 25166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.42D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -614.563875917977 -614.652968152681 -0.089092234704 -614.802957487797 -0.149989335116 -614.803520441425 -0.000562953629 -614.805476503839 -0.001956062414 -614.805659718440 -0.000183214601 -614.805682401120 -0.000022682680 -614.805908881131 -0.000226480011 -614.805910227630 -0.000001346498 -614.805910115632 0.000000111998 -614.805910325011 -0.000000209379 -614.805910327293 -0.000000002282 -614.805910328632 -0.000000001339 -614.805910328710 -0.000000000077 -614.805910328701 0.000000000008 -614.805910329 15 6.119185746150e+02 -3.448241952981e+03 1.211710372025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.10284196e-01 6.93414351e-04 -1.85541854e-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 7 7 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 -0.002555391 0.001741516 0.006451728 -0.002555310 -0.001737064 0.006453371 -0.007627171 -0.000002900 -0.007731097 0.010298929 0.009724099 -0.001174763 0.010297951 -0.009725939 -0.001169442 0.001674456 0.010253079 0.005039064 0.001675267 -0.010252910 0.005042512 -0.009819902 -0.000000340 -0.004738775 -0.008839442 -0.000005454 -0.000107751 -0.004772820 -0.009498708 0.000550620 -0.004744380 0.009501843 0.000545386 0.001026033 -0.001718144 -0.000048895 0.001009493 0.001711654 -0.000049471 0.008121118 -0.000036798 0.000758785 0.011099082 -0.000003932 -0.001546541 -0.005095865 -0.000001098 -0.009289853 -0.002387318 -0.002522221 -0.000110849 -0.002132834 0.002444233 0.003358644 -0.002133290 -0.002442449 0.003359609 -0.002386832 0.002522774 -0.000111554 0.001401797 -0.002143347 0.001247436 0.001317080 -0.001164534 -0.002348695 0.001317381 0.001163595 -0.002349129 0.001401816 0.002143227 0.001245977 -0.001690548 0.000000547 0.001249673 0.000220928 -0.000000312 -0.001708274 -0.003729296 -0.000414146 0.000098801 -0.003728736 0.000417109 0.000098636 0.004066998 -0.005005560 -0.000213398 0.004064827 0.005018272 -0.000212319 0.001220414 -0.004369268 0.001142960 0.002715691 0.000054647 -0.004927750 0.001269874 0.004348529 0.001195350 0.011099082 0.004406650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.811025946003 -614.811047988287 -0.000022042284 -614.811047699930 0.000000288357 -614.811048129046 -0.000000429117 -614.811048151005 -0.000000021958 -614.811048154171 -0.000000003167 -614.811048154377 -0.000000000205 -614.811048154355 0.000000000022 -614.811048154 8 6.115731219742e+02 -3.438501560453e+03 1.207014428626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 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 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 -13.988054 -13.988036 -9.944405 -9.918845 -9.918840 -9.912694 -9.912648 -9.904572 -9.897410 -9.895421 -9.890871 -9.890853 -9.887999 -9.887977 -9.885073 -0.884989 -0.782049 -0.765927 -0.710893 -0.692784 -0.659064 -0.658618 -0.613361 -0.599513 -0.562557 -0.537861 -0.519384 -0.514667 -0.497040 -0.451060 -0.443215 -0.412872 -0.405237 -0.393999 -0.386583 -0.376996 -0.371867 -0.369267 -0.364078 -0.356194 -0.351272 -0.333549 -0.331550 -0.325373 -0.314773 -0.306554 -0.293514 -0.292678 -0.289844 -0.282991 -0.279427 -0.212379 -0.201037 -0.186636 -0.160614 -0.025501 -0.025144 0.074381 0.083608 0.093087 0.093405 0.100309 0.101139 0.107003 0.113061 0.122112 0.124494 0.131422 0.140032 0.151814 0.155787 0.162210 0.164681 0.167682 0.171445 0.177134 0.180064 0.191774 0.192558 0.202886 0.203512 0.213438 0.220866 0.232775 0.233812 0.250281 0.251116 0.256927 0.259882 0.262387 0.272617 0.273689 0.283791 0.292805 0.296301 0.319937 0.324673 0.341123 0.341279 0.346355 0.351312 0.353877 0.360816 0.375064 0.376322 0.390275 0.393706 0.406701 0.411119 0.412274 0.417361 0.423797 0.425620 0.434074 0.443119 0.462301 0.470145 0.477797 0.508905 0.519995 0.530428 0.530901 0.555301 0.573706 0.582767 0.609689 0.647635 0.650952 0.676523 0.715500 0.721430 0.751122 0.766727 0.782250 0.799710 0.803694 0.848270 0.855968 0.884813 0.904264 0.933796 0.937738 0.964954 0.972472 0.976800 0.997436 1.017271 1.040995 1.061114 1.062737 1.064795 1.090955 1.098225 1.106785 1.111760 1.141561 1.171565 1.185025 1.185410 1.223801 1.227629 1.232091 1.265970 1.278268 1.355145 1.397984 1.424555 1.436998 1.493206 1.563832 1.701577 22.353806 22.496471 22.562385 22.584974 22.587208 22.596016 22.619259 22.659635 22.660532 22.677689 22.711103 22.733832 22.807623 31.509261 31.611922 22.047601 22.049881 15.956912 15.957918 15.958517 15.958712 15.956834 15.956629 15.953604 15.957759 15.954180 15.955571 15.953486 15.954935 15.956189 1.574959 1.907195 1.481216 1.428447 1.495701 1.601922 1.453636 1.501638 1.520863 1.576326 1.409125 1.501083 1.379264 1.326523 1.039210 0.983177 1.268648 1.172601 1.273948 1.202886 1.294399 1.389044 1.061704 0.929256 1.189777 1.329822 1.276595 1.183376 1.280900 1.407173 1.371501 1.085843 1.153927 1.286229 1.539683 1.372942 1.128527 1.229459 1.791101 1.858205 1.347883 1.430737 1.388009 1.332491 1.668965 1.291171 1.111377 1.145010 1.146633 1.104481 1.318377 1.291134 1.182383 1.322029 1.150064 1.418976 1.675447 1.311362 1.242893 1.132081 1.445589 1.104459 1.260067 1.284809 1.490426 1.273549 0.947915 1.661235 1.160302 1.366712 1.776652 1.414044 1.474225 1.469808 1.874471 1.237923 1.178323 1.244726 1.122262 1.313764 2.035427 1.597509 1.470082 1.470541 1.869198 1.897378 2.094787 1.251692 1.996347 2.420790 2.569297 1.999144 2.314114 1.903887 1.794000 1.934960 1.755340 2.242517 2.131036 1.774507 1.727928 2.046183 1.663244 1.810565 2.082512 1.954810 2.088950 1.863094 2.223498 1.795184 2.138372 2.513022 3.359163 2.140167 2.325343 2.015373 2.358797 2.062408 2.220705 2.212293 2.401137 2.485758 2.538997 3.036159 3.100336 2.759486 2.835401 2.836692 2.918856 2.826900 3.071156 2.888220 3.029693 2.919770 2.792685 2.945899 2.729495 2.751489 2.824239 2.644559 2.677782 2.872760 2.712594 2.740974 2.633419 2.752715 2.797818 2.733164 2.686728 3.482615 2.802095 2.839384 3.073341 2.954289 3.311326 4.569323 57.407784 57.410674 57.411637 57.414618 57.386325 57.407280 57.402435 57.382238 57.393669 57.389384 57.394837 57.398170 57.382192 80.073977 80.070360 6.115731219742D+02 PT1093.100S 2018-02-13T05:54:34.000+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 N N 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 -0.055716 -0.055708 -0.302036 -0.447538 -0.447541 -0.470666 -0.470662 -0.407014 0.421006 -0.408693 -0.408862 -0.403153 -0.401452 0.457172 -0.824971 0.255638 0.251779 0.218122 0.218122 0.251784 0.233786 0.219873 0.219874 0.233787 0.213321 0.209650 0.274422 0.274420 0.234133 0.234089 0.224640 0.233717 0.224676 0.00000 -9.91269 -9.91265 -9.90457 -9.89741 -9.89542 -9.89087 -9.89085 -9.88800 -9.88798 -9.88507 -0.88499 -0.78205 -0.76593 -0.71089 -0.69278 -0.65906 -0.65862 -0.61336 -0.59951 -0.56256 -0.53786 -0.51938 -0.51467 -0.49704 -0.45106 -0.44322 -0.41287 -0.40524 -0.39400 -0.38658 -0.37700 -0.37187 -0.36927 -0.36408 -0.35619 -0.35127 -0.33355 -0.33155 -0.32537 -0.31477 -0.30655 -0.29351 -0.29268 -0.28984 -0.28299 -0.27943 -0.21238 -0.20104 -0.18664 -0.16061 -0.02550 -0.02514 0.07438 0.08361 0.09309 0.09341 0.10031 0.10114 0.10700 0.11306 0.12211 0.12449 0.13142 0.14003 0.15181 0.15579 0.16221 0.16468 0.16768 0.17144 0.17713 0.18006 0.19177 0.19256 0.20289 0.20351 0.21344 0.22087 0.23277 0.23381 0.25028 0.25112 0.25693 0.25988 0.26239 0.27262 0.27369 0.28379 0.29280 0.29630 0.31994 0.32467 0.34112 0.34128 0.34635 0.35131 0.35388 0.36082 0.37506 0.37632 0.39027 0.39371 0.40670 0.41112 0.41227 0.41736 0.42380 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0.74967 0.55410 0.91937 0.92328 0.76871 0.10064 0.12522 0.25735 1.17443 0.81406 0.75781 0.39474 0.89451 0.91759 0.75577 -0.12151 -0.22835 0.20637 1.17420 0.81432 0.72358 0.72893 0.87398 0.93249 0.92238 0.15445 0.25365 0.23326 0.51725 0.22161 0.51628 0.23046 0.51665 0.26789 0.51665 0.26789 0.51628 0.23045 0.51745 0.24665 0.51585 0.26685 0.51585 0.26685 0.51745 0.24666 0.51107 0.28023 0.51560 0.27448 0.51180 0.21683 0.51180 0.21688 0.51675 0.25763 0.51673 0.25767 0.51033 0.26648 0.50727 0.26005 0.51026 0.26647 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 N N 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 -0.049181 -0.049200 -0.321674 -0.450796 -0.450827 -0.460787 -0.460783 -0.402150 0.416991 -0.408221 -0.408294 -0.388322 -0.386762 0.434578 -0.811238 0.261145 0.253269 0.215459 0.215461 0.253278 0.235900 0.217295 0.217299 0.235899 0.208700 0.209925 0.271369 0.271321 0.225621 0.225592 0.223191 0.232673 0.223268 0.00000 -6.37649182e-01 6.73258253e-04 -1.92484197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6207 0.0017 -0.4892 1.6930 -76.2213 -92.0436 -89.3018 0.0071 -1.4854 0.0042 9.6343 -6.1881 -3.4462 0.0071 -1.4854 0.0042 13.9673 -0.0257 1.3967 14.4415 0.0338 -3.4268 -12.1642 0.0217 0.0798 0.0013 -3757.3391 -676.9378 -381.9422 0.2073 8.2666 -0.0375 0.0141 13.8976 -0.0349 -732.0654 -725.1294 -181.2903 0.0354 15.0157 0.1241 0 -614.8110482 8.461E-9 6.021E-5 7.1628373,-4.6006722,-2.5621651,0.0053141,-1.1043738,0.0031331 C01 [X(C13H18N2)] -0.6376492 0.0006733 -0.1924842 @ -0.000001927 -0.000040425 -0.000171270 -0.000000665 0.000042066 -0.000170677 0.000030658 -0.000001136 0.000036536 0.000009057 0.000209901 0.000179060 0.000009123 -0.000209713 0.000179260 -0.000137567 -0.000101262 0.000031930 -0.000138541 0.000101240 0.000031966 0.000195470 -0.000000211 0.000019774 0.000038028 -0.000002021 -0.000005493 -0.000057292 0.000005070 -0.000018111 -0.000056600 -0.000003877 -0.000016583 0.000044228 -0.000059341 -0.000005737 0.000042794 0.000059943 -0.000009218 -0.000009650 -0.000001220 0.000001838 -0.000037601 -0.000000688 0.000000372 0.000038410 0.000000370 -0.000018623 0.000019675 -0.000005640 -0.000011607 -0.000001233 -0.000024224 0.000001783 -0.000001243 0.000024411 0.000001629 0.000019571 0.000005878 -0.000012059 0.000011241 -0.000005419 0.000004114 0.000004291 0.000052181 0.000012119 0.000004346 -0.000052437 0.000011883 0.000011296 0.000005376 0.000003830 -0.000009781 -0.000000091 -0.000015116 -0.000079380 0.000000070 -0.000054715 0.000005337 -0.000018506 -0.000000803 0.000005556 0.000018462 -0.000001232 -0.000000827 0.000003786 0.000002118 -0.000000710 -0.000003584 0.000002641 0.000021470 -0.000001238 0.000001440 0.000000151 0.000001890 -0.000015191 0.000022314 0.000000388 0.000004144 184.15249999999997 AuxInfo=1/0/N:15,8,12,13,10,11,6,7,4,5,14,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6s7;s3;s9;s9;s10;s11;s12s13;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000255598 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:15,8,12,13,10,11,6,7,4,5,14,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6s7;s3;s9;s9;s10;s11;s12s13;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2193.inp" -scrdir="/scratch/" chk=000255598-Freq.chk nprocshared=4 mem=3GB #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 000255598 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 14 14 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 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 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 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 (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| 0.000255 0.000063 0.032425 0.007441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.960568e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1005.1029690361 186 432 186 55 55 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 33 33 33 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 0 184.15249999999997 AuxInfo=1/0/N:15,8,12,13,10,11,6,7,4,5,14,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6s7;s3;s9;s9;s10;s11;s12s13;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.387148 0.000000 1.509210 1.509198 0.000000 1.507341 2.464182 2.336745 0.000000 2.464183 1.507336 2.336742 1.591911 0.000000 1.504377 2.898066 2.433485 2.490240 3.208253 0.000000 2.898080 1.504377 2.433482 3.208276 2.490234 2.570296 0.000000 2.560789 2.560777 2.932905 2.956256 2.956234 1.560403 1.560400 0.000000 2.523956 2.523970 1.527840 2.993751 2.993771 3.804092 3.804104 4.429174 0.000000 3.788971 2.921991 2.556195 3.974963 3.452594 4.975212 4.299776 5.286984 1.415335 0.000000 2.922197 3.789201 2.556198 3.453232 3.975586 4.299799 4.975291 5.287095 1.415391 2.437445 0.000000 4.939523 4.312178 3.855280 5.049199 4.650168 6.233845 5.710649 6.662861 2.454048 1.412059 2.814349 0.000000 4.312248 4.939683 3.855234 4.650596 5.049688 5.710592 6.233876 6.662896 2.454049 2.814365 1.411990 2.431560 0.000000 5.176798 5.176841 4.390312 5.355185 5.355229 6.568589 6.568624 7.280737 2.863597 2.466091 2.466080 1.419039 1.419105 0.000000 6.653551 6.653659 5.910158 6.759896 6.759984 8.063168 8.063262 8.795690 4.383304 3.861072 3.860954 2.558973 2.558884 1.519847 0.000000 2.141661 2.141658 1.106326 3.304390 3.304388 2.532536 2.532533 3.042780 2.163502 3.055683 3.055297 4.308344 4.308011 4.841374 6.333454 0.000000 2.136921 3.193319 2.838165 1.102721 2.229590 3.393146 4.192420 4.044033 2.929849 3.870574 3.039316 4.687791 4.030548 4.777860 6.076369 3.867569 0.000000 2.153045 3.244406 3.269437 1.103127 2.268280 2.570774 3.598816 2.921133 4.077307 5.071208 4.439412 6.143210 5.634227 6.408201 7.782074 4.107091 1.791507 0.000000 3.244397 2.153041 3.269429 2.268284 1.103128 3.598774 2.570758 2.921089 4.077328 4.438796 5.071831 5.633795 6.143729 6.408261 7.782195 4.107081 3.005037 2.467609 0.000000 3.193335 2.136919 2.838179 2.229587 1.102722 4.192409 3.393137 4.044013 2.929898 3.038473 3.871373 4.029957 4.688478 4.777949 6.076527 3.867584 2.358844 3.005020 1.791504 0.000000 2.131101 3.858595 3.396172 2.808701 3.845635 1.104758 3.515903 2.204279 4.626140 5.872624 4.891219 7.062256 6.271893 7.258197 8.712469 3.572903 3.606930 2.490734 4.110902 4.820202 0.000000 2.109970 3.391526 2.656010 3.420614 4.049971 1.106767 2.969235 2.204392 3.970101 5.148793 4.394211 6.373081 5.782027 6.666081 8.146184 2.288179 4.210404 3.635931 4.528568 4.969344 1.779110 0.000000 3.391536 2.109974 2.656005 4.049989 3.420611 2.969238 1.106767 2.204394 3.970111 4.394465 5.148637 5.782304 6.372916 6.666118 8.146287 2.288176 4.969346 4.528605 3.635918 4.210401 3.995930 2.953525 0.000000 3.858610 2.131102 3.396166 3.845660 2.808696 3.515903 1.104757 2.204277 4.626153 4.891108 5.872795 6.271887 7.062379 7.258248 8.712613 3.572899 4.820215 4.110950 2.490723 3.606911 4.334552 3.995926 1.779109 0.000000 3.493510 3.493504 3.823570 4.033251 4.033232 2.204443 2.204445 1.107421 5.349813 6.190636 6.190624 7.579644 7.579575 8.213336 9.733106 3.670153 5.113471 3.893240 3.893198 5.113452 2.639870 2.459120 2.459126 2.639875 0.000000 2.966614 2.966600 3.559190 2.818025 2.817999 2.192412 2.192411 1.107376 4.935660 5.752253 5.752561 7.092348 7.092553 7.701647 9.189404 3.927599 3.902436 2.454533 2.454478 3.902406 2.437395 3.093690 3.093691 2.437393 1.775195 0.000000 4.104922 2.559451 2.735994 4.203338 3.286285 5.079167 3.835120 5.064563 2.162873 1.095552 3.423024 2.189793 3.909799 3.462958 4.747142 3.153614 4.317719 5.240827 4.101174 2.909545 6.055413 5.284940 3.897089 4.238650 5.912286 5.519269 0.000000 2.559845 4.105214 2.735956 3.287421 4.204275 3.835146 5.079229 5.064711 2.162909 3.423006 1.095553 3.909784 2.189734 3.462962 4.746998 3.152936 2.911091 4.102315 5.241778 4.318857 4.238866 3.896587 5.284613 6.055619 5.912215 5.519768 4.314681 0.000000 5.902403 4.947930 4.728770 5.920040 5.304783 7.144081 6.315613 7.417307 3.444146 2.174263 3.911823 1.097499 3.428430 2.177450 2.761313 5.138092 5.587718 7.001849 6.190376 4.581422 8.014447 7.290651 6.351380 6.739909 8.312929 7.824683 2.520464 5.007219 0.000000 4.948092 5.902638 4.728724 5.305506 5.920782 6.315568 7.144128 7.417386 3.444165 3.911850 2.174212 3.428433 1.097510 2.177525 2.761151 5.137610 4.582432 6.191140 7.002652 5.588721 6.739979 6.350975 7.290390 8.014631 8.312839 7.825039 5.007246 2.520408 4.338624 0.000000 7.321520 7.022605 6.397944 7.459215 7.265041 8.676629 8.406380 9.291053 4.901840 4.115622 4.616909 2.723519 3.432922 2.181639 1.104502 6.733136 6.866951 8.517649 8.253398 6.551239 9.413537 8.712097 8.402117 8.990498 10.194109 9.730705 4.832491 5.576938 2.515896 3.757971 0.000000 7.016000 7.019451 6.394146 6.895763 6.898123 8.482663 8.485736 9.180774 4.883569 4.360846 4.355501 3.094677 3.087257 2.180254 1.107774 6.965206 6.100561 7.862498 7.865711 6.104523 9.064775 8.692732 8.696174 9.069620 10.176612 9.452267 5.203903 5.195984 3.203284 3.190475 1.780998 0.000000 7.025689 7.321625 6.397875 7.270858 7.463046 8.408226 8.675821 9.292104 4.901958 4.614747 4.118251 3.429887 2.727481 2.181707 1.104552 6.730442 6.559172 8.260168 8.521725 6.871597 8.993995 8.401998 8.709003 9.412835 10.194145 9.733556 5.573714 4.836466 3.752961 2.523406 1.787475 1.780887 0.000000 C13H18N2 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 0 184.15249999999997 AuxInfo=1/0/N:15,8,12,13,10,11,6,7,4,5,14,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:33NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6s7;s3;s9;s9;s10;s11;s12s13;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6675831 0.3381585 0.3151540 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= 8001 NPrTT= 40272 LenC2= 7462 LenP2D= 25166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.42D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -614.583753209195 -614.668219134295 -0.084465925099 -614.808776393497 -0.140557259202 -614.809683129977 -0.000906736480 -614.810864247264 -0.001181117287 -614.810944153948 -0.000079906683 -614.810972429938 -0.000028275990 -614.811045558347 -0.000073128409 -614.811046381252 -0.000000822905 -614.811046257067 0.000000124185 -614.811046472267 -0.000000215201 -614.811046477410 -0.000000005143 -614.811046478140 -0.000000000730 -614.811046478150 -0.000000000010 -614.811046478178 -0.000000000027 -614.811046478 15 6.115731193227e+02 -3.438501599884e+03 1.207014465047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511320. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 2.57D+02 9.70D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 5.77D+01 1.80D+00. 99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 2.46D-01 5.99D-02. 99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 5.05D-05 1.13D-03. 55 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 6.88D-09 8.23D-06. 3 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 2.39D-13 4.03D-08. 1 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 2.31D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 455 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.636 -0.019 136.758 8.227 0.003 103.520 301.053 -0.045 270.820 18.119 0.007 175.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1875.500S 2018-02-13T06:02:35.000+01:00 -13.98805 -13.98804 -9.94441 -9.91885 -9.91884 -9.91270 -9.91265 -9.90457 -9.89741 -9.89542 -9.89087 -9.89085 -9.88800 -9.88798 -9.88507 -0.88499 -0.78205 -0.76593 -0.71089 -0.69278 -0.65906 -0.65862 -0.61336 -0.59951 -0.56256 -0.53786 -0.51938 -0.51467 -0.49704 -0.45106 -0.44322 -0.41287 -0.40524 -0.39400 -0.38658 -0.37700 -0.37187 -0.36926 -0.36408 -0.35619 -0.35127 -0.33355 -0.33155 -0.32537 -0.31477 -0.30655 -0.29351 -0.29268 -0.28984 -0.28299 -0.27943 -0.21238 -0.20104 -0.18664 -0.16061 -0.02550 -0.02514 0.07438 0.08361 0.09309 0.09340 0.10031 0.10114 0.10700 0.11306 0.12211 0.12449 0.13142 0.14003 0.15182 0.15579 0.16221 0.16468 0.16768 0.17145 0.17713 0.18006 0.19177 0.19256 0.20289 0.20351 0.21344 0.22087 0.23278 0.23381 0.25028 0.25112 0.25693 0.25989 0.26239 0.27262 0.27369 0.28379 0.29281 0.29631 0.31994 0.32468 0.34113 0.34128 0.34635 0.35131 0.35388 0.36083 0.37506 0.37632 0.39028 0.39371 0.40670 0.41112 0.41228 0.41737 0.42381 0.42562 0.43407 0.44311 0.46230 0.47015 0.47778 0.50890 0.52000 0.53042 0.53090 0.55530 0.57371 0.58276 0.60968 0.64764 0.65095 0.67653 0.71549 0.72143 0.75112 0.76672 0.78223 0.79971 0.80370 0.84827 0.85598 0.88482 0.90427 0.93379 0.93774 0.96495 0.97247 0.97680 0.99744 1.01727 1.04100 1.06111 1.06273 1.06480 1.09095 1.09822 1.10679 1.11176 1.14156 1.17157 1.18503 1.18541 1.22380 1.22763 1.23210 1.26597 1.27827 1.35514 1.39799 1.42455 1.43700 1.49321 1.56384 1.70157 22.35381 22.49647 22.56239 22.58497 22.58721 22.59602 22.61926 22.65964 22.66053 22.67769 22.71110 22.73383 22.80762 31.50926 31.61192 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 N N 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 -0.049187 -0.049206 -0.321711 -0.450835 -0.450868 -0.460759 -0.460755 -0.402112 0.417022 -0.408217 -0.408291 -0.388301 -0.386741 0.434542 -0.811234 0.261145 0.253273 0.215477 0.215480 0.253282 0.235896 0.217288 0.217292 0.235896 0.208688 0.209916 0.271367 0.271318 0.225614 0.225586 0.223191 0.232676 0.223268 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 N N C C C C C C C C C C C C C -0.049187 -0.049206 -0.060566 0.017915 0.017894 -0.007575 -0.007567 0.016492 0.417022 -0.136850 -0.136972 -0.162687 -0.161155 0.434542 -0.132099 0.00000 -6.34381789e-01 -6.38050306e-04 2.02995421e-01 1.96635894e+02 -1.85254149e-02 1.36758409e+02 8.22726353e+00 2.59216350e-03 1.03520358e+02 -42.4298 -15.5819 -12.8177 -0.0004 0.0002 0.0003 15.3316 50.3426 60.1908 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -41.9330 50.2380 60.0054 114.3378 154.3516 210.0140 220.0662 282.6873 286.1262 315.8506 354.5566 408.4874 410.3510 420.4633 488.0236 496.8356 519.2113 596.5674 634.9028 675.7710 714.9054 727.8106 759.3641 771.4320 816.1854 821.5994 826.0989 843.3484 860.6571 862.5675 865.3154 891.4959 924.8095 954.2455 971.1286 978.7473 986.0378 986.8529 993.1600 1017.5629 1043.7297 1046.6711 1066.1801 1102.1478 1114.6076 1130.1294 1176.7392 1176.9340 1183.9726 1217.8983 1219.3647 1226.1392 1253.8831 1267.7873 1273.8839 1290.3837 1294.5822 1299.4917 1322.0779 1324.2378 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