Gaussian 09 GINC-KIMIK2075 CBGUSER 000060691 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.1912999999999 0 1 AuxInfo=1/0/N:13,7,17,14,12,11,15,16,10,18,19,4,8,6,9,5,3,1,2/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:36NNN2CC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s5;s4;s2;s1;s6s8;s5;s6;s7;s11;s9;s9;s12s14;s3s15;s3s16;s4;s4;s7;s7;s8;s10;s11;s12;s13;s13;s13;s15;s16;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32358.inp" -scrdir="/scratch/" chk=000060691.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000060691 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 2 4 9 5 8 18 19 7 20 21 6 11 10 12 13 22 23 10 24 15 16 25 14 26 17 27 28 29 30 17 33 18 31 19 32 34 35 36 1.3805 1.4649 1.4166 1.3767 1.3692 1.3519 1.3519 1.5265 1.0965 1.0996 1.3965 1.3994 1.423 1.409 1.521 1.0963 1.0948 1.3758 1.0817 1.3869 1.387 1.0814 1.3978 1.085 1.3996 1.0862 1.0947 1.0945 1.0947 1.3935 1.087 1.3857 1.082 1.3856 1.0838 1.0868 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 5 18 1 1 1 7 7 20 2 2 6 5 5 10 4 4 4 13 13 22 2 2 10 1 1 15 6 6 8 5 5 14 6 6 17 7 7 7 28 28 29 11 11 17 9 9 18 9 9 19 12 12 14 3 3 15 3 3 16 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 9 9 5 8 8 19 7 20 21 20 21 21 6 11 11 10 12 12 13 22 23 22 23 23 10 24 24 15 16 16 8 25 25 14 26 26 17 27 27 28 29 30 29 30 30 17 33 33 18 31 31 19 32 32 14 34 34 15 35 35 16 36 36 114.9814 124.8988 120.1198 125.461 124.3602 110.1788 116.3729 110.3122 112.1117 109.7325 112.28 108.1162 104.0204 107.1136 130.2234 122.6631 107.0636 118.7693 134.1671 111.3567 110.0195 111.6313 108.57 108.8103 106.279 107.923 121.3002 130.776 119.8711 119.8853 120.2436 107.7211 126.8737 125.4052 117.5516 121.7581 120.6902 119.1941 120.7875 120.0184 111.0441 110.267 110.9349 108.0477 108.3643 108.0769 121.0332 119.4051 119.5617 117.6502 124.8416 117.5082 117.6539 123.3045 119.0416 120.7888 119.5137 119.6976 124.0413 115.1378 120.8209 124.0381 115.1582 120.8038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 9 2 2 2 9 9 9 2 2 4 4 1 1 8 8 1 1 5 5 19 19 18 18 1 1 1 20 20 20 21 21 21 2 2 11 11 2 2 6 6 5 5 12 12 5 5 10 10 4 4 4 22 22 22 23 23 23 2 2 24 24 1 1 16 16 1 1 15 15 5 5 26 26 6 6 27 27 11 11 33 33 9 9 31 31 9 9 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 2 4 4 4 4 4 4 9 9 9 9 5 5 5 5 8 8 8 8 18 18 19 19 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 5 8 5 8 7 20 21 7 20 21 15 16 15 16 6 11 6 11 10 24 10 24 15 35 16 36 13 22 23 13 22 23 13 22 23 10 12 10 12 14 26 14 26 8 25 8 25 17 27 17 27 28 29 30 28 29 30 28 29 30 6 25 6 25 18 31 18 31 19 32 19 32 17 33 17 33 14 34 14 34 12 34 12 34 3 35 3 35 3 36 3 36 89.9799 -90.0621 -89.9564 90.0016 98.6469 -135.4257 -20.3668 -81.4134 44.514 159.5728 179.9362 -0.0907 0.0029 179.976 179.964 -0.0242 0.0009 -179.9873 -179.9641 -0.2395 -0.0005 179.724 -0.0102 -179.9849 0.0051 179.9994 -179.122 -58.6972 59.0411 55.0455 175.4703 -66.7914 -59.1289 61.2958 179.0341 -0.0009 179.9959 179.9884 -0.0148 -179.9955 -0.0263 0.0179 179.9872 0.0006 -179.9299 -179.9956 0.0739 0.0129 -179.9962 -179.9913 -0.0004 59.6919 179.4228 -60.8802 -61.5825 58.1484 177.8454 -176.8491 -57.1183 62.5788 0.0 179.9318 -179.6893 0.2425 179.9834 -0.0848 0.0104 179.9422 -179.988 0.0351 -0.015 -179.9919 -0.0197 179.9908 -179.9893 0.0212 -0.0152 179.9971 179.9938 0.0062 0.0189 -179.9934 -179.9915 -0.0039 0.0027 179.976 -179.9342 0.0391 0.0072 -179.9868 179.9851 -0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 10046 LenP2D= 32801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00326 0.00467 0.00500 0.01281 0.01561 0.01805 0.01940 0.02004 0.02028 0.02049 0.02075 0.02090 0.02106 0.02128 0.02137 0.02148 0.02161 0.02258 0.02270 0.02279 0.02282 0.02287 0.02296 0.02315 0.02340 0.03708 0.04103 0.04142 0.04936 0.05339 0.05573 0.05588 0.08151 0.09898 0.12066 0.12939 0.15106 0.15972 0.15995 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16035 0.16072 0.16116 0.16440 0.21678 0.21994 0.22017 0.22295 0.22587 0.22824 0.22945 0.23757 0.24420 0.24558 0.24645 0.25219 0.26769 0.30015 0.30791 0.33364 0.34019 0.34131 0.34236 0.34276 0.34284 0.34385 0.34580 0.35172 0.35217 0.35266 0.35385 0.35400 0.35460 0.35613 0.35799 0.35835 0.36200 0.38712 0.39300 0.40499 0.41374 0.41909 0.43952 0.44468 0.45329 0.45613 0.45968 0.46305 0.47030 0.48399 0.49457 0.49847 0.49981 0.52914 0.54377 0.55962 RFO step: Lambda=-1.37687476D-07. 1 2 3 0.00196202 0.00000223 0.00000000 0.00000210 0.00000192 0.00000192 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 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 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 2.64352 2.79926 2.65950 2.66255 2.67106 2.58306 2.58886 2.92497 2.09179 2.08838 2.71877 2.66477 2.74482 2.68452 2.91696 2.09198 2.09188 2.62688 2.05650 2.69473 2.69423 2.05754 2.66446 2.06910 2.66174 2.07045 2.09034 2.08686 2.09106 2.69709 2.07037 2.66430 2.06554 2.65980 2.06512 2.07046 2.07224 2.07143 2.03907 2.07222 2.16658 2.18120 2.19264 1.90834 2.01706 1.99511 1.89381 1.86756 1.92252 1.91591 1.86370 1.86421 2.27257 2.14641 1.87447 2.07074 2.33796 1.94617 1.90078 1.91139 1.91730 1.92090 1.86544 1.90045 2.09627 2.28622 2.12022 2.11769 2.04522 1.87729 2.21151 2.19438 2.04288 2.11813 2.12209 2.07506 2.10335 2.10478 1.94170 1.93771 1.94218 1.87981 1.88034 1.87928 2.11549 2.08450 2.08319 2.07627 2.12790 2.07900 2.07761 2.10880 2.09674 2.11579 2.08933 2.07807 2.17539 2.01946 2.08832 2.17476 2.01848 2.08994 1.53457 -1.55366 -1.71303 1.48193 1.58758 -2.54258 -0.53750 -1.44168 0.71135 2.71643 -3.04730 0.10510 -0.02003 3.13238 -3.09576 0.04486 -0.00013 3.14049 3.09863 -0.06409 0.00338 3.12384 0.00124 3.13764 0.00173 3.14150 3.12296 -1.04163 0.99264 0.98549 3.10410 -1.14483 -1.06191 1.05670 3.09096 -0.00300 -3.14136 3.13948 0.00111 -3.13992 0.01553 0.00057 -3.12717 0.00507 -3.13258 -3.14046 0.00507 -0.00286 3.13829 -3.14017 0.00098 1.04265 3.13593 -1.05432 -1.06632 1.02696 3.11990 -3.11571 -1.02243 1.07051 -0.00518 3.13252 -3.12256 0.01514 -3.11971 0.02595 0.01150 -3.12603 3.12238 -0.01057 -0.00885 3.14139 -0.00049 -3.13717 3.12721 -0.00946 0.00300 -3.14159 -3.13814 0.00045 -0.00131 -3.13993 3.13537 -0.00325 -0.00808 3.13889 3.12957 -0.00665 0.00227 -3.13743 3.13528 -0.00442 0.00004 0.00006 -0.00009 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00005 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00006 -0.00001 0.00007 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00010 -0.00001 -0.00008 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 0.00000 0.00007 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00004 0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00010 0.00002 0.00011 0.00004 -0.00001 -0.00019 0.00020 0.00009 0.00014 -0.00023 0.00005 -0.00009 0.00004 -0.00003 -0.00007 0.00010 0.00000 -0.00002 0.00002 0.00001 0.00012 -0.00007 -0.00002 -0.00001 -0.00002 -0.00001 0.00009 -0.00008 0.00013 -0.00023 0.00010 0.00009 -0.00012 0.00003 0.00002 0.00010 -0.00011 0.00003 0.00005 -0.00008 0.00009 -0.00003 -0.00006 0.00287 0.00150 -0.00011 -0.00148 0.00023 0.00012 0.00031 0.00339 0.00329 0.00348 0.00009 0.00020 -0.00314 -0.00304 -0.00085 -0.00117 0.00034 0.00002 0.00085 0.00100 -0.00034 -0.00019 -0.00005 -0.00002 0.00004 0.00015 -0.00147 -0.00148 -0.00146 -0.00152 -0.00153 -0.00151 -0.00169 -0.00170 -0.00168 -0.00021 -0.00029 0.00008 0.00000 0.00034 0.00035 -0.00003 -0.00001 0.00001 -0.00007 0.00010 0.00003 0.00003 0.00001 -0.00008 -0.00010 0.00000 0.00006 0.00006 0.00000 0.00006 0.00006 -0.00013 -0.00007 -0.00007 0.00020 0.00028 0.00003 0.00011 0.00017 0.00010 0.00007 0.00000 -0.00018 -0.00010 -0.00008 0.00000 0.00003 -0.00002 0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00005 0.00001 -0.00001 -0.00004 0.00006 0.00003 0.00002 -0.00009 -0.00005 -0.00017 2.64365 2.79946 2.65929 2.66257 2.67115 2.58305 2.58889 2.92505 2.09174 2.08825 2.71868 2.66469 2.74472 2.68448 2.91687 2.09195 2.09182 2.62675 2.05649 2.69489 2.69427 2.05754 2.66441 2.06907 2.66167 2.07043 2.09030 2.08684 2.09103 2.69705 2.07034 2.66410 2.06553 2.65962 2.06511 2.07043 2.07223 2.07142 2.03875 2.07217 2.16665 2.18109 2.19286 1.90828 2.01694 1.99507 1.89396 1.86738 1.92238 1.91596 1.86388 1.86422 2.27249 2.14648 1.87449 2.07070 2.33799 1.94605 1.90082 1.91129 1.91733 1.92101 1.86548 1.90044 2.09608 2.28643 2.12031 2.11783 2.04499 1.87734 2.21142 2.19442 2.04285 2.11806 2.12219 2.07506 2.10333 2.10480 1.94171 1.93783 1.94210 1.87978 1.88033 1.87926 2.11548 2.08459 2.08311 2.07641 2.12767 2.07910 2.07770 2.10868 2.09677 2.11580 2.08943 2.07795 2.17543 2.01951 2.08824 2.17485 2.01845 2.08988 1.53744 -1.55216 -1.71313 1.48045 1.58781 -2.54246 -0.53718 -1.43828 0.71463 2.71991 -3.04721 0.10530 -0.02317 3.12934 -3.09661 0.04369 0.00021 3.14051 3.09948 -0.06309 0.00304 3.12365 0.00119 3.13762 0.00177 -3.14153 3.12149 -1.04311 0.99117 0.98398 3.10256 -1.14634 -1.06359 1.05499 3.08928 -0.00321 3.14154 3.13956 0.00112 -3.13958 0.01588 0.00054 -3.12718 0.00508 -3.13265 -3.14036 0.00510 -0.00283 3.13829 -3.14024 0.00088 1.04265 3.13599 -1.05426 -1.06632 1.02702 3.11996 -3.11584 -1.02250 1.07044 -0.00498 3.13280 -3.12253 0.01525 -3.11953 0.02605 0.01158 -3.12602 3.12220 -0.01067 -0.00893 3.14139 -0.00046 -3.13719 3.12722 -0.00950 0.00297 -3.14158 -3.13815 0.00049 -0.00131 -3.13997 3.13542 -0.00323 -0.00809 3.13886 3.12962 -0.00661 0.00230 -3.13751 3.13523 -0.00459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000020 0.008635 0.001961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.327864e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 2 4 9 5 8 18 19 7 20 21 6 11 10 12 13 22 23 10 24 15 16 25 14 26 17 27 28 29 30 17 33 18 31 19 32 34 35 36 1.3989 1.4813 1.4073 1.409 1.4135 1.3669 1.37 1.5478 1.1069 1.1051 1.4387 1.4101 1.4525 1.4206 1.5436 1.107 1.107 1.3901 1.0883 1.426 1.4257 1.0888 1.41 1.0949 1.4085 1.0956 1.1062 1.1043 1.1065 1.4272 1.0956 1.4099 1.093 1.4075 1.0928 1.0956 1.0966 1.0962 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 4 1 1 5 18 1 1 1 7 7 20 2 2 6 5 5 10 4 4 4 13 13 22 2 2 10 1 1 15 6 6 8 5 5 14 6 6 17 7 7 7 28 28 29 11 11 17 9 9 18 9 9 19 12 12 14 3 3 15 3 3 16 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 9 9 5 8 8 19 7 20 21 20 21 21 6 11 11 10 12 12 13 22 23 22 23 23 10 24 24 15 16 16 8 25 25 14 26 26 17 27 27 28 29 30 29 30 30 17 33 33 18 31 31 19 32 32 14 34 34 15 35 35 16 36 36 116.8299 118.7295 124.136 124.9736 125.6288 109.34 115.5689 114.3114 108.5076 107.0036 110.1525 109.7734 106.7822 106.8111 130.2087 122.9801 107.3994 118.6449 133.9553 111.5072 108.9065 109.5146 109.8535 110.0592 106.8819 108.8877 120.1076 130.9908 121.4799 121.3348 117.1826 107.5608 126.7102 125.7285 117.0486 121.3597 121.5868 118.892 120.5131 120.595 111.2515 111.0227 111.2785 107.7049 107.7356 107.6749 121.2085 119.4329 119.358 118.9617 121.9197 119.1182 119.0381 120.8254 120.1346 121.2256 119.7098 119.0644 124.6409 115.7063 119.6521 124.6048 115.6503 119.7448 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 9 2 2 2 9 9 9 2 2 4 4 1 1 8 8 1 1 5 5 19 19 18 18 1 1 1 20 20 20 21 21 21 2 2 11 11 2 2 6 6 5 5 12 12 5 5 10 10 4 4 4 22 22 22 23 23 23 2 2 24 24 1 1 16 16 1 1 15 15 5 5 26 26 6 6 27 27 11 11 33 33 9 9 31 31 9 9 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 2 2 2 2 4 4 4 4 4 4 9 9 9 9 5 5 5 5 8 8 8 8 18 18 19 19 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 5 8 5 8 7 20 21 7 20 21 15 16 15 16 6 11 6 11 10 24 10 24 15 35 16 36 13 22 23 13 22 23 13 22 23 10 12 10 12 14 26 14 26 8 25 8 25 17 27 17 27 28 29 30 28 29 30 28 29 30 6 25 6 25 18 31 18 31 19 32 19 32 17 33 17 33 14 34 14 34 12 34 12 34 3 35 3 35 3 36 3 87.9245 -89.018 -98.1493 84.9083 90.9619 -145.6791 -30.7963 -82.6019 40.7571 155.6399 -174.5974 6.0221 -1.1475 179.472 -177.374 2.5705 -0.0075 179.937 177.5386 -3.672 0.1935 178.9829 0.0711 179.7738 0.0993 -180.005 178.9323 -59.6808 56.8739 56.4647 177.8516 -65.5937 -60.8427 60.5442 177.0989 -0.1717 180.0134 179.8788 0.0639 -179.904 0.8897 0.0327 -179.1736 0.2904 -179.4839 -179.9353 0.2905 -0.1637 179.8107 -179.9183 0.056 59.7393 179.6756 -60.4081 -61.0957 58.8407 178.757 -178.5171 -58.5808 61.3355 -0.2969 179.4802 -178.9095 0.8676 -178.7461 1.4867 0.6591 -179.1081 178.899 -0.6056 -0.5071 179.9883 -0.0282 -179.7465 179.1762 -0.542 0.1719 -179.9996 -179.8025 0.0261 -0.075 -179.9045 179.6435 -0.1861 -0.4629 179.8454 179.3109 -0.3808 0.1303 -179.7614 179.6385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1912999999999 AuxInfo=1/0/N:13,7,17,14,12,11,15,16,10,18,19,4,8,6,9,5,3,1,2/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:36NNN2CC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s5;s4;s2;s1;s6s8;s5;s6;s7;s11;s9;s9;s12s14;s3s15;s3s16;s4;s4;s7;s7;s8;s10;s11;s12;s13;s13;s13;s15;s16;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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0.94641 0.86004 0.79685 0.17909 0.14635 0.19156 1.17440 0.81411 0.76933 0.48084 0.86651 0.93411 0.80087 0.13828 0.17886 0.19642 0.51855 0.25667 0.51503 0.23716 0.51902 0.25911 0.51952 0.24035 0.51405 0.21483 0.51580 0.22386 0.51825 0.23236 0.52000 0.23814 0.51483 0.27042 0.51442 0.25781 0.51505 0.27448 0.51923 0.23279 0.51488 0.21925 0.51972 0.25078 0.51998 0.24995 0.52263 0.23361 0.52199 0.23222 1.2183 3.6875 0.4485 3.9094 -119.4857 -115.4585 -105.9292 -15.3135 -4.1890 -0.4255 -5.8612 -1.8341 7.6953 -15.3135 -4.1890 -0.4255 87.3756 -1.9493 -6.5415 24.2520 33.8040 11.5982 12.9671 -8.0103 -8.0511 -9.4675 -4376.9278 -2124.7077 -764.3074 -241.8122 -102.2290 -24.9023 11.2497 5.9398 -45.9766 -1253.5286 -822.8620 -466.8766 -46.7361 31.3036 5.1903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1912999999999 AuxInfo=1/0/N:13,7,17,14,12,11,15,16,10,18,19,4,8,6,9,5,3,1,2/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:36NNN2CC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s5;s4;s2;s1;s6s8;s5;s6;s7;s11;s9;s9;s12s14;s3s15;s3s16;s4;s4;s7;s7;s8;s10;s11;s12;s13;s13;s13;s15;s16;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398892 0.000000 4.287249 5.109318 0.000000 1.481305 2.453915 5.264221 0.000000 2.490300 1.408958 5.899792 3.351978 0.000000 3.642164 2.286393 6.894624 4.472362 1.438711 0.000000 2.545172 3.342024 5.822603 1.547826 4.482151 5.327173 0.000000 2.501688 1.413464 5.756526 3.372267 2.302633 2.293574 3.710238 0.000000 1.407347 2.414573 2.880016 2.552372 3.401684 4.525560 3.373662 3.315727 0.000000 3.631039 2.280858 6.797236 4.466055 2.330113 1.452497 4.922940 1.390086 4.466110 0.000000 3.122316 2.557131 6.151642 3.781418 1.410134 2.503415 5.174524 3.685202 3.871787 3.684089 0.000000 4.904886 3.622593 7.977781 5.661406 2.459161 1.420584 6.614664 3.698742 5.748592 2.644277 2.888020 0.000000 3.896065 4.677687 7.064358 2.555442 5.627855 6.470314 1.543589 5.077524 4.741162 6.161658 6.134494 7.645186 0.000000 4.511179 3.768827 7.335867 5.115746 2.405159 2.834894 6.472305 4.655635 5.232819 4.256295 1.409970 2.470893 7.346756 0.000000 2.471848 3.732470 2.459084 2.983363 4.717052 5.910507 3.551590 4.599613 1.425989 5.829946 4.997957 7.119059 4.674278 6.370681 0.000000 2.469861 2.824124 2.459269 3.853943 3.562107 4.447862 4.639890 3.466803 1.425724 4.383987 4.077665 5.569021 6.084395 5.260168 2.433856 0.000000 5.236261 4.177903 8.158845 5.910828 2.790976 2.436302 7.090285 4.660474 6.025194 3.854982 2.471935 1.408532 8.015673 1.427241 7.299583 5.897371 0.000000 3.742821 4.855841 1.366895 4.392402 5.766026 6.904019 4.872449 5.625930 2.443004 6.808250 5.983710 8.063823 5.960637 7.282918 1.409885 2.760256 8.214609 0.000000 3.739965 4.230517 1.369964 4.994026 4.913137 5.764870 5.674143 4.788777 2.441689 5.681091 5.277973 6.804387 7.066321 6.383867 2.760630 1.407505 7.061812 2.315515 0.000000 2.111998 3.300914 5.096178 1.106928 4.031947 5.301774 2.191257 4.375429 2.735589 5.452643 4.127411 6.398943 2.778283 5.455218 2.712413 4.116862 6.447515 4.063031 5.062002 0.000000 2.091171 2.518355 6.183590 1.105123 3.029255 4.068095 2.185043 3.437204 3.383296 4.256522 3.352708 5.109286 2.806561 4.542039 3.991418 4.536631 5.288648 5.387289 5.781785 1.775668 0.000000 2.797128 3.139949 6.289552 2.175248 4.304547 4.869488 1.107029 3.098846 3.758350 4.240851 5.236799 6.180465 2.183770 6.448856 4.234277 4.815675 6.848554 5.513265 5.947200 3.096165 2.511449 0.000000 2.785599 3.767235 5.175623 2.183087 5.046177 5.917797 1.106974 4.069728 3.145260 5.404284 5.763902 7.268867 2.186367 7.124944 3.022843 4.371966 7.774887 4.188483 5.197115 2.560804 3.096514 1.778382 0.000000 2.781937 2.173797 5.635271 3.517315 3.322928 3.365953 3.426439 1.088255 3.392130 2.258584 4.658833 4.754354 4.835711 5.709962 4.489750 3.611947 5.748233 5.457612 4.794748 4.525508 3.813071 2.706002 3.579772 0.000000 4.636732 3.331863 7.598401 5.419449 3.385590 2.277270 5.683681 2.210310 5.412723 1.088803 4.694099 3.093005 6.879697 5.100016 6.755173 5.233517 4.454758 7.680138 6.449471 6.446192 5.204764 4.865043 6.134817 2.740458 0.000000 2.940590 2.893009 5.680472 3.453619 2.189598 3.495999 4.969385 4.225861 3.525677 4.515790 1.094922 3.982862 5.842376 2.191832 4.417414 3.927442 3.471557 5.382011 5.007937 3.511668 3.161068 5.262480 5.487545 5.065966 5.575029 0.000000 5.823967 4.477033 8.824386 6.574902 3.461114 2.190659 7.394173 4.261608 6.658072 2.986782 3.983606 1.095633 8.416347 3.464663 8.054642 6.394928 2.180660 8.975354 7.597445 7.379263 6.014464 6.838933 8.047947 5.235688 3.044778 5.078446 0.000000 4.213679 4.767600 7.810764 2.819645 5.498957 6.257144 2.200917 5.177207 5.278898 6.070186 5.932421 7.304444 1.106161 7.011978 5.404215 6.587656 7.624405 6.756654 7.689132 3.126988 2.618579 2.548333 3.112765 5.106224 6.769323 5.721126 8.044946 0.000000 4.728871 5.445590 7.645083 3.520117 6.487331 7.204814 2.196633 5.618416 5.484266 6.714421 7.116629 8.417539 1.104316 8.324169 5.352448 6.773773 8.903104 6.546089 7.694905 3.800376 3.816054 2.529537 2.531017 5.197260 7.311608 6.883037 9.112402 1.784962 0.000000 4.207349 5.205852 6.943161 2.825539 6.100771 7.108852 2.201544 5.815922 4.861295 6.939262 6.404862 8.251201 1.106539 7.641279 4.515008 6.271467 8.470603 5.723515 7.124611 2.593577 3.185411 3.111536 2.553561 5.623647 7.739309 5.929459 9.101160 1.787106 1.784925 0.000000 2.752481 4.137727 3.422823 2.675153 5.138768 6.377303 3.069866 5.027669 2.208255 6.298798 5.361612 7.592452 3.913365 6.752286 1.093035 3.445635 7.737567 2.163860 3.851769 2.151620 3.710464 3.961691 2.543596 4.875166 7.233596 4.700258 8.547712 4.701107 4.593756 3.582662 0.000000 2.730362 2.506772 3.430992 4.210508 3.005625 3.638256 5.035478 2.956387 2.196290 3.602061 3.675891 4.694798 6.516547 4.701346 3.438755 1.092812 5.130119 3.852041 2.172487 4.663096 4.684819 5.005614 4.935674 3.303543 4.402743 3.812314 5.448902 6.887724 7.210362 6.839343 4.377575 0.000000 5.252448 4.700975 7.799192 5.753099 3.404477 3.930244 7.189786 5.693470 5.880262 5.350218 2.169453 3.453045 7.954953 1.095591 6.882794 5.932912 2.184162 7.729607 6.940723 5.914524 5.168545 7.282471 7.839918 6.727369 6.192245 2.521963 4.356140 7.591538 8.981200 8.129819 7.220659 5.472950 0.000000 6.321981 5.272545 9.120198 6.960070 3.886371 3.431945 8.146610 5.702042 7.085708 4.790118 3.452196 2.171190 9.014541 2.180996 8.343498 6.904220 1.095638 9.221821 8.010012 7.459858 6.289141 7.895918 8.855820 6.785978 5.251275 4.363283 2.509191 8.562002 9.905363 9.458939 8.782656 6.112080 2.496627 0.000000 4.638038 5.842507 2.090746 5.048844 6.766144 7.943767 5.391872 6.617891 3.439143 7.840892 6.913915 9.105267 6.282155 8.216239 2.172562 3.856596 9.211535 1.096580 3.296809 4.557447 6.070438 6.140812 4.618474 6.385322 8.710761 6.223128 10.033876 7.149795 6.796194 5.888864 2.484292 4.947969 8.596195 10.211612 0.000000 4.634855 4.889558 2.092476 5.973283 5.419635 6.091660 6.658394 5.301659 3.437979 6.011149 5.785649 7.011993 8.090144 6.734510 3.856519 2.171072 7.287835 3.295440 1.096156 6.099447 6.693532 6.833991 6.197980 5.343675 6.676184 5.631379 7.716132 8.684636 8.701031 8.193931 4.947033 2.499989 7.281447 8.163244 4.172903 0.000000 0.5037771 0.2716994 0.2144690 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= 217 217 219 219 219 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 10000 LenP2D= 32551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.51D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -782.688528173399 -782.721779303665 -0.033251130265 -782.950973776800 -0.229194473135 -782.939025304521 0.011948472279 -783.040926553594 -0.101901249073 -783.046345111521 -0.005418557927 -783.046590493729 -0.000245382208 -783.046693047973 -0.000102554244 -783.046700068132 -0.000007020159 -783.046666613261 0.000033454871 -783.046666678454 -0.000000065193 -783.046667033711 -0.000000355256 -783.046667189190 -0.000000155479 -783.046667203016 -0.000000013826 -783.046667203684 -0.000000000668 -783.046667203737 -0.000000000053 -783.046667203755 -0.000000000018 -783.046667204 17 7.803374778585e+02 -4.561429180293e+03 1.626880549382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.79307336e-01 1.45077749e+00 1.76465771e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011818613 0.003479246 0.019906066 -0.030689143 -0.011131312 0.011172836 -0.014167675 -0.011628732 -0.000279252 0.004057534 0.008265988 -0.004202061 -0.005679660 -0.010463587 0.027533067 0.024756449 -0.003082499 -0.007568944 -0.004419653 0.008008499 0.001617416 0.000246540 0.009259250 -0.025677315 0.045593664 0.029443694 -0.003333814 0.009221544 0.007075928 -0.024031875 -0.005336700 -0.000307542 0.006131496 0.007406494 -0.000971395 -0.002240736 -0.002228794 0.004395644 -0.000320312 -0.012665187 -0.002586986 0.015755309 -0.019060676 0.007396504 0.011429667 0.007325990 -0.016503830 -0.011893011 0.017043477 0.000660183 -0.013330335 -0.011921903 -0.008187224 0.001467414 -0.004067442 -0.012452090 -0.004553019 -0.006742006 -0.003629736 0.003547343 0.006077979 -0.002174942 -0.001884165 0.005383571 -0.001618439 -0.005125163 -0.005180215 -0.005895699 -0.001601471 -0.002960700 0.000880245 -0.002197088 0.002914253 0.000982588 -0.004168872 -0.006096830 -0.000404157 0.003538895 0.004570911 0.000596662 -0.004611161 0.005581763 0.004166353 0.002807886 -0.003280550 0.005726664 -0.002149148 -0.003924464 0.000623864 0.006623698 0.001976870 0.006244952 0.002109561 0.006781469 0.002179512 -0.001412146 0.000193208 -0.002254735 0.005490754 0.005342293 -0.002074284 0.001602909 -0.006631467 0.002396202 0.003861749 0.002397667 -0.006414790 -0.004016179 0.045593664 0.010340166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.064166900700 -783.064193804643 -0.000026903943 -783.064193496218 0.000000308425 -783.064194110138 -0.000000613921 -783.064194160309 -0.000000050170 -783.064194174866 -0.000000014557 -783.064194175479 -0.000000000613 -783.064194175541 -0.000000000062 -783.064194175531 0.000000000010 -783.064194176 9 7.790823064651e+02 -4.519614144204e+03 1.606777920686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 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 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 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0.85885 0.92672 0.79029 0.12554 0.17522 0.20334 0.51386 0.27312 0.51249 0.24790 0.51388 0.26851 0.51361 0.26381 0.51117 0.21996 0.51168 0.23107 0.51313 0.24001 0.51538 0.24564 0.50995 0.27531 0.50996 0.26274 0.51017 0.28005 0.51542 0.25645 0.51148 0.22648 0.51563 0.26067 0.51593 0.26047 0.51702 0.24819 0.51665 0.24569 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.179354 -0.243570 -0.022136 -0.384962 0.285076 0.284024 -0.354451 -0.201142 0.463094 -0.419922 -0.340937 -0.399958 -0.678235 -0.219248 -0.320543 -0.307440 -0.244960 -0.344753 -0.337091 0.213021 0.239604 0.217617 0.222581 0.268870 0.257241 0.246855 0.238985 0.214736 0.227295 0.209786 0.228125 0.262041 0.223708 0.223595 0.234789 0.237661 0.00000 5.56716559e-01 1.60347937e+00 2.12658126e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4150 4.0756 0.5405 4.3480 -118.8518 -116.2591 -105.9794 -16.6295 -4.8841 -0.2604 -5.1551 -2.5623 7.7174 -16.6295 -4.8841 -0.2604 90.0691 12.3190 -5.8572 25.7544 37.5463 14.3170 18.9461 -5.4931 -4.4765 -6.9962 -4386.1016 -2227.0389 -791.2334 -272.1217 -128.7391 -73.5247 -21.6802 -11.1522 -84.0485 -1301.9407 -838.4293 -500.0497 -64.7102 13.2586 -6.7630 0 -783.0641942 4.749E-9 4.547E-5 -3.8326772,-1.905006,5.7376832,-12.3636317,-3.6311993,-0.193576 C01 [X(C16H17N3)] 0.5567166 1.6034794 0.2126581 @ -0.000137488 -0.000180649 0.000003724 0.000032513 0.000084018 0.000039294 -0.000009672 -0.000024098 -0.000000479 0.000051071 0.000046701 0.000073693 0.000045489 -0.000044466 -0.000044741 -0.000046096 0.000005318 -0.000010004 -0.000030528 0.000040227 -0.000020137 0.000097390 -0.000013796 -0.000077634 0.000173257 0.000094293 -0.000009430 -0.000056977 -0.000007781 0.000054726 0.000006758 0.000011116 0.000000625 -0.000005978 0.000001565 0.000021858 0.000007777 -0.000019876 -0.000015867 -0.000005365 0.000004460 -0.000011732 -0.000158743 -0.000112990 0.000010230 -0.000087531 -0.000060466 -0.000013011 -0.000010920 0.000006862 -0.000021517 0.000062944 0.000085340 0.000017138 0.000058404 0.000063850 0.000014070 0.000013920 0.000028512 -0.000020239 -0.000023275 -0.000011675 -0.000028370 -0.000009112 0.000003518 0.000015260 0.000024142 -0.000013344 0.000008508 -0.000017643 -0.000003802 0.000034096 0.000010895 -0.000002612 0.000007624 0.000004163 -0.000000219 -0.000012976 -0.000007882 -0.000001395 -0.000000070 -0.000013160 -0.000004792 -0.000004998 0.000005571 0.000004036 0.000014635 0.000007093 0.000000389 -0.000010915 0.000017731 -0.000000718 -0.000013551 -0.000000071 0.000008022 0.000005406 0.000009915 0.000004347 -0.000014292 -0.000013750 0.000001679 0.000006215 0.000008232 0.000001062 0.000001123 -0.000003074 0.000007363 0.000001739 234.1912999999999 AuxInfo=1/0/N:13,7,17,14,12,11,15,16,10,18,19,4,8,6,9,5,3,1,2/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:36NNN2CC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s5;s4;s2;s1;s6s8;s5;s6;s7;s11;s9;s9;s12s14;s3s15;s3s16;s4;s4;s7;s7;s8;s10;s11;s12;s13;s13;s13;s15;s16;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000060691 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.1912999999999 0 1 AuxInfo=1/0/N:13,7,17,14,12,11,15,16,10,18,19,4,8,6,9,5,3,1,2/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:36NNN2CC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s5;s4;s2;s1;s6s8;s5;s6;s7;s11;s9;s9;s12s14;s3s15;s3s16;s4;s4;s7;s7;s8;s10;s11;s12;s13;s13;s13;s15;s16;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-581.inp" -scrdir="/scratch/" chk=000060691-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 000060691 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000051 0.039937 0.013224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.628291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1350.6896943390 224 524 224 67 67 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 36 36 36 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 0 234.1912999999999 AuxInfo=1/0/N:13,7,17,14,12,11,15,16,10,18,19,4,8,6,9,5,3,1,2/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:36NNN2CC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s5;s4;s2;s1;s6s8;s5;s6;s7;s11;s9;s9;s12s14;s3s15;s3s16;s4;s4;s7;s7;s8;s10;s11;s12;s13;s13;s13;s15;s16;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398893 0.000000 4.287250 5.109319 0.000000 1.481305 2.453915 5.264221 0.000000 2.490300 1.408958 5.899793 3.351978 0.000000 3.642164 2.286393 6.894624 4.472362 1.438711 0.000000 2.545172 3.342025 5.822604 1.547826 4.482151 5.327174 0.000000 2.501688 1.413464 5.756526 3.372267 2.302632 2.293574 3.710238 0.000000 1.407348 2.414573 2.880016 2.552372 3.401685 4.525561 3.373663 3.315726 0.000000 3.631038 2.280857 6.797237 4.466055 2.330112 1.452497 4.922940 1.390086 4.466110 0.000000 3.122316 2.557131 6.151642 3.781418 1.410134 2.503415 5.174524 3.685201 3.871787 3.684089 0.000000 4.904886 3.622593 7.977781 5.661406 2.459161 1.420584 6.614665 3.698741 5.748592 2.644277 2.888020 0.000000 3.896065 4.677687 7.064358 2.555443 5.627855 6.470315 1.543589 5.077524 4.741163 6.161658 6.134494 7.645186 0.000000 4.511179 3.768828 7.335867 5.115746 2.405159 2.834894 6.472305 4.655635 5.232820 4.256295 1.409970 2.470893 7.346757 0.000000 2.471848 3.732470 2.459085 2.983362 4.717052 5.910506 3.551590 4.599613 1.425989 5.829946 4.997957 7.119059 4.674278 6.370681 0.000000 2.469861 2.824124 2.459270 3.853943 3.562107 4.447862 4.639890 3.466802 1.425723 4.383987 4.077665 5.569021 6.084396 5.260168 2.433856 0.000000 5.236261 4.177903 8.158845 5.910828 2.790977 2.436302 7.090286 4.660474 6.025194 3.854982 2.471935 1.408532 8.015674 1.427241 7.299583 5.897371 0.000000 3.742822 4.855842 1.366896 4.392402 5.766026 6.904019 4.872449 5.625931 2.443004 6.808250 5.983710 8.063824 5.960637 7.282919 1.409885 2.760257 8.214610 0.000000 3.739965 4.230517 1.369964 4.994025 4.913137 5.764870 5.674143 4.788777 2.441688 5.681091 5.277972 6.804387 7.066322 6.383867 2.760629 1.407505 7.061812 2.315516 0.000000 2.111998 3.300914 5.096178 1.106928 4.031948 5.301774 2.191257 4.375429 2.735590 5.452643 4.127411 6.398943 2.778283 5.455218 2.712413 4.116862 6.447515 4.063031 5.062002 0.000000 2.091170 2.518355 6.183590 1.105123 3.029255 4.068095 2.185043 3.437204 3.383296 4.256521 3.352708 5.109286 2.806561 4.542039 3.991417 4.536631 5.288649 5.387288 5.781784 1.775668 0.000000 2.797128 3.139949 6.289552 2.175248 4.304546 4.869488 1.107029 3.098846 3.758350 4.240851 5.236799 6.180465 2.183770 6.448856 4.234277 4.815675 6.848555 5.513265 5.947200 3.096165 2.511449 0.000000 2.785599 3.767235 5.175624 2.183087 5.046177 5.917798 1.106974 4.069729 3.145260 5.404283 5.763902 7.268867 2.186368 7.124944 3.022843 4.371966 7.774887 4.188483 5.197115 2.560804 3.096513 1.778382 0.000000 2.781937 2.173796 5.635272 3.517315 3.322928 3.365954 3.426440 1.088255 3.392130 2.258584 4.658833 4.754354 4.835711 5.709962 4.489750 3.611947 5.748233 5.457613 4.794748 4.525508 3.813070 2.706002 3.579772 0.000000 4.636733 3.331863 7.598401 5.419449 3.385590 2.277271 5.683682 2.210310 5.412723 1.088804 4.694099 3.093006 6.879697 5.100017 6.755173 5.233517 4.454759 7.680138 6.449471 6.446193 5.204765 4.865043 6.134817 2.740458 0.000000 2.940589 2.893010 5.680472 3.453619 2.189599 3.496000 4.969385 4.225861 3.525678 4.515791 1.094923 3.982863 5.842376 2.191833 4.417413 3.927441 3.471558 5.382011 5.007937 3.511668 3.161068 5.262480 5.487545 5.065967 5.575030 0.000000 5.823967 4.477033 8.824386 6.574902 3.461113 2.190659 7.394174 4.261608 6.658072 2.986783 3.983606 1.095632 8.416348 3.464662 8.054642 6.394928 2.180660 8.975355 7.597445 7.379263 6.014464 6.838933 8.047947 5.235688 3.044778 5.078446 0.000000 4.213678 4.767600 7.810764 2.819646 5.498957 6.257144 2.200917 5.177207 5.278899 6.070185 5.932421 7.304444 1.106161 7.011979 5.404215 6.587656 7.624406 6.756654 7.689132 3.126988 2.618580 2.548333 3.112765 5.106224 6.769323 5.721125 8.044946 0.000000 4.728871 5.445591 7.645083 3.520117 6.487331 7.204815 2.196633 5.618417 5.484266 6.714421 7.116630 8.417539 1.104316 8.324170 5.352448 6.773773 8.903105 6.546089 7.694905 3.800375 3.816054 2.529537 2.531017 5.197260 7.311608 6.883037 9.112403 1.784962 0.000000 4.207349 5.205852 6.943161 2.825539 6.100771 7.108852 2.201544 5.815922 4.861296 6.939261 6.404862 8.251201 1.106539 7.641280 4.515008 6.271467 8.470603 5.723514 7.124611 2.593577 3.185411 3.111536 2.553561 5.623647 7.739309 5.929459 9.101161 1.787107 1.784925 0.000000 2.752481 4.137727 3.422823 2.675152 5.138768 6.377303 3.069866 5.027668 2.208255 6.298797 5.361612 7.592452 3.913365 6.752286 1.093035 3.445635 7.737567 2.163860 3.851768 2.151620 3.710463 3.961690 2.543596 4.875166 7.233596 4.700257 8.547711 4.701107 4.593755 3.582662 0.000000 2.730362 2.506773 3.430993 4.210508 3.005625 3.638255 5.035478 2.956387 2.196289 3.602061 3.675891 4.694798 6.516548 4.701346 3.438755 1.092812 5.130119 3.852042 2.172487 4.663096 4.684818 5.005614 4.935675 3.303544 4.402743 3.812314 5.448902 6.887724 7.210362 6.839343 4.377574 0.000000 5.252449 4.700976 7.799192 5.753100 3.404478 3.930244 7.189787 5.693470 5.880263 5.350218 2.169454 3.453046 7.954953 1.095591 6.882795 5.932912 2.184162 7.729608 6.940723 5.914525 5.168546 7.282472 7.839918 6.727369 6.192246 2.521964 4.356139 7.591539 8.981200 8.129820 7.220659 5.472950 0.000000 6.321981 5.272545 9.120198 6.960070 3.886372 3.431945 8.146610 5.702042 7.085708 4.790118 3.452196 2.171190 9.014542 2.180996 8.343498 6.904220 1.095638 9.221822 8.010012 7.459858 6.289141 7.895918 8.855820 6.785978 5.251275 4.363284 2.509191 8.562002 9.905364 9.458939 8.782656 6.112080 2.496627 0.000000 4.638038 5.842508 2.090747 5.048844 6.766145 7.943768 5.391872 6.617892 3.439144 7.840893 6.913915 9.105267 6.282156 8.216240 2.172563 3.856597 9.211535 1.096580 3.296810 4.557447 6.070438 6.140812 4.618474 6.385323 8.710761 6.223127 10.033876 7.149795 6.796194 5.888864 2.484292 4.947970 8.596196 10.211612 0.000000 4.634855 4.889558 2.092476 5.973283 5.419635 6.091660 6.658394 5.301659 3.437978 6.011149 5.785648 7.011993 8.090144 6.734510 3.856519 2.171072 7.287835 3.295440 1.096156 6.099447 6.693531 6.833991 6.197980 5.343675 6.676184 5.631378 7.716132 8.684636 8.701030 8.193931 4.947033 2.499989 7.281447 8.163243 4.172903 0.000000 C16H17N3 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 0 234.1912999999999 AuxInfo=1/0/N:13,7,17,14,12,11,15,16,10,18,19,4,8,6,9,5,3,1,2/E:(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:36NNN2CC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s5;s4;s2;s1;s6s8;s5;s6;s7;s11;s9;s9;s12s14;s3s15;s3s16;s4;s4;s7;s7;s8;s10;s11;s12;s13;s13;s13;s15;s16;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5037770 0.2716994 0.2144690 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= 11026 NPrTT= 56395 LenC2= 10000 LenP2D= 32551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.51D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -782.726261919337 -782.725093319669 0.001168599668 -782.968847622640 -0.243754302971 -782.963977379549 0.004870243091 -783.060296733032 -0.096319353484 -783.063715493234 -0.003418760201 -783.063961569441 -0.000246076208 -783.064045464582 -0.000083895141 -783.064054807935 -0.000009343353 -783.064183058460 -0.000128250525 -783.064183063622 -0.000000005162 -783.064183401112 -0.000000337490 -783.064183508170 -0.000000107058 -783.064183523622 -0.000000015452 -783.064183524447 -0.000000000825 -783.064183524546 -0.000000000099 -783.064183524549 -0.000000000003 -783.064183525 17 7.790823360957e+02 -4.519614052265e+03 1.606777838305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238432. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 4.89D+02 1.13D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.16D+02 2.08D+00. 108 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 7.20D-01 6.64D-02. 108 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 5.08D-04 1.52D-03. 71 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 9.51D-08 2.48D-05. 10 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 5.66D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.51D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 516 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.838 1.175 167.078 -1.826 3.828 161.922 453.440 4.295 289.553 -10.927 10.344 329.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2820.400S Sun Jun 4 14:02:01 2017 -14.08368 -14.07221 -13.98480 -9.96961 -9.95112 -9.94293 -9.94179 -9.93188 -9.93002 -9.91294 -9.91281 -9.91129 -9.91043 -9.90865 -9.90669 -9.90612 -9.90365 -9.90223 -9.89959 -0.96828 -0.85940 -0.84526 -0.76656 -0.73962 -0.72996 -0.69511 -0.68906 -0.67152 -0.65733 -0.63267 -0.58709 -0.56937 -0.56705 -0.55008 -0.53597 -0.52144 -0.50088 -0.47855 -0.44943 -0.43780 -0.42745 -0.42432 -0.42234 -0.40860 -0.39979 -0.39703 -0.38689 -0.38335 -0.37608 -0.37035 -0.36101 -0.35594 -0.35386 -0.34114 -0.32424 -0.32033 -0.31715 -0.30710 -0.30306 -0.29870 -0.28724 -0.25396 -0.23618 -0.20925 -0.19718 -0.19464 -0.19089 -0.05242 -0.04537 -0.04208 -0.01964 0.01304 0.05182 0.06609 0.07724 0.08253 0.09379 0.09881 0.10518 0.10920 0.11230 0.11543 0.12617 0.12820 0.13223 0.14171 0.14282 0.14988 0.15354 0.15696 0.15740 0.16247 0.16905 0.17314 0.18339 0.18995 0.19827 0.20058 0.20768 0.21926 0.22760 0.23209 0.24666 0.25057 0.25682 0.26572 0.27102 0.27256 0.28030 0.28177 0.28538 0.28950 0.30627 0.30705 0.31323 0.31996 0.32691 0.33156 0.33585 0.34117 0.34726 0.35413 0.35667 0.36114 0.36834 0.37125 0.37542 0.37752 0.38877 0.39306 0.40120 0.40826 0.41147 0.41986 0.42430 0.42933 0.43286 0.43630 0.44505 0.44827 0.46438 0.49314 0.49723 0.49946 0.50138 0.51777 0.52339 0.54651 0.57147 0.58020 0.58460 0.59433 0.60602 0.62214 0.62792 0.64097 0.64310 0.64934 0.67127 0.67949 0.69214 0.71453 0.72519 0.74568 0.78939 0.79924 0.84926 0.86055 0.87524 0.89309 0.90889 0.91468 0.92747 0.93830 0.94371 0.94989 0.95969 0.96403 0.97152 0.99724 1.00877 1.02363 1.03646 1.03963 1.06060 1.08880 1.09349 1.11353 1.13709 1.15567 1.16365 1.17456 1.18170 1.20261 1.23487 1.26237 1.28068 1.32596 1.36376 1.39000 1.43027 1.45601 1.50598 1.54283 1.56676 22.28393 22.31609 22.47777 22.49255 22.52813 22.53829 22.56434 22.58298 22.59489 22.64657 22.65897 22.67924 22.68191 22.71364 22.72227 22.78214 31.51175 31.52250 31.54830 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.179409 -0.243628 -0.022080 -0.384945 0.285177 0.284007 -0.354286 -0.201158 0.463120 -0.419921 -0.340877 -0.399919 -0.678302 -0.219295 -0.320554 -0.307305 -0.244964 -0.344830 -0.337167 0.212981 0.239610 0.217584 0.222540 0.268868 0.257255 0.246815 0.238954 0.214749 0.227295 0.209793 0.228121 0.261985 0.223725 0.223589 0.234786 0.237687 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N C C C C C C C C C C C C C C C C -0.179409 -0.243628 -0.022080 0.067646 0.285177 0.284007 0.085838 0.067710 0.463120 -0.162666 -0.094062 -0.160965 -0.026465 0.004430 -0.092434 -0.045320 -0.021376 -0.110044 -0.099480 0.00000 -4.78809221e-01 1.63998314e+00 -8.67377770e-02 2.45837531e+02 1.17471622e+00 1.67077995e+02 -1.82628281e+00 3.82753198e+00 1.61921863e+02 -5.0645 -0.0009 -0.0005 0.0006 3.0057 10.0455 25.1019 39.7903 47.6562 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0060 39.7763 47.6088 50.3423 61.7155 95.7850 168.5523 176.5250 205.9363 219.9651 222.4846 264.0548 275.9350 338.9069 353.9844 377.6124 387.2363 425.2607 483.7833 527.6512 550.6270 561.1026 584.3760 595.6551 621.1914 659.3135 688.7643 729.4034 733.9162 745.0605 752.4858 758.1809 772.4147 807.6748 815.9891 846.0110 855.8114 864.4340 868.0167 881.5002 895.5841 938.2396 944.3074 954.9719 965.3025 976.9304 1008.4799 1016.5782 1045.0542 1053.8879 1065.2554 1086.5851 1106.0304 1111.1509 1128.1737 1156.6872 1163.7027 1213.1403 1221.4538 1226.4957 1245.8257 1290.7431 1296.0852 1301.1126 1312.6338 1321.6706 1340.3545 1349.0591 1361.1677 1390.3452 1394.3093 1412.5160 1419.2998 1449.5344 1466.8219 1469.8243 1476.3261 1477.9738 1480.0211 1488.9121 1512.4145 1544.5911 1585.9753 1587.4830 1626.9025 2976.9200 2986.5526 2996.9761 3032.8694 3059.6501 3076.2682 3082.7078 3125.4196 3127.8101 3132.2191 3138.1542 3151.1774 3165.9149 3168.1400 3177.2048 3211.4372 3240.6786 4.9303 4.4479 3.7118 4.3363 3.4941 1.7311 5.3605 4.4597 3.9442 1.5053 2.4876 3.0967 2.9975 4.3882 5.2280 3.1517 3.0123 2.8881 4.2493 3.2320 4.7191 6.1491 3.5188 5.0172 5.2611 6.9219 5.0097 1.6223 2.6280 1.1494 1.5227 5.2775 2.0200 1.5425 2.4212 1.2638 1.3351 1.4601 4.0427 1.8065 1.6166 1.3807 1.3531 7.4648 1.4455 1.3027 2.0519 2.6820 2.7166 2.1232 1.8555 2.1342 2.1305 1.9108 1.5466 1.7453 1.1416 1.8658 2.0257 1.2858 1.3818 1.1744 1.6865 1.5119 4.5811 3.6359 1.5357 2.0775 1.4706 2.5719 1.2321 3.4538 2.9033 4.0259 2.0174 1.5601 1.2190 1.3916 1.1020 1.0979 4.6384 7.3457 6.8067 5.7484 7.6996 1.0363 1.0606 1.0609 1.1000 1.1021 1.1026 1.0991 1.0887 1.0850 1.0907 1.0892 1.0954 1.1003 1.0943 1.0950 1.0912 1.1063 0.0018 0.0041 0.0050 0.0065 0.0078 0.0094 0.0897 0.0819 0.0986 0.0429 0.0725 0.1272 0.1345 0.2970 0.3860 0.2648 0.2661 0.3077 0.5860 0.5302 0.8430 1.1406 0.7080 1.0488 1.1961 1.7728 1.4002 0.5085 0.8340 0.3759 0.5080 1.7874 0.7101 0.5929 0.9498 0.5329 0.5761 0.6429 1.7946 0.8271 0.7640 0.7161 0.7109 4.0110 0.7936 0.7325 1.2295 1.6330 1.7480 1.3894 1.2406 1.4846 1.5356 1.3900 1.1598 1.3758 0.9109 1.6178 1.7807 1.1396 1.2636 1.1528 1.6691 1.5080 4.6505 3.7421 1.6255 2.2276 1.6053 2.9293 1.4113 4.0601 3.4458 4.9840 2.5574 1.9857 1.5654 1.7910 1.4223 1.4341 6.2511 10.3255 10.0874 8.5352 12.0072 5.4107 5.5735 5.6140 5.9615 6.0789 6.1477 6.1538 6.2657 6.2543 6.3045 6.3197 6.4086 6.4974 6.4711 6.5128 6.6308 6.8453 0.2554 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