Gaussian 09 GINC-KIMIK2063 CBGUSER 000276038 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.1686999999999 0 1 AuxInfo=1/0/N:18,12,13,17,15,14,10,11,7,8,16,9,6,19,4,5,3,2,1/E:(2,3)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:38OO1NN2NC3C3C3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;;s7s9;s8s9;s3;s3;s9;s14;s4s15;s1;s17;s1s2s5;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19615.inp" -scrdir="/scratch/" chk=000276038.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 000276038 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 17 19 19 6 12 13 5 16 19 38 7 8 10 20 11 21 10 11 14 22 23 24 25 26 27 28 29 15 30 16 31 32 18 33 34 35 36 37 1.465 1.3918 1.2029 1.4252 1.4893 1.4893 1.3712 1.3072 1.4134 1.0276 1.4148 1.4162 1.3912 1.0878 1.3901 1.0876 1.406 1.4077 1.4653 1.0913 1.0903 1.1045 1.1012 1.1024 1.1023 1.1012 1.1047 1.3437 1.0941 1.4683 1.0948 1.0989 1.513 1.106 1.1049 1.0964 1.1018 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 12 5 4 4 19 3 3 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 3 3 3 24 24 25 3 3 3 27 27 28 9 9 15 14 14 16 4 4 15 1 1 1 18 18 33 17 17 17 35 35 36 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 12 13 13 16 19 38 38 7 8 8 10 20 20 11 21 21 11 14 14 9 22 22 9 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 15 32 32 18 33 34 33 34 34 35 36 37 36 37 37 2 5 5 116.3307 116.4914 116.5111 111.4743 118.7471 117.4332 123.5003 119.0211 120.7102 120.5606 118.4163 120.5036 120.465 119.026 120.4556 120.3678 119.1704 118.3958 122.0546 119.5479 121.1001 119.2141 119.685 121.1229 119.2073 119.6677 109.5376 113.7606 109.4339 108.5519 106.7845 108.5333 109.4587 113.7865 109.5043 108.5439 106.77 108.5359 124.1485 114.8371 121.013 121.9134 122.298 115.7881 116.9401 126.3855 116.6743 110.1446 100.1558 108.4175 113.4739 112.7969 111.0327 111.5218 111.1941 111.7281 107.3091 107.8014 107.0512 124.3018 104.8054 130.8925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 17 17 12 12 13 13 6 6 6 13 13 13 6 6 6 12 12 12 16 16 5 5 4 4 38 38 3 3 8 8 3 3 7 7 6 6 20 20 6 6 21 21 11 11 14 14 10 10 14 14 10 10 11 11 9 9 30 30 14 14 31 31 1 1 1 33 33 33 34 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 5 5 16 16 19 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 33 34 2 5 7 8 7 8 24 25 26 24 25 26 27 28 29 27 28 29 19 38 15 32 1 2 1 2 10 20 10 20 11 21 11 21 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 15 30 15 30 16 31 16 31 4 32 4 32 35 36 37 35 36 37 35 36 37 74.7395 -165.4752 -49.1191 4.0653 -176.105 160.0931 -26.4318 25.2064 -161.3185 56.9807 -64.6935 173.7326 -165.9644 72.3614 -49.2125 -173.9095 64.467 -57.1799 49.0447 -72.5788 165.7743 179.1728 1.6517 179.6629 -0.2696 -177.2847 2.5293 0.3514 -179.8346 173.4819 -5.6706 -0.1304 -179.2829 -173.2027 5.8818 0.4195 179.5041 0.2238 -179.4548 179.3883 -0.2903 -0.8081 179.7262 -179.9035 0.6308 -0.5862 179.0909 179.8876 -0.4353 0.8793 -179.6575 -179.5823 -0.1191 -26.1022 154.3411 154.3769 -25.1797 179.6781 -0.5891 -0.7914 178.9414 -179.2182 0.721 1.0327 -179.0281 171.497 -68.7713 50.7719 60.147 179.8787 -60.5781 -67.2231 52.5086 172.0517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 8506 LenP2D= 26948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.94D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00522 0.00535 0.00619 0.00718 0.00844 0.01188 0.01409 0.01519 0.01574 0.01678 0.01726 0.01776 0.01803 0.01868 0.02008 0.02027 0.02051 0.02060 0.02069 0.02089 0.02111 0.02129 0.02554 0.02802 0.03764 0.05073 0.05695 0.05741 0.05856 0.06554 0.06951 0.06960 0.07093 0.07252 0.11663 0.13814 0.15061 0.15846 0.15962 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16018 0.16037 0.16053 0.16081 0.16110 0.16196 0.20881 0.21998 0.22002 0.22017 0.22113 0.22322 0.22960 0.23490 0.24413 0.24975 0.25004 0.25179 0.25395 0.26500 0.29126 0.30820 0.31116 0.33033 0.33051 0.33126 0.33199 0.33411 0.33428 0.33490 0.33550 0.33600 0.33710 0.33806 0.33988 0.34078 0.34257 0.34359 0.34608 0.34675 0.34804 0.35031 0.35265 0.35894 0.36518 0.38047 0.40233 0.41057 0.41406 0.43165 0.43653 0.44195 0.45069 0.45690 0.47296 0.49101 0.52929 0.57466 0.65659 0.95142 RFO step: Lambda=-2.08179596D-07. 1 2 3 0.00168136 0.00000145 0.00000000 0.00000948 0.00000941 0.00000941 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 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 2.81277 2.67625 2.35854 2.63878 2.77506 2.77590 2.61938 2.50778 2.63053 1.94760 2.71299 2.70717 2.64656 2.06663 2.65100 2.06633 2.69844 2.69505 2.75874 2.07076 2.07453 2.09599 2.09565 2.08100 2.08103 2.09540 2.09549 2.60636 2.08223 2.72806 2.07205 2.09951 2.89459 2.08283 2.08720 2.09039 2.08421 2.08613 2.00792 2.09486 2.09770 2.09056 2.02622 2.10535 2.13714 2.04066 2.11600 2.11930 2.04788 2.11411 2.09727 2.07181 2.10644 2.10140 2.07535 2.03631 2.15932 2.08756 2.12687 2.06718 2.08914 2.13476 2.07384 2.07459 1.95122 1.95000 1.91058 1.88322 1.88358 1.88278 1.90989 1.95078 1.95187 1.88197 1.88292 1.88386 2.22347 2.01220 2.04751 2.14364 2.12229 2.01725 2.09833 2.13374 2.05111 1.93991 1.80888 1.89478 1.95559 1.93927 1.92055 1.91580 1.93031 1.93631 1.88830 1.88914 1.90286 2.18730 1.85661 2.23925 1.47114 -2.70834 -0.66690 0.04283 -3.10569 -3.13617 0.00532 -0.00589 3.13561 1.05789 -1.05473 -3.13912 -2.07244 2.09813 0.01373 3.13895 1.05553 -1.05893 -0.01392 -2.09734 2.07138 3.13479 0.00295 -3.14077 -0.00097 -3.12820 0.00620 0.00416 3.13856 -3.14103 0.00119 0.00066 -3.14031 3.14065 -0.00206 -0.00104 3.13944 -0.00004 3.14153 3.14094 -0.00068 0.00082 3.14148 -3.13967 0.00098 -0.00022 3.14140 -3.14084 0.00078 -0.00018 -3.14083 3.14049 -0.00016 0.00290 -3.13907 -3.13769 0.00352 -3.14107 0.00001 0.00091 -3.14119 3.14029 0.00041 -0.00081 -3.14070 3.06272 -1.13819 0.97564 1.04800 3.13028 -1.03908 -1.10836 0.97392 3.08775 -0.00001 -0.00005 0.00001 0.00000 0.00007 0.00003 0.00009 0.00000 -0.00003 -0.00002 0.00000 0.00008 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00004 -0.00010 0.00005 -0.00006 -0.00004 0.00001 0.00003 -0.00009 0.00011 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00005 0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00003 0.00004 0.00001 0.00004 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00006 0.00003 0.00001 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-0.00017 -0.00010 0.00008 0.00014 -0.00008 -0.00001 -0.00007 -0.00014 0.00008 0.00001 0.00008 0.00006 -0.00008 -0.00010 0.00000 -0.00002 0.00003 0.00000 0.00010 -0.00006 0.00012 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00010 -0.00009 -0.00009 0.00003 -0.00009 0.00003 -0.00007 0.00020 0.00013 0.00015 -0.00001 -0.00004 -0.00004 0.00001 0.00015 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00009 -0.00004 0.00004 0.00003 0.00001 0.00000 -0.00007 -0.00006 -0.00006 0.00011 0.00005 0.00003 0.00005 -0.00001 -0.00004 -0.00007 -0.00003 -0.00001 -0.00001 0.00006 0.00004 0.00014 -0.00001 -0.00031 0.00030 -0.00031 -0.00015 0.00001 0.00014 -0.00022 0.00026 -0.00003 0.00002 -0.00014 0.00012 -0.00001 0.00001 0.00000 -0.00003 -0.00005 0.00008 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00004 -0.00015 0.00001 0.00003 0.00002 -0.00010 0.00019 0.00006 -0.00006 -0.00018 0.00016 0.00005 -0.00002 -0.00013 0.00002 0.00011 -0.00008 -0.00006 0.00014 -0.00013 0.00015 -0.00002 -0.00019 0.00002 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-0.00009 -0.00028 -0.00011 -0.00024 0.00008 -0.00006 -0.00216 -0.00206 -0.00236 -0.00226 -0.00003 -0.00012 -0.00013 -0.00023 0.00042 -0.00064 0.00050 -0.00056 -0.00019 -0.00016 -0.00030 -0.00013 -0.00010 -0.00025 -0.00046 -0.00044 -0.00058 2.81278 2.67613 2.35860 2.63873 2.77530 2.77604 2.61957 2.50782 2.63044 1.94756 2.71299 2.70733 2.64658 2.06667 2.65100 2.06631 2.69846 2.69515 2.75867 2.07081 2.07456 2.09595 2.09568 2.08094 2.08098 2.09537 2.09553 2.60643 2.08226 2.72810 2.07204 2.09947 2.89452 2.08280 2.08718 2.09038 2.08426 2.08615 2.00805 2.09504 2.09747 2.09063 2.02595 2.10522 2.13711 2.04081 2.11572 2.11966 2.04781 2.11416 2.09713 2.07189 2.10645 2.10145 2.07529 2.03623 2.15930 2.08766 2.12691 2.06715 2.08912 2.13481 2.07383 2.07454 1.95094 1.95018 1.91056 1.88328 1.88340 1.88302 1.90992 1.95086 1.95156 1.88221 1.88289 1.88387 2.22336 2.01223 2.04759 2.14356 2.12220 2.01743 2.09822 2.13385 2.05111 1.93969 1.80887 1.89470 1.95574 1.93924 1.92073 1.91602 1.93028 1.93636 1.88822 1.88909 1.90274 2.18728 1.85660 2.23928 1.47157 -2.70785 -0.66623 0.04219 -3.10636 -3.13582 0.00553 -0.00447 3.13688 1.05667 -1.05596 -3.14077 -2.07473 2.09583 0.01103 3.14059 1.05679 -1.05752 -0.01122 -2.09502 2.07386 3.13455 0.00298 3.14155 -0.00073 -3.12820 0.00617 0.00391 3.13827 3.14158 0.00049 0.00022 -3.14087 3.14122 -0.00109 -0.00061 3.14027 0.00013 -3.14129 3.14123 -0.00020 0.00065 3.14144 -3.14023 0.00056 -0.00011 3.14132 -3.14093 0.00050 -0.00028 -3.14107 3.14057 -0.00022 0.00074 -3.14113 -3.14005 0.00126 -3.14110 -0.00011 0.00078 -3.14142 3.14071 -0.00023 -0.00031 -3.14125 3.06253 -1.13835 0.97534 1.04787 3.13017 -1.03932 -1.10882 0.97348 3.08717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000023 0.006417 0.001681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.550796e-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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 17 19 19 6 12 13 5 16 19 38 7 8 10 20 11 21 10 11 14 22 23 24 25 26 27 28 29 15 30 16 31 32 18 33 34 35 36 37 1.4885 1.4162 1.2481 1.3964 1.4685 1.4689 1.3861 1.3271 1.392 1.0306 1.4357 1.4326 1.4005 1.0936 1.4028 1.0935 1.428 1.4262 1.4599 1.0958 1.0978 1.1092 1.109 1.1012 1.1012 1.1088 1.1089 1.3792 1.1019 1.4436 1.0965 1.111 1.5317 1.1022 1.1045 1.1062 1.1029 1.1039 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 6 6 12 5 4 4 19 3 3 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 3 3 3 24 24 25 3 3 3 27 27 28 9 9 15 14 14 16 4 4 15 1 1 1 18 18 33 17 17 17 35 35 36 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 12 13 13 16 19 38 38 7 8 8 10 20 20 11 21 21 11 14 14 9 22 22 9 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 15 32 32 18 33 34 33 34 34 35 36 37 36 37 37 2 5 5 115.0456 120.0267 120.1896 119.7805 116.0941 120.6279 122.4489 116.9209 121.2381 121.4268 117.3351 121.1295 120.1647 118.7058 120.6902 120.4011 118.9086 116.6719 123.7198 119.6083 121.8606 118.4408 119.6986 122.3127 118.8221 118.8652 111.7964 111.7265 109.4681 107.9005 107.9213 107.8752 109.4284 111.7713 111.834 107.8288 107.8836 107.937 127.3955 115.2907 117.3138 122.8216 121.5985 115.5799 120.2255 122.2542 117.5201 111.1485 103.6412 108.5631 112.0471 111.1122 110.0393 109.767 110.5987 110.9422 108.1916 108.2396 109.026 125.3233 106.3757 128.2997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 17 17 12 12 13 13 6 6 6 13 13 13 6 6 6 12 12 12 16 16 5 5 4 4 38 38 3 3 8 8 3 3 7 7 6 6 20 20 6 6 21 21 11 11 14 14 10 10 14 14 10 10 11 11 9 9 30 30 14 14 31 31 1 1 1 33 33 33 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 19 19 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 5 5 16 16 19 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 33 34 2 5 7 8 7 8 24 25 26 24 25 26 27 28 29 27 28 29 19 38 15 32 1 2 1 2 10 20 10 20 11 21 11 21 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 15 30 15 30 16 31 16 31 4 32 4 32 35 36 37 35 36 37 35 36 84.2901 -155.1767 -38.2107 2.4538 -177.9428 -179.6894 0.305 -0.3372 179.6572 60.6128 -60.4314 -179.8584 -118.7421 120.2138 0.7867 179.8486 60.4773 -60.6723 -0.7976 -120.1689 118.6815 179.61 0.1689 180.047 -0.0558 -179.2326 0.355 0.2384 179.8261 180.0324 0.0681 0.0377 -179.9266 179.9458 -0.1181 -0.0596 179.8766 -0.0021 -180.0036 179.9627 -0.0388 0.0472 179.9933 -179.8898 0.0562 -0.0124 179.9891 -179.9568 0.0447 -0.0101 -179.9561 179.9367 -0.0093 0.1664 -179.8554 -179.7764 0.2017 -179.9698 0.0006 0.0524 -179.9772 179.9254 0.0234 -0.0467 -179.9487 175.4807 -65.2135 55.9001 60.0458 179.3516 -59.5348 -63.5044 55.8014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:18,12,13,17,15,14,10,11,7,8,16,9,6,19,4,5,3,2,1/E:(2,3)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:38OO1NN2NC3C3C3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;;s7s9;s8s9;s3;s3;s9;s14;s4s15;s1;s17;s1s2s5;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295878 0.000000 12.402092 11.207296 0.000000 3.510953 2.849588 8.891155 0.000000 2.222613 2.381269 10.217778 1.371201 0.000000 11.013809 9.896181 1.425198 7.504933 8.819873 0.000000 10.076919 8.798638 2.468295 6.580188 7.928382 1.414830 0.000000 10.692845 9.840420 2.467620 7.244751 8.478520 1.416167 2.431919 0.000000 8.318386 7.470788 4.256469 4.849713 6.100185 2.835650 2.435769 2.436599 0.000000 8.718589 7.537099 3.737995 5.217858 6.555310 2.436267 1.391204 2.795307 1.405992 0.000000 9.421314 8.725946 3.736192 6.031423 7.208772 2.435928 2.794463 1.390141 1.407690 2.416788 0.000000 13.348143 12.259223 1.489324 9.857058 11.153185 2.478485 3.770049 2.871666 5.124249 4.904471 4.256526 0.000000 12.857359 11.434596 1.489275 9.376739 10.738660 2.478707 2.869231 3.773366 5.124552 4.255633 4.906358 2.461702 0.000000 6.981857 6.372620 5.720895 3.604909 4.761293 4.300675 3.787225 3.767040 1.465259 2.512079 2.482529 6.547613 6.560027 0.000000 5.847126 5.055873 6.594223 2.367315 3.637756 5.187768 4.387156 4.886117 2.482528 3.012010 3.698908 7.529369 7.214091 1.343707 0.000000 4.523483 4.153549 8.030471 1.307240 2.305047 6.615711 5.845805 6.197451 3.834669 4.463048 4.913423 8.922422 8.680877 2.459187 1.468343 0.000000 1.464987 2.739373 13.623684 4.781714 3.597814 12.258448 11.253042 12.017396 9.630581 9.922803 10.778669 14.609915 13.984164 8.340779 7.148221 5.896121 0.000000 2.441707 3.134987 13.933770 5.291014 4.226884 12.603316 11.507434 12.470823 10.040714 10.198780 11.269466 15.025206 14.227789 8.800308 7.596403 6.420411 1.512970 0.000000 1.391802 1.202894 11.196854 2.379804 1.413350 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0.75751 0.50014 0.90720 0.94375 0.76982 0.02366 0.09395 0.21968 1.17437 0.81417 0.76949 0.47814 0.89857 0.91416 0.79364 0.04710 0.18755 0.23747 1.17443 0.81421 0.75328 0.58736 0.72724 0.92068 0.93633 0.08102 0.15743 0.10586 1.17419 0.81440 0.72791 0.66835 0.93201 0.93516 0.86897 0.22581 0.22092 0.11691 1.17444 0.81437 0.80300 0.09484 0.83463 0.87134 0.79554 0.07604 0.07380 0.14113 0.51999 0.25624 0.52036 0.25827 0.51877 0.24155 0.51971 0.24780 0.51449 0.25327 0.51309 0.26079 0.51318 0.26030 0.51320 0.26047 0.51308 0.26068 0.51422 0.25212 0.51835 0.26394 0.51283 0.22720 0.51624 0.26841 0.51528 0.26823 0.51161 0.25930 0.51084 0.26910 0.50774 0.23092 0.51072 0.26296 0.48786 0.20578 2.5918 2.2555 -0.4487 3.4650 -68.2102 -105.7372 -116.4882 -16.2720 -4.9775 -5.2237 28.6017 -8.9253 -19.6763 -16.2720 -4.9775 -5.2237 9.9850 -21.5448 7.6052 29.6595 -24.5700 -28.8170 -16.6096 -21.0809 1.6745 -14.4573 -12829.3770 -782.6289 -323.0938 -174.0883 -296.2323 -4.2199 75.2597 -140.7537 105.6515 -2817.2792 -2835.0109 -186.3905 -56.9871 -43.2133 12.2166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:18,12,13,17,15,14,10,11,7,8,16,9,6,19,4,5,3,2,1/E:(2,3)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:38OO1NN2NC3C3C3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;;s7s9;s8s9;s3;s3;s9;s14;s4s15;s1;s17;s1s2s5;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367982 0.000000 12.599467 11.601055 0.000000 3.570327 2.879636 9.062074 0.000000 2.248327 2.376756 10.352671 1.386116 0.000000 11.225407 10.298700 1.396380 7.703292 8.977372 0.000000 10.317801 9.180368 2.467842 6.750436 8.088438 1.435651 0.000000 10.806050 10.175438 2.467429 7.413338 8.575987 1.432571 2.449933 0.000000 8.396071 7.697593 4.292862 4.947850 6.152105 2.896488 2.472185 2.478063 0.000000 8.923612 7.854340 3.747236 5.359749 6.690640 2.470096 1.400498 2.818466 1.427953 0.000000 9.475588 8.984684 3.745017 6.162973 7.263611 2.464085 2.808669 1.402849 1.426157 2.429248 0.000000 13.584616 12.759315 1.468497 10.108798 11.339911 2.481651 3.809786 2.878600 5.188572 4.951519 4.281440 0.000000 13.186216 11.952032 1.468942 9.616225 10.963242 2.484073 2.879899 3.810070 5.186673 4.280319 4.947741 2.541079 0.000000 7.008625 6.516688 5.751984 3.673086 4.781034 4.355647 3.826783 3.797452 1.459860 2.546509 2.494475 6.602630 6.621253 0.000000 5.895460 5.181953 6.705685 2.402911 3.647621 5.330063 4.490187 5.015851 2.545403 3.091554 3.803679 7.711849 7.369284 1.379226 0.000000 4.536578 4.196029 8.106828 1.327060 2.302297 6.720012 5.931180 6.273997 3.863050 4.533948 4.965331 9.050786 8.808933 2.478865 1.443629 0.000000 1.488452 2.788037 13.904199 4.843144 3.626218 12.546171 11.567564 12.198459 9.760479 10.187962 10.889721 14.940832 14.412203 8.406147 7.229444 5.927371 0.000000 2.491361 3.346197 14.392120 5.464893 4.345356 13.049804 12.050085 12.736014 10.307973 10.690025 11.448084 15.444726 14.864024 8.985254 7.802351 6.553069 1.531749 0.000000 1.416212 1.248086 11.462096 2.413511 1.392017 10.110847 9.117207 9.816708 7.357989 7.739345 8.541957 12.522176 11.962289 6.047634 4.814894 3.589880 2.450697 3.208617 0.000000 10.803017 9.457453 2.720700 7.242468 8.615499 2.198851 1.093614 3.450444 3.449277 2.151438 3.902040 4.183144 2.528664 4.696147 5.141917 6.578281 11.975540 12.424246 9.533155 0.000000 11.619650 11.124013 2.725347 8.315743 9.415575 2.198480 3.452299 1.093456 3.454401 3.911626 2.155621 2.532957 4.188195 4.649998 5.943017 7.119516 13.041025 13.586581 10.697566 4.374060 0.000000 8.355430 7.066954 4.616255 4.797225 6.174027 3.450629 2.150337 3.914097 2.188677 1.095802 3.431285 5.916319 4.890663 2.793619 2.812168 4.209710 9.536352 10.014555 7.090552 2.447654 5.007354 0.000000 9.366149 9.153237 4.622911 6.278093 7.226799 3.450423 3.906439 2.158245 2.179609 3.427962 1.097796 4.903533 5.920410 2.695027 4.074039 4.991672 10.822000 11.402449 8.569349 4.999836 2.460684 4.346779 0.000000 13.558499 12.843599 2.143892 10.141424 11.327714 2.819928 4.177018 2.873265 5.233466 5.176897 4.204114 1.109153 3.280334 6.582269 7.751216 9.036826 14.935767 15.366863 12.545040 4.672582 2.335586 6.181187 4.688572 0.000000 13.553980 12.843582 2.142890 10.141078 11.326451 2.817550 4.177793 2.865862 5.229935 5.176400 4.197523 1.108971 3.288391 6.578716 7.750146 9.035038 14.936796 15.535071 12.543672 4.676141 2.324591 6.182054 4.680322 1.793367 0.000000 14.590036 13.679300 2.108811 11.084859 12.342312 3.387115 4.576579 3.963691 6.205013 5.829363 5.365171 1.101217 2.576051 7.639031 8.700366 10.065394 15.926025 16.416580 13.494856 4.733759 3.621000 6.724004 6.004736 1.787340 1.786669 0.000000 14.279697 13.052542 2.108711 10.710398 12.053017 3.388345 3.964818 4.576074 6.203497 5.364354 5.826363 2.575504 1.101236 7.652389 8.447227 9.883434 15.511450 15.960011 13.061270 3.616949 4.738295 5.991885 6.730285 3.346050 3.352268 2.133712 0.000000 12.957933 11.634979 2.143730 9.404297 10.763026 2.821538 2.868282 4.179337 5.228175 4.196091 5.172605 3.288461 1.108837 6.607493 7.239643 8.674075 14.145927 14.671267 11.705637 2.321469 4.682045 4.666485 6.184871 4.166826 3.771656 3.352568 1.786049 0.000000 12.966221 11.642285 2.144538 9.409098 10.767731 2.823826 2.876197 4.178160 5.231771 4.202915 5.173007 3.280131 1.108884 6.610948 7.243860 8.678119 14.149553 14.498233 11.712119 2.334229 4.677532 4.675321 6.183705 3.750377 4.166592 3.345939 1.786709 1.793457 0.000000 6.991573 6.872960 6.276768 3.996807 4.861403 4.905694 4.644665 4.048375 2.172490 3.490854 2.646455 6.926437 7.305301 1.101870 2.123930 2.677576 8.447809 9.054825 6.217994 5.601988 4.700103 3.872548 2.374775 6.803474 6.797509 8.005525 8.283316 7.363697 7.366215 0.000000 6.151587 5.007624 6.599758 2.589906 3.968039 5.291413 4.211796 5.274148 2.849302 2.853506 4.253460 7.757132 7.052406 2.165480 1.096480 2.157136 7.360923 7.884727 4.910480 4.653150 6.293348 2.207334 4.752755 7.886329 7.887570 8.672036 8.150955 6.836517 6.841558 3.115722 0.000000 4.577233 4.792005 8.460404 2.137553 2.548014 7.064382 6.471497 6.401528 4.169879 5.112575 5.019216 9.258584 9.310050 2.710135 2.191029 1.111015 6.048290 6.707748 3.939259 7.237661 7.121437 4.988369 4.800291 9.167252 9.163327 10.314872 10.353552 9.241469 9.245026 2.433750 3.131260 0.000000 2.050396 3.783781 14.610580 5.580331 4.277292 13.237953 12.320361 12.807697 10.408300 10.929850 11.468394 15.593790 15.182310 9.014679 7.913279 6.552561 1.102187 2.197389 3.286461 12.780339 13.604320 10.335502 11.317697 15.582045 15.528449 16.600780 16.277227 14.912031 14.971501 8.950426 8.142061 6.523902 0.000000 2.117104 2.464967 13.890370 4.924970 3.885938 12.559546 11.505120 12.315647 9.852727 10.152830 11.052108 14.990375 14.308063 8.562333 7.313983 6.114846 1.104497 2.187449 2.565743 11.832758 13.205072 9.423548 11.074254 15.061618 14.989817 15.943751 15.408219 13.966141 14.049257 8.718818 7.308099 6.392565 1.808044 0.000000 3.443789 4.148495 15.422137 6.494119 5.391959 14.088879 13.056891 13.807206 11.368080 11.706428 12.527840 16.498761 15.853666 10.057621 8.851554 7.619059 2.171632 1.106187 4.181671 13.391878 14.669664 10.994201 12.496478 16.436427 16.595063 17.460226 16.950852 15.634962 15.472244 10.145518 8.885295 7.792566 2.538857 2.548584 0.000000 2.797693 2.864036 13.797556 5.071414 4.160191 12.484853 11.429319 12.264480 9.831605 10.101813 11.027053 14.899274 14.194890 8.581207 7.350297 6.219202 2.179770 1.102914 3.012267 11.739670 13.154333 9.372495 11.069914 14.827930 15.055440 15.840357 15.287439 14.009923 13.771482 8.762053 7.317147 6.525099 3.108695 2.510584 1.789370 0.000000 2.730070 4.032979 14.479549 5.673555 4.494355 13.124515 12.207873 12.715775 10.346530 10.841125 11.402000 15.462903 15.033462 8.991544 7.906841 6.611328 2.184878 1.103931 3.619201 12.653176 13.512202 10.248765 11.271633 15.310413 15.550993 16.458097 16.120451 14.913972 14.666792 8.951876 8.111001 6.615597 2.552333 3.106100 1.790736 1.796918 0.000000 2.300364 3.245350 10.623497 2.125203 1.030623 9.230728 8.474447 8.674655 6.345628 7.076869 7.309172 11.506645 11.352041 4.905637 3.985518 2.543278 3.787536 4.541962 2.073402 9.102662 9.428937 6.699106 7.116786 11.436903 11.433777 12.544159 12.425179 11.203129 11.207749 4.750772 4.536748 2.317373 4.216928 4.262740 5.600677 4.559165 4.483540 0.000000 1.8110847 0.0753949 0.0730677 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= 211 211 211 211 211 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 8375 LenP2D= 26632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.21D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -858.029582045527 -857.943566832234 0.086015213294 -858.283747229192 -0.340180396958 -858.287427982863 -0.003680753672 -858.372317768835 -0.084889785971 -858.415775134303 -0.043457365468 -858.417632365611 -0.001857231307 -858.418110022586 -0.000477656975 -858.418149343739 -0.000039321153 -858.418218179083 -0.000068835344 -858.418216708250 0.000001470833 -858.418218621453 -0.000001913204 -858.418218615505 0.000000005948 -858.418218653239 -0.000000037733 -858.418218656276 -0.000000003038 -858.418218656499 -0.000000000223 -858.418218656579 -0.000000000080 -858.418218656571 0.000000000008 -858.418218657 18 8.549101610397e+02 -4.506146751994e+03 1.540383238566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01970005e+00 8.87389549e-01 -1.76530456e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001037539 0.016837233 -0.002104724 0.010828999 -0.065643341 0.004191957 0.003849636 -0.011987651 -0.018781314 -0.006733537 -0.005936003 0.000536390 -0.004505804 -0.014568152 -0.000479828 0.017786617 -0.000021261 0.008922754 -0.000454481 -0.006361283 0.001652657 0.005539094 0.002639937 -0.003017285 -0.013881101 0.008845226 -0.001170134 -0.002995540 -0.008222157 0.001095992 0.001058887 0.005361763 -0.000166358 0.000643822 0.007763122 0.013356999 0.000099018 0.006924597 0.013725624 0.028382876 0.008477135 0.000630523 -0.036297526 -0.002198990 -0.000123861 0.025916760 -0.009823104 0.002347601 -0.003608538 0.006968327 -0.007836987 -0.000824004 -0.007182074 0.009542274 0.002425541 0.069227608 -0.004288027 -0.000594883 -0.002479572 0.001345177 0.001193588 0.002233055 -0.001699811 -0.001867198 -0.001313015 0.001867759 -0.001470779 0.003838058 -0.001873365 0.002138471 -0.001902272 -0.000663666 -0.002739482 -0.002491073 -0.005889716 -0.000203787 -0.001383857 0.000991633 0.000899971 0.001429644 -0.000559576 -0.002518888 -0.002217426 -0.006052201 0.002415369 -0.000880490 -0.001220542 -0.003754914 0.003849037 -0.002839384 -0.000441391 -0.000380559 -0.000602265 -0.004773998 0.005805395 -0.000459707 -0.004809192 -0.006899721 0.000957053 -0.003013787 -0.000883883 0.000838393 -0.005927329 -0.001763191 -0.001136251 0.000845606 -0.001395059 -0.001517038 -0.000918585 0.005485863 0.000624527 -0.002727049 0.000248134 -0.000145274 0.069227608 0.011615948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -858.435859667888 -858.435963094071 -0.000103426183 -858.435959713856 0.000003380215 -858.435980671275 -0.000020957419 -858.435980798007 -0.000000126732 -858.435980848371 -0.000000050365 -858.435980897493 -0.000000049122 -858.435980934924 -0.000000037431 -858.435980935833 -0.000000000909 -858.435980936072 -0.000000000239 -858.435980936078 -0.000000000006 -858.435980936 11 8.542488061556e+02 -4.474581533714e+03 1.524985999969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790898 -18.739942 -14.057852 -14.032334 -14.031691 -10.037095 -9.950158 -9.948406 -9.937999 -9.937656 -9.934401 -9.906439 -9.905626 -9.904125 -9.903387 -9.901747 -9.900682 -9.899440 -9.885274 -1.000427 -0.926750 -0.914693 -0.875518 -0.779664 -0.770978 -0.716935 -0.687714 -0.684061 -0.669556 -0.662256 -0.620576 -0.589487 -0.560694 -0.550207 -0.539733 -0.524035 -0.496689 -0.485313 -0.477491 -0.461420 -0.443314 -0.422485 -0.416310 -0.413042 -0.404300 -0.403046 -0.394415 -0.379893 -0.377406 -0.372740 -0.367710 -0.364617 -0.360362 -0.347691 -0.342001 -0.333488 -0.332649 -0.323610 -0.319316 -0.314654 -0.291548 -0.289922 -0.281599 -0.244454 -0.240549 -0.227991 -0.225102 -0.219618 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0.982557 0.989469 1.006108 1.023964 1.035107 1.046953 1.049750 1.053405 1.083499 1.091472 1.093652 1.095936 1.114601 1.120367 1.123141 1.141475 1.142682 1.177968 1.237405 1.258586 1.280353 1.304949 1.323319 1.362531 1.384943 1.449538 1.468770 1.516152 1.561023 1.664184 1.717348 22.287851 22.359177 22.470326 22.493388 22.518101 22.546257 22.561835 22.578304 22.614295 22.620409 22.669533 22.755683 22.757818 22.795770 31.432226 31.524853 31.543673 41.519661 41.540099 29.116574 29.117466 22.045157 22.047411 22.047406 15.959371 15.957176 15.960008 15.957825 15.957863 15.954597 15.954952 15.954447 15.954513 15.954434 15.954374 15.954480 15.954669 15.956901 2.378283 2.287121 2.649324 1.831113 1.893221 1.590007 1.600825 1.581293 1.481105 1.651921 1.559628 1.613167 1.703187 1.663676 1.409549 1.543026 1.625964 1.420338 1.168366 1.393605 1.621761 1.350882 1.003754 1.404551 1.375716 1.360450 1.178813 1.548505 1.983214 1.206508 0.995736 1.333610 1.526683 1.414826 1.179414 1.355337 1.003173 1.428046 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3.006104 2.789816 2.804982 2.628297 2.930710 2.888102 2.991509 2.926794 2.943167 2.811901 2.853697 2.875713 2.799374 2.660340 2.654618 2.514551 2.816795 2.806223 2.594134 2.551975 2.898602 2.574200 2.788118 2.688967 2.711339 2.672727 2.922406 2.814493 2.862146 2.866916 2.964990 2.681976 2.806210 2.764336 3.509037 2.910664 3.150834 3.842846 3.866193 5.107075 5.196786 57.412035 57.396260 57.407119 57.406494 57.391229 57.410409 57.394487 57.406454 57.397538 57.380636 57.394674 57.401012 57.395034 57.380310 80.092557 80.048048 80.069478 105.846919 105.846217 8.542488061556D+02 PT3181.200S 2018-03-19T17:56:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.303038 -0.202091 -0.169673 0.040654 -0.403757 0.466948 -0.370385 -0.367065 0.493663 -0.425239 -0.444135 -0.643616 -0.645456 -0.327533 -0.204135 -0.314656 -0.257842 -0.684635 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22.75782 22.79577 31.43223 31.52485 31.54367 41.51966 41.54010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79090 -18.73994 -14.05785 -14.03233 -14.03169 -10.03709 -9.95016 -9.94841 -9.93800 -9.93766 -9.93440 -9.90644 -9.90563 -9.90413 -9.90339 -9.90175 -9.90068 -9.89944 -9.88527 -1.00043 -0.92675 -0.91469 -0.87552 -0.77966 -0.77098 -0.71693 -0.68771 -0.68406 -0.66956 -0.66226 -0.62058 -0.58949 -0.56069 -0.55021 -0.53973 -0.52404 -0.49669 -0.48531 -0.47749 -0.46142 -0.44331 -0.42248 -0.41631 -0.41304 -0.40430 -0.40305 -0.39441 -0.37989 -0.37741 -0.37274 -0.36771 -0.36462 -0.36036 -0.34769 -0.34200 -0.33349 -0.33265 -0.32361 -0.31932 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13238 0.85935 0.94743 0.89349 0.96784 1.17332 1.27778 0.17985 0.40001 0.48475 1.13254 0.85917 0.97799 0.84325 1.28712 1.03175 1.06079 0.43476 0.23240 0.38374 1.15907 0.83123 0.80797 0.70090 0.94234 0.94971 1.20309 0.07713 0.06584 0.41163 1.15995 0.83008 0.90603 0.78133 0.83073 1.12426 0.89303 -0.05813 0.23759 0.27306 1.15916 0.83114 0.83355 0.70561 0.92309 0.99195 1.18527 0.10523 0.19868 0.44963 1.17442 0.81409 0.76669 0.32481 0.83768 0.93002 0.79661 -0.08836 -0.13182 0.17252 1.17432 0.81406 0.74541 0.54173 0.91137 0.91476 0.80784 0.01959 0.15172 0.27538 1.17431 0.81409 0.74390 0.54454 0.93150 0.89482 0.81111 0.08476 0.09659 0.27077 1.17432 0.81399 0.75404 0.40417 0.90781 0.90316 0.80677 -0.12910 -0.34957 0.17563 1.17438 0.81396 0.74977 0.57929 0.93149 0.91600 0.76156 0.14069 0.11450 0.22778 1.17440 0.81398 0.75110 0.57303 0.92306 0.91975 0.76167 0.10680 0.15849 0.24704 1.17426 0.81439 0.73357 0.70579 0.85575 0.88081 0.94939 0.16084 0.15756 0.21327 1.17426 0.81439 0.73355 0.70611 0.94197 0.80269 0.94145 0.22238 0.10193 0.20791 1.17441 0.81397 0.75567 0.53911 0.92086 0.91843 0.76048 0.02674 0.16484 0.26245 1.17436 0.81408 0.75395 0.50106 0.90376 0.92991 0.78630 0.02602 0.09882 0.22046 1.17440 0.81414 0.77076 0.47074 0.90147 0.89696 0.79798 0.03234 0.18642 0.23936 1.17445 0.81422 0.75097 0.59916 0.70307 0.94398 0.92528 0.06706 0.16821 0.11086 1.17423 0.81441 0.72820 0.67188 0.91951 0.93249 0.86508 0.20975 0.22466 0.12100 1.17450 0.81442 0.80298 0.11614 0.82890 0.84976 0.79242 0.07399 0.07863 0.14931 0.51795 0.24476 0.51805 0.24535 0.51736 0.25668 0.51653 0.26132 0.51057 0.25338 0.51065 0.25300 0.51326 0.26857 0.51326 0.26877 0.51068 0.25208 0.51066 0.25231 0.51639 0.27060 0.51315 0.23918 0.51325 0.28683 0.51648 0.26535 0.51028 0.25324 0.50725 0.27956 0.50777 0.23953 0.50893 0.26867 0.48822 0.20909 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.316197 -0.243516 -0.148913 0.022061 -0.383310 0.403342 -0.356166 -0.366385 0.538787 -0.409430 -0.429301 -0.645613 -0.646635 -0.336962 -0.208722 -0.284558 -0.257257 -0.661207 0.318932 0.237299 0.236597 0.225963 0.222153 0.236042 0.236349 0.218173 0.217973 0.237243 0.237035 0.213010 0.247672 0.199916 0.218170 0.236475 0.213189 0.252703 0.222403 0.302690 0.00000 2.13498374e+00 1.11886363e+00 -1.26093192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4266 2.8439 -0.3205 6.1350 -58.6483 -107.7349 -117.5841 -17.1782 4.2077 -3.9296 36.0074 -13.0791 -22.9283 -17.1782 4.2077 -3.9296 145.8486 -3.7654 21.4903 49.0651 17.0933 11.5345 -15.2401 -7.7001 2.0526 -13.7888 -12713.4497 -715.9040 -283.7582 -227.5949 95.2884 10.2226 65.3553 -47.8632 85.2737 -2994.6614 -2997.5749 -169.4657 -17.8336 -2.5293 27.0786 0 -858.4359809 7.943E-9 3.533E-5 26.7706345,-9.7240014,-17.0466331,-12.7716079,3.1283563,-2.9215523 C01 [X(C14H19N3O2)] 2.1349837 1.1188636 -0.1260932 @ 0.000033965 -0.000038489 0.000055630 -0.000001850 -0.000010838 0.000004035 -0.000019462 -0.000024171 0.000038334 0.000093456 -0.000108570 0.000036196 -0.000126381 0.000107408 -0.000024340 0.000068567 -0.000037364 0.000009882 -0.000011623 -0.000004752 0.000024749 -0.000051957 0.000075816 -0.000008266 -0.000053918 -0.000012935 -0.000004222 0.000009307 0.000021460 0.000006393 0.000049524 0.000001848 -0.000019852 0.000071750 0.000033618 -0.000048807 0.000016915 -0.000070041 -0.000056901 0.000010073 0.000022344 -0.000000331 -0.000007213 -0.000068798 0.000027496 -0.000060056 0.000063912 -0.000090935 -0.000050848 0.000003259 -0.000037865 -0.000000042 0.000007294 -0.000078619 0.000005024 0.000026617 -0.000002801 0.000028087 -0.000012522 -0.000010240 -0.000012961 -0.000013299 -0.000029802 -0.000012469 -0.000007375 0.000009296 -0.000008109 0.000005706 -0.000007858 0.000000343 -0.000000118 0.000009742 -0.000006635 0.000001782 -0.000001663 -0.000019045 0.000012252 0.000020769 -0.000017576 0.000011308 0.000014137 -0.000006000 0.000020292 0.000018714 -0.000026471 0.000006082 0.000035773 0.000004137 0.000014468 0.000011287 0.000013292 0.000005438 0.000004215 0.000015822 -0.000011089 0.000019208 0.000015944 -0.000002191 -0.000000284 0.000017907 -0.000003138 0.000017017 0.000005736 0.000004798 0.000023896 0.000010807 -0.000004776 0.000023400 0.000005689 0.000006235 0.000016243 0.000016270 -0.000021471 -0.000003626 242.1686999999999 AuxInfo=1/0/N:18,12,13,17,15,14,10,11,7,8,16,9,6,19,4,5,3,2,1/E:(2,3)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:38OO1NN2NC3C3C3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;;s7s9;s8s9;s3;s3;s9;s14;s4s15;s1;s17;s1s2s5;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000276038 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:18,12,13,17,15,14,10,11,7,8,16,9,6,19,4,5,3,2,1/E:(2,3)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:38OO1NN2NC3C3C3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;;s7s9;s8s9;s3;s3;s9;s14;s4s15;s1;s17;s1s2s5;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20367.inp" -scrdir="/scratch/" chk=000276038-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 000276038 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000042 0.059080 0.019403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.199074e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.9107682139 228 532 228 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:18,12,13,17,15,14,10,11,7,8,16,9,6,19,4,5,3,2,1/E:(2,3)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:38OO1NN2NC3C3C3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;;s7s9;s8s9;s3;s3;s9;s14;s4s15;s1;s17;s1s2s5;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367982 0.000000 12.599467 11.601055 0.000000 3.570327 2.879636 9.062074 0.000000 2.248327 2.376756 10.352671 1.386116 0.000000 11.225407 10.298699 1.396380 7.703292 8.977372 0.000000 10.317801 9.180367 2.467842 6.750436 8.088438 1.435650 0.000000 10.806051 10.175438 2.467428 7.413338 8.575987 1.432571 2.449933 0.000000 8.396071 7.697592 4.292862 4.947850 6.152105 2.896488 2.472185 2.478064 0.000000 8.923612 7.854340 3.747236 5.359749 6.690639 2.470096 1.400498 2.818465 1.427952 0.000000 9.475589 8.984684 3.745017 6.162973 7.263611 2.464084 2.808668 1.402849 1.426157 2.429248 0.000000 13.584617 12.759314 1.468496 10.108798 11.339911 2.481651 3.809786 2.878599 5.188572 4.951519 4.281439 0.000000 13.186216 11.952032 1.468942 9.616225 10.963242 2.484073 2.879900 3.810070 5.186673 4.280319 4.947741 2.541079 0.000000 7.008626 6.516688 5.751983 3.673086 4.781035 4.355647 3.826782 3.797452 1.459859 2.546508 2.494475 6.602629 6.621252 0.000000 5.895461 5.181952 6.705684 2.402911 3.647621 5.330063 4.490186 5.015851 2.545403 3.091554 3.803680 7.711848 7.369284 1.379226 0.000000 4.536579 4.196028 8.106827 1.327060 2.302297 6.720012 5.931179 6.273998 3.863049 4.533948 4.965331 9.050786 8.808933 2.478865 1.443629 0.000000 1.488452 2.788037 13.904199 4.843144 3.626218 12.546171 11.567564 12.198460 9.760478 10.187962 10.889721 14.940831 14.412203 8.406148 7.229443 5.927371 0.000000 2.491361 3.346197 14.392119 5.464893 4.345356 13.049803 12.050085 12.736014 10.307972 10.690025 11.448083 15.444725 14.864024 8.985254 7.802350 6.553068 1.531750 0.000000 1.416213 1.248086 11.462095 2.413510 1.392017 10.110847 9.117207 9.816708 7.357989 7.739345 8.541957 12.522175 11.962289 6.047634 4.814893 3.589880 2.450697 3.208617 0.000000 10.803018 9.457453 2.720700 7.242468 8.615499 2.198850 1.093615 3.450443 3.449277 2.151438 3.902040 4.183144 2.528664 4.696146 5.141917 6.578281 11.975540 12.424245 9.533155 0.000000 11.619650 11.124012 2.725346 8.315743 9.415575 2.198480 3.452298 1.093455 3.454401 3.911625 2.155620 2.532957 4.188195 4.649997 5.943017 7.119515 13.041024 13.586580 10.697565 4.374059 0.000000 8.355431 7.066954 4.616255 4.797225 6.174027 3.450629 2.150337 3.914097 2.188677 1.095802 3.431285 5.916319 4.890663 2.793620 2.812168 4.209711 9.536352 10.014554 7.090552 2.447654 5.007354 0.000000 9.366149 9.153236 4.622910 6.278093 7.226799 3.450423 3.906439 2.158246 2.179609 3.427962 1.097796 4.903532 5.920410 2.695027 4.074039 4.991672 10.822000 11.402448 8.569349 4.999836 2.460684 4.346780 0.000000 13.558499 12.843599 2.143892 10.141424 11.327714 2.819928 4.177018 2.873265 5.233466 5.176897 4.204114 1.109152 3.280334 6.582269 7.751216 9.036826 14.935768 15.366863 12.545041 4.672582 2.335586 6.181188 4.688573 0.000000 13.553981 12.843582 2.142890 10.141078 11.326452 2.817551 4.177793 2.865862 5.229936 5.176400 4.197523 1.108971 3.288391 6.578715 7.750147 9.035038 14.936796 15.535071 12.543672 4.676141 2.324591 6.182055 4.680322 1.793367 0.000000 14.590037 13.679300 2.108812 11.084859 12.342313 3.387116 4.576579 3.963691 6.205014 5.829364 5.365171 1.101217 2.576051 7.639031 8.700367 10.065394 15.926026 16.416580 13.494856 4.733759 3.621000 6.724004 6.004737 1.787340 1.786669 0.000000 14.279698 13.052542 2.108712 10.710398 12.053018 3.388346 3.964819 4.576074 6.203498 5.364354 5.826363 2.575505 1.101236 7.652389 8.447228 9.883434 15.511451 15.960011 13.061270 3.616949 4.738296 5.991886 6.730286 3.346051 3.352269 2.133712 0.000000 12.957934 11.634979 2.143730 9.404298 10.763026 2.821538 2.868283 4.179337 5.228175 4.196091 5.172605 3.288461 1.108837 6.607493 7.239643 8.674076 14.145927 14.671267 11.705637 2.321469 4.682045 4.666485 6.184871 4.166826 3.771656 3.352568 1.786049 0.000000 12.966222 11.642285 2.144538 9.409098 10.767731 2.823826 2.876197 4.178160 5.231772 4.202916 5.173007 3.280131 1.108884 6.610948 7.243860 8.678120 14.149553 14.498233 11.712118 2.334229 4.677532 4.675321 6.183705 3.750378 4.166592 3.345939 1.786709 1.793457 0.000000 6.991574 6.872959 6.276767 3.996807 4.861403 4.905694 4.644664 4.048375 2.172489 3.490853 2.646455 6.926436 7.305300 1.101869 2.123930 2.677575 8.447809 9.054825 6.217994 5.601988 4.700103 3.872548 2.374775 6.803474 6.797509 8.005524 8.283316 7.363696 7.366214 0.000000 6.151587 5.007624 6.599758 2.589906 3.968039 5.291413 4.211796 5.274149 2.849302 2.853506 4.253460 7.757132 7.052407 2.165481 1.096480 2.157136 7.360923 7.884726 4.910479 4.653151 6.293348 2.207334 4.752755 7.886330 7.887571 8.672037 8.150956 6.836517 6.841559 3.115722 0.000000 4.577234 4.792005 8.460404 2.137553 2.548015 7.064381 6.471497 6.401528 4.169878 5.112575 5.019216 9.258583 9.310050 2.710135 2.191029 1.111014 6.048291 6.707748 3.939259 7.237661 7.121436 4.988369 4.800291 9.167252 9.163327 10.314872 10.353552 9.241469 9.245026 2.433750 3.131261 0.000000 2.050396 3.783781 14.610580 5.580331 4.277293 13.237953 12.320361 12.807698 10.408300 10.929850 11.468395 15.593790 15.182311 9.014680 7.913279 6.552561 1.102187 2.197389 3.286462 12.780339 13.604320 10.335502 11.317698 15.582046 15.528449 16.600781 16.277228 14.912032 14.971502 8.950427 8.142061 6.523903 0.000000 2.117103 2.464967 13.890369 4.924970 3.885938 12.559546 11.505119 12.315647 9.852726 10.152830 11.052108 14.990374 14.308063 8.562333 7.313983 6.114846 1.104497 2.187449 2.565743 11.832758 13.205071 9.423547 11.074254 15.061618 14.989817 15.943751 15.408219 13.966141 14.049257 8.718818 7.308098 6.392565 1.808045 0.000000 3.443789 4.148496 15.422138 6.494119 5.391960 14.088879 13.056891 13.807207 11.368080 11.706429 12.527841 16.498761 15.853667 10.057622 8.851555 7.619059 2.171633 1.106188 4.181672 13.391878 14.669664 10.994201 12.496479 16.436428 16.595063 17.460227 16.950853 15.634962 15.472245 10.145519 8.885295 7.792567 2.538857 2.548585 0.000000 2.797693 2.864036 13.797556 5.071414 4.160192 12.484852 11.429319 12.264480 9.831604 10.101813 11.027053 14.899273 14.194889 8.581207 7.350297 6.219201 2.179771 1.102914 3.012267 11.739670 13.154333 9.372494 11.069914 14.827930 15.055440 15.840357 15.287439 14.009923 13.771482 8.762053 7.317147 6.525099 3.108695 2.510585 1.789371 0.000000 2.730069 4.032979 14.479549 5.673554 4.494354 13.124515 12.207872 12.715775 10.346530 10.841125 11.401999 15.462902 15.033461 8.991545 7.906840 6.611327 2.184879 1.103930 3.619201 12.653176 13.512201 10.248765 11.271633 15.310413 15.550993 16.458097 16.120451 14.913972 14.666792 8.951875 8.111000 6.615597 2.552332 3.106100 1.790736 1.796918 0.000000 2.300365 3.245350 10.623497 2.125202 1.030623 9.230727 8.474446 8.674654 6.345627 7.076868 7.309172 11.506644 11.352040 4.905637 3.985518 2.543277 3.787536 4.541962 2.073403 9.102662 9.428936 6.699106 7.116785 11.436903 11.433777 12.544159 12.425179 11.203128 11.207749 4.750772 4.536748 2.317373 4.216928 4.262740 5.600678 4.559165 4.483541 0.000000 C14H19N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:18,12,13,17,15,14,10,11,7,8,16,9,6,19,4,5,3,2,1/E:(2,3)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:38OO1NN2NC3C3C3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;;s7s9;s8s9;s3;s3;s9;s14;s4s15;s1;s17;s1s2s5;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8110848 0.0753949 0.0730677 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= 11628 NPrTT= 59109 LenC2= 8375 LenP2D= 26632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.21D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -858.051906382123 -857.903899234336 0.148007147787 -858.285075491238 -0.381176256903 -858.317047259487 -0.031971768248 -858.419657241518 -0.102609982031 -858.433097810873 -0.013440569355 -858.435526073120 -0.002428262247 -858.435997782896 -0.000471709776 -858.436048164407 -0.000050381511 -858.436055913419 -0.000007749012 -858.436022113036 0.000033800383 -858.436022039999 0.000000073037 -858.436022295653 -0.000000255654 -858.436022354401 -0.000000058748 -858.436022385376 -0.000000030975 -858.436022387305 -0.000000001928 -858.436022387417 -0.000000000113 -858.436022387471 -0.000000000053 -858.436022387466 0.000000000004 -858.436022387 19 8.542484455787e+02 -4.474580731017e+03 1.524985494837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790413. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.73D+03 4.97D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 9.58D+02 6.41D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 2.78D+00 1.93D-01. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.08D-03 3.82D-03. 74 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 8.74D-08 3.14D-05. 9 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 8.41D-12 3.17D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.24D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 563.292 1.876 168.990 -7.448 -2.523 94.700 1081.407 42.927 352.963 -26.844 -9.579 141.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1961S 2018-03-19T18:04:44.000+01:00 -18.79090 -18.73994 -14.05785 -14.03235 -14.03169 -10.03709 -9.95016 -9.94841 -9.93800 -9.93766 -9.93440 -9.90644 -9.90564 -9.90414 -9.90341 -9.90176 -9.90070 -9.89944 -9.88527 -1.00043 -0.92675 -0.91469 -0.87553 -0.77966 -0.77099 -0.71694 -0.68772 -0.68407 -0.66956 -0.66226 -0.62058 -0.58949 -0.56069 -0.55021 -0.53973 -0.52404 -0.49669 -0.48532 -0.47750 -0.46142 -0.44332 -0.42249 -0.41631 -0.41304 -0.40430 -0.40305 -0.39442 -0.37989 -0.37741 -0.37274 -0.36771 -0.36462 -0.36037 -0.34770 -0.34200 -0.33351 -0.33265 -0.32361 -0.31932 -0.31466 -0.29156 -0.28992 -0.28160 -0.24446 -0.24055 -0.22799 -0.22511 -0.21962 -0.19745 -0.15745 -0.07817 -0.03496 -0.01264 0.01232 0.03870 0.05338 0.06229 0.06625 0.07489 0.08780 0.09269 0.10357 0.10573 0.11310 0.11675 0.12060 0.12612 0.12901 0.13415 0.13528 0.14319 0.14908 0.15760 0.16443 0.16816 0.17608 0.17690 0.18820 0.19628 0.20380 0.20816 0.20858 0.21562 0.22262 0.23463 0.23920 0.24968 0.26279 0.26308 0.26924 0.27345 0.28455 0.28948 0.29210 0.29594 0.30735 0.31065 0.31603 0.31881 0.31912 0.32742 0.32975 0.33943 0.34296 0.34378 0.35537 0.35964 0.36473 0.36705 0.37332 0.37605 0.38476 0.40363 0.41396 0.41565 0.41836 0.42324 0.43388 0.43816 0.44403 0.45331 0.45450 0.46658 0.47888 0.47962 0.50446 0.51340 0.52591 0.55750 0.56965 0.56983 0.57865 0.59381 0.59668 0.59942 0.61322 0.64589 0.66010 0.66117 0.67355 0.73016 0.74014 0.74565 0.74860 0.76099 0.77095 0.78433 0.81370 0.83019 0.84418 0.85514 0.86462 0.90359 0.91348 0.91986 0.93125 0.93900 0.96559 0.98254 0.98939 1.00609 1.02397 1.03511 1.04694 1.04975 1.05340 1.08350 1.09147 1.09368 1.09594 1.11460 1.12036 1.12313 1.14141 1.14266 1.17797 1.23739 1.25857 1.28035 1.30493 1.32331 1.36252 1.38494 1.44953 1.46876 1.51614 1.56106 1.66418 1.71734 22.28784 22.35918 22.47032 22.49339 22.51810 22.54625 22.56183 22.57829 22.61429 22.62041 22.66952 22.75567 22.75781 22.79576 31.43223 31.52485 31.54366 41.51966 41.54010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.316202 -0.243501 -0.149096 0.022089 -0.383310 0.403578 -0.356132 -0.366369 0.538573 -0.409420 -0.429274 -0.645567 -0.646625 -0.336913 -0.208735 -0.284575 -0.257272 -0.661212 0.318903 0.237279 0.236596 0.225986 0.222150 0.236027 0.236339 0.218175 0.217974 0.237240 0.237046 0.212999 0.247667 0.199929 0.218172 0.236488 0.213193 0.252703 0.222407 0.302692 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.316202 -0.243501 -0.149096 0.022089 -0.080617 0.403578 -0.118853 -0.129774 0.538573 -0.183434 -0.207124 0.044974 0.045634 -0.123914 0.038932 -0.084646 0.197387 0.027090 0.318903 0.00000 -2.12250595e+00 -1.13261720e+00 1.97839985e-01 5.63292430e+02 1.87562859e+00 1.68989914e+02 -7.44819618e+00 -2.52326183e+00 9.47000621e+01 -0.0012 -0.0009 0.0017 0.8226 5.6532 14.2837 21.8252 28.7355 36.8151 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8139 28.7187 36.7236 47.5719 69.4261 75.1259 86.7148 104.7480 108.4363 139.0234 153.6637 175.2077 192.7204 197.9639 209.7962 225.5846 274.8986 283.5530 313.9042 337.6141 348.3813 394.9436 407.3710 428.0560 429.4756 467.4441 482.4722 526.1453 557.5788 592.3657 632.3316 637.4532 665.7694 684.2198 718.7708 738.5100 802.9567 803.7421 819.4748 830.8518 854.4254 873.2033 917.1587 943.2501 946.6584 953.3065 957.8242 987.7702 995.6446 1017.3326 1057.2450 1092.7282 1095.1905 1107.2974 1110.4270 1130.1581 1149.4525 1164.3885 1167.1612 1193.1823 1209.2149 1244.2579 1259.8315 1270.9469 1282.8829 1290.3780 1322.6622 1341.5003 1359.0019 1367.4649 1383.3004 1389.6782 1430.3742 1449.6594 1455.9345 1460.1317 1462.8192 1464.0336 1476.3727 1484.1154 1492.5842 1502.7458 1506.8157 1525.2877 1550.6037 1564.8075 1620.3624 1641.4557 1691.4510 2941.8219 2949.4202 2957.7448 2990.6059 3007.7135 3011.6389 3025.5067 3070.8059 3085.4964 3089.4597 3098.7920 3107.8519 3115.0541 3115.7555 3132.7573 3138.2501 3162.5187 3167.1367 3403.6240 4.2147 3.8426 4.2448 4.1682 3.6380 2.4404 4.4690 3.9659 1.9108 2.4011 2.6891 5.3549 2.1833 1.1806 2.3442 1.7130 2.7932 2.8885 3.3751 3.3732 4.4812 3.9539 3.7338 4.1886 3.3416 3.5784 3.5151 2.1872 4.1482 4.4582 1.1824 6.7714 4.3887 11.7101 4.6947 3.2212 1.1974 1.2893 1.6870 4.4448 3.9388 1.8087 1.5018 3.1236 1.4006 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