Gaussian 09 GINC-KIMIK2020 CBGUSER 000266872 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 254.22069999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,13,15,14,16,11,12,7,9,8,10,3,2,6,4,5,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:40NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s4;s5;s4;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s17s18;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19449.inp" -scrdir="/scratch/" chk=000266872.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266872 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 2 4 5 3 22 23 6 24 25 7 9 8 10 11 12 13 26 14 27 15 28 16 29 17 30 18 31 19 32 20 33 19 34 20 35 21 36 21 37 38 39 40 1.49 1.4288 1.4521 1.5417 1.1141 1.1138 1.5023 1.1102 1.1097 1.4155 1.4105 1.4064 1.4063 1.4034 1.4036 1.3918 1.0886 1.396 1.089 1.3964 1.0866 1.3962 1.089 1.3974 1.0879 1.3972 1.0882 1.4004 1.09 1.3988 1.0896 1.3962 1.0898 1.3988 1.0896 1.3985 1.0889 1.3986 1.0889 1.0858 1.0878 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 4 1 1 1 3 3 22 2 2 2 6 6 24 1 1 7 1 1 8 3 3 11 4 4 13 5 5 14 4 4 15 5 5 16 6 6 17 6 6 18 7 7 19 8 8 20 9 9 19 10 10 20 11 11 21 12 12 21 13 13 15 14 14 16 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 5 3 22 23 22 23 23 6 24 25 24 25 25 7 9 9 8 10 10 11 12 12 13 26 26 14 27 27 15 28 28 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 19 34 34 20 35 35 21 36 36 21 37 37 15 38 38 16 39 39 18 40 40 119.3191 113.3643 118.508 113.4953 107.882 108.6348 109.8423 110.5143 106.1785 110.2859 109.8892 110.2429 110.7539 110.8708 104.6691 118.9 121.6403 119.2382 122.0579 117.5648 120.3772 120.2361 120.1857 119.5762 119.9314 120.2943 119.7643 119.4496 120.2528 120.2956 119.8398 120.9653 119.1916 119.3941 120.077 120.5231 120.0827 120.0793 119.8378 120.0864 120.0255 119.888 120.7791 119.5114 119.7092 120.4175 119.658 119.9242 120.8737 119.3105 119.8156 120.4683 119.6331 119.898 120.2416 119.8231 119.9353 120.2395 119.8284 119.9321 119.3361 120.239 120.4244 119.8922 120.0587 120.049 119.7735 120.1147 120.1118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4 4 4 5 5 5 2 2 5 5 2 2 4 4 1 1 1 22 22 22 23 23 23 2 2 24 24 25 25 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 3 3 12 12 3 3 11 11 4 4 26 26 5 5 27 27 4 4 28 28 5 5 29 29 6 6 30 30 6 6 31 31 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 2 2 2 4 4 4 4 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 22 23 3 22 23 7 9 7 9 8 10 8 10 6 24 25 6 24 25 6 24 25 11 12 11 12 11 12 13 26 13 26 15 28 15 28 14 27 14 27 16 29 16 29 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 15 38 15 38 16 39 16 39 13 38 13 38 14 39 14 39 18 40 18 40 17 40 17 40 -76.9001 161.1509 46.4569 70.1251 -51.8238 -166.5178 178.6939 -6.7567 33.3451 -152.1055 -104.3259 75.6302 42.9884 -137.0555 177.237 -60.3868 54.4759 -61.9112 60.465 175.3277 54.9156 177.2917 -67.8455 -91.7376 87.7547 146.3963 -34.1114 30.6549 -149.8527 174.8025 -4.0432 0.12 -178.7257 -174.4569 4.8732 0.0745 179.4046 -179.7796 -0.2918 0.2655 179.7534 -179.9744 0.9015 -0.0175 -179.1416 179.6422 -0.5054 0.1467 179.9992 -179.6361 0.4704 -0.1404 179.9662 -0.001 -179.8218 178.8508 -0.9699 -0.4043 179.79 -179.8919 0.3024 -0.3931 179.7639 -179.7351 0.4219 -0.0944 -179.8092 179.0257 -0.689 -0.0818 179.8924 -179.9346 0.0396 0.069 -179.899 179.9626 -0.0055 -0.3115 179.9338 179.5088 -0.2458 0.295 -179.8405 -179.8998 -0.0353 0.5103 -179.7355 -179.6475 0.1067 -0.0427 -179.9072 179.6713 -0.1932 0.0095 179.9641 -179.9647 -0.0101 -0.0031 -179.9577 179.9649 0.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11918 LenP2D= 38133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.55D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00252 0.00573 0.00746 0.00944 0.01521 0.01690 0.01922 0.01959 0.01990 0.02017 0.02044 0.02070 0.02079 0.02083 0.02090 0.02101 0.02104 0.02107 0.02109 0.02113 0.02115 0.02117 0.02118 0.02120 0.02126 0.02129 0.02133 0.02138 0.02150 0.02168 0.02416 0.02528 0.04204 0.04545 0.05192 0.05469 0.09149 0.09556 0.12704 0.13051 0.15370 0.15926 0.15955 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16018 0.16021 0.16059 0.16099 0.21561 0.21857 0.21934 0.22002 0.22003 0.22022 0.22120 0.22218 0.23281 0.23440 0.23559 0.24263 0.24848 0.25047 0.27951 0.28635 0.32214 0.32353 0.32435 0.32561 0.32745 0.33990 0.34820 0.34834 0.34859 0.34877 0.34907 0.34927 0.34942 0.34963 0.35019 0.35043 0.35074 0.35082 0.35225 0.35326 0.35795 0.37644 0.39850 0.40240 0.41438 0.41599 0.41633 0.42292 0.43458 0.43668 0.45018 0.45243 0.45312 0.45478 0.45749 0.45907 0.46129 0.46152 0.46449 0.46762 0.47773 0.51039 RFO step: Lambda=-1.91605104D-07. 1 2 3 0.00184760 0.00000161 0.00000000 0.00000069 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.79398 2.68757 2.71547 2.95278 2.08576 2.08682 2.87098 2.09060 2.08897 2.69880 2.69668 2.68985 2.68602 2.68221 2.68283 2.66017 2.06747 2.66444 2.06909 2.66771 2.06699 2.66834 2.07002 2.67062 2.07446 2.67000 2.07434 2.67578 2.07165 2.67491 2.07116 2.66855 2.07183 2.67175 2.07119 2.67254 2.07120 2.67303 2.07125 2.06901 2.06960 2.07076 2.09386 2.05242 2.12451 1.98066 1.90661 1.90591 1.88609 1.92161 1.85891 1.94199 1.88261 1.90383 1.93020 1.93252 1.87055 2.10303 2.12127 2.05762 2.10944 2.10341 2.06989 2.11089 2.10543 2.06603 2.10860 2.08652 2.08785 2.10407 2.08245 2.09665 2.10657 2.10482 2.07172 2.10403 2.09184 2.08698 2.11067 2.08367 2.08879 2.11056 2.08177 2.09080 2.11158 2.07718 2.09430 2.10507 2.08294 2.09506 2.11242 2.07706 2.09366 2.10497 2.08318 2.09492 2.09630 2.09296 2.09392 2.09643 2.09308 2.09366 2.06948 2.10665 2.10704 2.07826 2.10256 2.10236 2.08638 2.09827 2.09852 -1.59204 2.58546 0.55881 1.38392 -0.72176 -2.74842 -2.83786 0.24855 0.47638 -2.72039 -2.22908 0.88008 0.74379 -2.43024 -3.12858 -1.00859 1.01756 -1.01135 1.10864 3.13479 1.01240 3.13239 -1.12465 -1.59859 1.49834 2.59260 -0.59365 0.52181 -2.66445 3.10021 -0.01905 0.01183 -3.10744 -3.09021 0.06395 -0.00241 -3.13144 3.11714 -0.01870 0.00737 -3.12847 -3.10598 0.06357 0.00390 -3.10973 3.09794 -0.05566 0.00002 3.12961 -3.09844 0.05528 -0.00038 -3.12984 -0.01018 -3.13448 3.10907 -0.01523 -0.01275 -3.13777 3.12304 -0.00198 -0.00891 -3.14092 3.12036 -0.01166 -0.00997 -3.13493 3.10374 -0.02123 -0.00086 3.13540 -3.13041 0.00584 0.00158 -3.13443 3.13097 -0.00503 -0.00120 -3.13732 3.12293 -0.01318 0.00665 -3.13560 3.13156 -0.01070 0.01070 -3.13638 -3.14056 -0.00445 0.00466 -3.13627 3.12951 -0.01142 0.00204 3.13768 -3.13422 0.00143 -0.00239 -3.13804 3.13361 -0.00203 0.00005 -0.00012 -0.00001 0.00008 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00007 0.00007 0.00000 0.00000 -0.00005 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00008 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00000 -0.00003 0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00004 0.00001 0.00001 -0.00006 0.00009 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00000 -0.00013 -0.00016 0.00003 0.00003 0.00012 0.00012 -0.00002 -0.00007 -0.00002 -0.00007 0.00018 0.00015 0.00031 0.00028 -0.00004 0.00001 0.00005 0.00009 -0.00017 -0.00013 -0.00006 -0.00002 -0.00004 0.00005 -0.00002 0.00007 0.00001 -0.00008 0.00001 -0.00008 0.00018 -0.00037 0.00005 0.00034 -0.00004 -0.00006 -0.00003 -0.00010 -0.00006 0.00014 -0.00004 -0.00020 0.00017 0.00001 0.00001 -0.00013 0.00005 0.00012 -0.00002 0.00003 0.00003 -0.00020 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00006 -0.00001 -0.00016 0.00001 -0.00007 0.00000 0.00014 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00025 -0.00009 -0.00018 0.00018 -0.00021 0.00011 -0.00003 0.00017 -0.00036 -0.00022 -0.00019 0.00030 0.00001 0.00048 -0.00023 0.00040 -0.00017 0.00018 -0.00030 0.00014 -0.00007 0.00011 -0.00004 0.00014 -0.00022 0.00007 -0.00020 0.00027 -0.00008 0.00005 0.00009 -0.00014 0.00003 -0.00044 0.00041 0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00010 -0.00004 -0.00006 0.00007 -0.00015 0.00008 -0.00013 0.00015 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00006 0.00003 -0.00006 0.00001 0.00005 0.00007 -0.00012 0.00005 -0.00004 0.00000 0.00004 0.00105 0.00091 0.00073 -0.00104 -0.00118 -0.00136 -0.00106 -0.00105 0.00114 0.00114 0.00127 0.00178 -0.00085 -0.00034 -0.00177 -0.00177 -0.00142 -0.00159 -0.00159 -0.00123 -0.00134 -0.00134 -0.00099 0.00130 0.00121 0.00162 0.00153 0.00083 0.00073 0.00007 0.00029 0.00005 0.00027 -0.00011 -0.00032 -0.00011 -0.00032 -0.00003 0.00000 -0.00051 -0.00048 -0.00001 0.00020 0.00048 0.00069 -0.00018 -0.00018 -0.00009 -0.00009 0.00015 0.00016 0.00006 0.00007 0.00004 0.00004 -0.00019 -0.00019 0.00011 -0.00003 0.00008 -0.00006 0.00009 -0.00001 0.00030 0.00020 -0.00004 -0.00009 -0.00027 -0.00031 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00006 -0.00007 -0.00006 -0.00008 0.00033 0.00020 0.00048 0.00035 0.00000 0.00001 0.00009 0.00011 -0.00036 -0.00024 -0.00032 -0.00019 0.00006 0.00015 0.00006 0.00014 -0.00009 -0.00018 -0.00008 -0.00017 2.79415 2.68720 2.71552 2.95312 2.08572 2.08676 2.87096 2.09050 2.08891 2.69894 2.69664 2.68966 2.68619 2.68222 2.68284 2.66004 2.06752 2.66456 2.06907 2.66774 2.06702 2.66814 2.07000 2.67058 2.07446 2.66999 2.07434 2.67584 2.07164 2.67474 2.07117 2.66848 2.07182 2.67188 2.07116 2.67254 2.07118 2.67303 2.07123 2.06898 2.06958 2.07074 2.09388 2.05217 2.12442 1.98048 1.90679 1.90570 1.88619 1.92157 1.85908 1.94163 1.88239 1.90364 1.93049 1.93253 1.87103 2.10280 2.12167 2.05745 2.10962 2.10311 2.07003 2.11082 2.10554 2.06599 2.10874 2.08631 2.08792 2.10387 2.08272 2.09658 2.10662 2.10492 2.07158 2.10406 2.09140 2.08739 2.11071 2.08366 2.08875 2.11057 2.08176 2.09080 2.11155 2.07717 2.09434 2.10517 2.08289 2.09501 2.11249 2.07691 2.09374 2.10484 2.08333 2.09490 2.09631 2.09294 2.09393 2.09646 2.09303 2.09368 2.06942 2.10666 2.10710 2.07833 2.10244 2.10241 2.08634 2.09827 2.09856 -1.59099 2.58638 0.55953 1.38288 -0.72294 -2.74978 -2.83892 0.24750 0.47752 -2.71925 -2.22781 0.88185 0.74294 -2.43058 -3.13035 -1.01035 1.01615 -1.01294 1.10705 3.13356 1.01105 3.13104 -1.12564 -1.59729 1.49955 2.59422 -0.59212 0.52263 -2.66371 3.10028 -0.01876 0.01187 -3.10717 -3.09032 0.06362 -0.00252 -3.13176 3.11712 -0.01869 0.00686 -3.12895 -3.10600 0.06377 0.00438 -3.10904 3.09776 -0.05583 -0.00007 3.12952 -3.09829 0.05545 -0.00033 -3.12977 -0.01014 -3.13444 3.10888 -0.01542 -0.01264 -3.13780 3.12312 -0.00204 -0.00882 -3.14093 3.12066 -0.01146 -0.01001 -3.13502 3.10347 -0.02154 -0.00083 3.13543 -3.13038 0.00588 0.00161 -3.13440 3.13100 -0.00502 -0.00126 -3.13739 3.12287 -0.01326 0.00698 -3.13540 3.13203 -0.01035 0.01069 -3.13636 -3.14047 -0.00434 0.00430 -3.13651 3.12919 -0.01161 0.00210 3.13783 -3.13416 0.00157 -0.00249 -3.13822 3.13353 -0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000021 0.007021 0.001848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.215094e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 2 4 5 3 22 23 6 24 25 7 9 8 10 11 12 13 26 14 27 15 28 16 29 17 30 18 31 19 32 20 33 19 34 20 35 21 36 21 37 38 39 40 1.4785 1.4222 1.437 1.5625 1.1037 1.1043 1.5193 1.1063 1.1054 1.4281 1.427 1.4234 1.4214 1.4194 1.4197 1.4077 1.0941 1.41 1.0949 1.4117 1.0938 1.412 1.0954 1.4132 1.0978 1.4129 1.0977 1.416 1.0963 1.4155 1.096 1.4121 1.0964 1.4138 1.096 1.4142 1.096 1.4145 1.0961 1.0949 1.0952 1.0958 -DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 4 1 1 1 3 3 22 2 2 2 6 6 24 1 1 7 1 1 8 3 3 11 4 4 13 5 5 14 4 4 15 5 5 16 6 6 17 6 6 18 7 7 19 8 8 20 9 9 19 10 10 20 11 11 21 12 12 21 13 13 15 14 14 16 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 5 3 22 23 22 23 23 6 24 25 24 25 25 7 9 9 8 10 10 11 12 12 13 26 26 14 27 27 15 28 28 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 19 34 34 20 35 35 21 36 36 21 37 37 15 38 38 16 39 39 18 40 40 119.9693 117.5948 121.7254 113.4834 109.2409 109.2007 108.0647 110.0999 106.5077 111.2677 107.8655 109.0815 110.5922 110.7252 107.1745 120.4948 121.5398 117.8929 120.8619 120.5166 118.5961 120.945 120.6321 118.375 120.8138 119.549 119.6249 120.5541 119.3156 120.1294 120.6978 120.5976 118.7008 120.5521 119.8536 119.575 120.9325 119.3853 119.6786 120.9262 119.2764 119.7938 120.9846 119.0135 119.9945 120.6115 119.3435 120.0382 121.033 119.0069 119.9579 120.6058 119.3572 120.0301 120.1089 119.9177 119.9727 120.1166 119.9249 119.9578 118.5724 120.7021 120.7247 119.0756 120.468 120.4564 119.5408 120.2218 120.2365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 4 4 4 5 5 5 2 2 5 5 2 2 4 4 1 1 1 22 22 22 23 23 23 2 2 24 24 25 25 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 3 3 12 12 3 3 11 11 4 4 26 26 5 5 27 27 4 4 28 28 5 5 29 29 6 6 30 30 6 6 31 31 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 2 2 2 2 2 4 4 4 4 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 22 23 3 22 23 7 9 7 9 8 10 8 10 6 24 25 6 24 25 6 24 25 11 12 11 12 11 12 13 26 13 26 15 28 15 28 14 27 14 27 16 29 16 29 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 15 38 15 38 16 39 16 39 13 38 13 38 14 39 14 39 18 40 18 40 17 40 17 -91.2172 148.1361 32.0172 79.2926 -41.354 -157.4729 -162.5974 14.2411 27.2947 -155.8669 -127.717 50.4247 42.6158 -139.2425 -179.2541 -57.7877 58.3021 -57.9461 63.5204 179.6102 58.0061 179.4725 -64.4377 -91.5927 85.8485 148.5451 -34.0137 29.8973 -152.6615 177.6291 -1.0916 0.6777 -178.043 -177.056 3.6638 -0.1383 -179.4184 178.5991 -1.0713 0.4224 -179.2479 -177.9598 3.6425 0.2234 -178.1743 177.499 -3.1888 0.0013 179.3135 -177.5278 3.1676 -0.022 -179.3267 -0.5831 -179.5925 178.1366 -0.8727 -0.7306 -179.7811 178.9371 -0.1133 -0.5102 -179.9617 178.7834 -0.6681 -0.5711 -179.6183 177.831 -1.2161 -0.0492 179.6451 -179.3594 0.3349 0.0906 -179.5893 179.3916 -0.2883 -0.069 -179.7551 178.9307 -0.7554 0.381 -179.6567 179.4249 -0.6128 0.6128 -179.7012 -179.9408 -0.2548 0.2671 -179.6952 179.3078 -0.6544 0.1166 179.7759 -179.5774 0.0819 -0.1371 -179.7964 179.5427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:21,19,20,17,18,13,15,14,16,11,12,7,9,8,10,3,2,6,4,5,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:40NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s4;s5;s4;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s17s18;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.489995 0.000000 2.535477 1.541727 0.000000 1.428780 2.519206 3.258309 0.000000 1.452064 2.458579 3.111200 2.475947 0.000000 3.841431 2.497933 1.502253 4.574219 4.469805 0.000000 2.449423 3.810742 4.523305 1.415455 2.897407 5.917303 0.000000 2.500878 3.446671 3.548746 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3.856146 7.011361 6.464185 2.464472 8.367347 7.400116 6.957069 6.369084 2.820613 1.412904 9.450593 8.144610 8.238670 7.215040 2.444084 0.000000 4.289669 5.187222 5.866454 2.868271 5.197024 7.038257 2.457407 5.302228 2.458134 6.398994 7.149087 8.275537 1.415961 6.542263 1.412137 7.462145 8.436258 9.411877 0.000000 4.291025 5.129088 5.553329 5.195110 2.854400 6.720824 5.154640 2.454428 6.524803 2.454698 8.030447 6.759525 6.419718 1.415499 7.562517 1.413828 9.161694 8.067911 7.534648 0.000000 6.565734 5.117037 4.370830 7.383264 7.286317 2.852283 8.791966 8.234731 7.056879 7.359024 2.450011 2.450048 9.729298 9.126942 8.207130 8.340346 1.414245 1.414508 9.487143 9.182427 0.000000 2.116546 1.103736 2.174712 3.361675 2.646650 2.749545 4.489082 3.959363 3.948149 2.630232 3.787022 3.083086 5.733209 4.910480 5.323891 3.919277 4.792890 4.257184 6.099715 4.905766 4.990472 0.000000 2.116457 1.104297 2.201589 2.634395 3.383712 2.782038 3.954942 4.540035 2.618672 3.924709 3.201299 3.744249 4.902408 5.783334 3.911067 5.315244 4.350486 4.765100 4.903952 6.117052 5.020200 1.769283 0.000000 2.762409 2.173955 1.106298 3.794401 2.970984 2.171251 4.975843 3.497403 4.178863 3.541937 3.415475 2.719095 6.138055 4.392927 5.521796 4.420919 4.601378 4.109451 6.386163 4.799624 4.882177 2.502185 3.094016 0.000000 2.785162 2.189264 1.105434 3.188827 3.664232 2.172278 4.525253 4.153829 2.963138 4.612878 2.709227 3.426677 5.392533 5.361397 4.183703 5.719042 4.104800 4.610752 5.270763 6.049208 4.885246 3.085528 2.556884 1.779917 0.000000 2.703381 4.146998 5.153924 2.185791 2.653254 6.551956 1.094057 2.705117 3.441029 3.579562 7.305367 7.357617 2.168224 3.641863 3.909913 4.337513 8.634032 8.678210 3.443053 4.372983 9.252594 4.615245 4.480027 5.198609 5.108222 0.000000 2.711070 3.908621 4.090944 2.811392 2.179699 5.598798 2.833792 1.094914 3.845396 3.438062 6.540291 6.336843 3.850997 2.176387 4.649069 3.915485 7.911311 7.743241 4.666101 3.445587 8.442258 4.478523 4.681620 3.688288 3.934187 2.685172 0.000000 2.741954 2.602823 2.875691 2.195858 4.110784 3.733168 3.448019 4.742922 1.093804 5.184692 3.712881 5.064891 3.910758 6.143170 2.161563 6.489835 5.015181 6.086518 3.436281 6.907905 6.070119 3.661126 2.146931 3.749080 2.287338 4.361712 4.376657 0.000000 2.712530 2.872380 3.965542 3.961526 2.184108 4.762101 4.493954 3.442328 5.079743 1.095406 5.919012 4.784811 5.861575 3.915692 6.319930 2.172686 6.885719 5.936611 6.669617 3.442028 6.896939 2.156089 3.579806 3.801130 4.787428 4.101854 4.348285 5.206454 0.000000 4.636232 3.512045 2.761767 4.873928 5.774709 2.179165 6.275457 6.534090 4.099292 6.469847 1.097760 3.434514 6.910167 7.758055 5.033234 7.700027 2.176832 3.918319 6.397014 8.285806 3.442193 4.153197 3.126268 3.735901 2.497867 7.018056 6.360246 3.013994 6.274626 0.000000 4.536728 3.411682 2.753596 5.780369 4.644755 2.178221 6.998700 5.491660 6.118331 4.449257 3.433662 1.097694 8.234611 6.075839 7.509258 5.146244 3.918394 2.177725 8.475613 5.928999 3.442984 2.936634 4.059116 2.517182 3.750477 7.112492 5.979977 5.495691 4.211008 4.342313 0.000000 4.635885 5.919532 6.804304 3.450987 5.000343 8.153918 2.163424 4.852668 3.913503 6.037642 8.578246 9.202096 1.096269 5.771687 3.429334 6.804019 9.914302 10.459837 2.181460 6.696141 10.784970 6.615267 5.910108 7.055208 6.423371 2.480278 4.372126 5.006991 6.465781 8.004833 9.154030 0.000000 4.654285 5.735539 5.872140 5.103060 3.448159 7.242850 4.853333 2.168825 6.290234 3.916662 8.416747 7.587458 5.848634 1.096011 7.086715 3.435209 9.686733 8.973470 6.908886 2.181301 9.938443 5.919058 6.683635 5.111723 5.985336 4.209055 2.496670 6.792572 5.011685 8.452710 6.912409 6.029287 0.000000 4.650394 4.953339 5.296920 3.452081 5.896978 6.126455 3.912539 6.223816 2.167005 7.093979 5.837427 7.495611 3.429850 7.601724 1.096363 8.330200 6.996680 8.432785 2.177702 8.563006 8.219149 5.975153 4.399532 6.073214 4.531188 5.006210 5.581669 2.468642 7.198188 4.901195 7.960717 4.343287 8.052965 0.000000 4.650458 5.071842 5.761360 5.817804 3.447943 6.588607 5.987887 3.916614 7.109588 2.170841 7.916907 6.314875 7.343745 3.435429 8.280993 1.096028 8.839821 7.435513 8.401580 2.179724 8.631604 4.413885 5.953046 5.165584 6.556236 5.245050 5.011474 7.345905 2.490093 8.365418 5.418016 7.702646 4.346555 9.246153 0.000000 6.797289 5.446426 4.733972 7.216372 7.835353 3.454154 8.628087 8.724751 6.486403 8.231621 2.177981 3.916755 9.291739 9.837127 7.360420 9.398308 1.096030 3.438624 8.743684 10.151811 2.179483 5.700762 5.012014 5.548754 4.804954 9.313067 8.691304 5.405178 7.825594 2.503431 5.014388 10.383688 10.590198 7.098260 9.864384 0.000000 6.731356 5.383706 4.730252 7.859169 7.044985 3.454224 9.169696 7.974828 7.921053 6.760221 3.916646 2.177784 10.317270 8.573322 9.234906 7.450997 3.438504 1.096056 10.364567 8.339878 2.179580 4.886928 5.643212 4.813598 5.561571 9.386249 8.418148 7.097190 6.293299 5.014336 2.505115 11.295816 9.406909 9.475962 7.527950 4.346174 0.000000 5.384466 6.253884 6.890799 3.963142 6.267004 8.017974 3.450091 6.295878 3.451404 7.463421 8.023982 9.290597 2.187869 7.484492 2.184659 8.493601 9.273504 10.391209 1.094872 8.513062 10.387541 7.171950 5.909520 7.429243 6.232485 4.346563 5.603619 4.337801 7.733893 7.198535 9.531226 2.523061 7.768097 2.519025 9.431161 9.492349 11.366512 0.000000 5.386177 6.192025 6.550725 6.267113 3.949584 7.661835 6.142346 3.447324 7.600684 3.447826 9.003864 7.588968 7.353399 2.185218 8.606987 2.183588 10.094487 8.852198 8.515547 1.095184 10.031279 5.910900 7.190820 5.728508 7.057534 5.299370 4.350899 7.991909 4.346026 9.302102 6.685126 7.534735 2.519483 9.614666 2.517500 11.107403 9.029157 9.462216 0.000000 7.632316 6.172196 5.466591 8.440387 8.348061 3.948078 9.847993 9.314210 8.073999 8.356013 3.443931 3.443995 10.765194 10.179449 9.182301 9.305783 2.181966 2.182361 10.483155 10.182876 1.095800 5.992597 6.021188 5.958538 5.961887 10.312855 9.536046 7.069865 7.840914 4.347649 4.348810 11.824037 10.994919 9.133756 9.528744 2.513379 2.513651 11.357845 11.002969 0.000000 0.3767814 0.1989087 0.1367719 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= 240 240 240 241 241 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11829 LenP2D= 37698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.08D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 239 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -826.799523807601 -826.908504117707 -0.108980310106 -827.058208301428 -0.149704183721 -826.543176040177 0.515032261251 -827.066550438698 -0.523374398521 -827.127787424944 -0.061236986247 -827.128133829254 -0.000346404310 -827.128143411218 -0.000009581964 -827.128152224249 -0.000008813031 -827.128300743678 -0.000148519429 -827.128301257863 -0.000000514185 -827.128301090050 0.000000167813 -827.128301356268 -0.000000266218 -827.128301367985 -0.000000011717 -827.128301368411 -0.000000000427 -827.128301368516 -0.000000000105 -827.128301368549 -0.000000000034 -827.128301369 17 8.234391174366e+02 -4.926723220931e+03 1.772793537221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94494434e-01 4.64758452e-01 -1.18174923e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003009584 0.000616084 -0.011603203 0.006894028 -0.002168680 0.013499241 0.005569934 0.001825821 -0.010377923 -0.008496313 0.015558723 0.008347340 -0.003483771 -0.014069176 0.011931368 0.009831188 0.001689986 -0.006100019 0.001743844 0.004255321 0.001081221 -0.000790805 -0.005165253 -0.003034216 -0.005357243 -0.000114819 0.000590887 -0.002347381 -0.000928845 0.001947659 0.000635067 -0.003453876 0.000499209 0.000532171 0.003649681 0.001406062 0.009828194 0.000854140 -0.001560441 0.004150380 0.002124541 -0.009824765 -0.004423068 -0.008950693 -0.001638325 -0.001929781 0.009212644 0.007604741 -0.004425114 -0.010492436 -0.000194212 -0.006069055 0.009110026 0.002453462 0.006015634 -0.009340295 -0.002186243 0.004010119 0.010173929 -0.002141626 -0.009975291 -0.000892928 0.000760667 0.001347221 -0.003694459 -0.004269143 0.000508782 0.005172485 -0.002559065 -0.000620431 -0.000153188 0.004460808 -0.000958057 -0.001019378 0.003994902 0.000769670 0.003029652 0.001170969 -0.000123320 -0.003522775 -0.001927242 -0.004127950 -0.000671065 -0.000112669 -0.001007423 -0.002535429 0.003347670 0.004099560 -0.004486496 -0.001767367 0.003219364 0.005040323 -0.000324770 0.004208131 0.000633866 0.000196667 0.001385779 0.000872880 -0.004018672 -0.002090712 -0.003826577 -0.000768980 0.000124002 0.003255967 0.002974169 -0.002403195 -0.004383721 -0.000492360 -0.003112736 0.003879985 0.000622113 0.003404988 -0.005365543 -0.001172766 0.002006169 0.004812223 -0.001052131 -0.005532999 -0.000532645 0.000236982 0.015558723 0.005056186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -827.135802942950 -827.136374908296 -0.000571965345 -827.136372433528 0.000002474768 -827.136377424825 -0.000004991297 -827.136609048592 -0.000231623767 -827.136609236797 -0.000000188205 -827.136609339473 -0.000000102676 -827.136609566448 -0.000000226975 -827.136609596300 -0.000000029852 -827.136609596623 -0.000000000323 -827.136609596831 -0.000000000207 -827.136609596830 0.000000000000 -827.136609597 12 8.226445193382e+02 -4.881570018407e+03 1.750631412619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V V V V V V V V V -14.024752 -9.948153 -9.944726 -9.935938 -9.916506 -9.909804 -9.908881 -9.907546 -9.907425 -9.907417 -9.906222 -9.905850 -9.905362 -9.905180 -9.905085 -9.901984 -9.900746 -9.899682 -9.897645 -9.894731 -9.892715 -0.873880 -0.779172 -0.775261 -0.759543 -0.715649 -0.684261 -0.679857 -0.674401 -0.670271 -0.663497 -0.632985 -0.584845 -0.562093 -0.546759 -0.546245 -0.537410 -0.523513 -0.512500 -0.483787 -0.463609 -0.457564 -0.433208 -0.427231 -0.420450 -0.411747 -0.402726 -0.397734 -0.391974 -0.380502 -0.377807 -0.374298 -0.371117 -0.367358 -0.361261 -0.353924 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-0.02410 0.12963 -0.02879 -0.09167 -0.65432 -0.24642 0.24650 0.16449 -0.37297 -0.45926 -0.43137 0.45322 -0.00033 -0.49422 -0.28766 -0.31021 0.29511 -0.19397 -0.03686 -0.77876 1.43434 0.08667 -0.03939 0.99153 0.15731 0.05486 2.04591 -1.30085 1.81770 -1.43931 -1.41462 0.12567 0.62915 0.25810 0.65275 -0.73648 1.11390 0.08061 1.90955 0.58298 -0.13171 -0.03425 -0.09732 -0.00331 -0.10559 -0.04892 -0.00276 -0.00106 0.00790 -0.00379 -0.03369 0.00566 0.00478 0.00009 0.02183 0.00187 -0.04978 -0.03999 -0.01629 -0.03074 -0.01960 0.00074 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15907 0.83113 0.80244 0.76871 0.94417 0.93714 1.21847 0.09699 0.05611 0.44207 1.17435 0.81414 0.73362 0.66484 0.75942 0.96909 0.89668 0.05956 0.26601 0.12759 1.17426 0.81411 0.72146 0.70217 0.86285 0.93965 0.87607 0.08172 0.27873 0.13140 1.17441 0.81409 0.76532 0.32978 0.90902 0.85504 0.80114 -0.10697 -0.09520 0.16894 1.17440 0.81405 0.76198 0.35073 0.84811 0.82923 0.88927 0.09776 -0.09506 -0.08170 1.17442 0.81397 0.75622 0.39608 0.89668 0.91268 0.76492 -0.15682 -0.25373 0.17717 1.17433 0.81409 0.74918 0.53194 0.89788 0.93617 0.79535 0.07214 0.15582 0.25017 1.17437 0.81405 0.75266 0.53210 0.83188 0.92662 0.86049 0.19158 0.11838 0.17189 1.17432 0.81409 0.74711 0.53164 0.92985 0.90033 0.80323 0.16665 0.02774 0.26864 1.17436 0.81407 0.74988 0.54273 0.83997 0.90900 0.87276 0.23856 0.06080 0.19662 1.17440 0.81405 0.75169 0.55334 0.91581 0.91957 0.77481 0.09818 0.15490 0.25414 1.17439 0.81404 0.75137 0.55603 0.91440 0.92548 0.77145 0.07377 0.17918 0.24518 1.17443 0.81413 0.75566 0.52530 0.93419 0.90653 0.76045 0.14897 -0.03758 0.23746 1.17442 0.81414 0.75564 0.52604 0.81912 0.90441 0.87873 0.21528 -0.02628 0.15284 1.17442 0.81410 0.75421 0.53639 0.91751 0.92324 0.76131 -0.01311 0.12825 0.24317 1.17442 0.81414 0.75559 0.52624 0.81206 0.91606 0.87423 0.14587 0.08273 0.11471 1.17442 0.81415 0.75592 0.51976 0.91149 0.92995 0.76082 0.02156 0.10838 0.22994 1.17442 0.81415 0.75580 0.52117 0.91435 0.92653 0.76150 0.03850 0.08153 0.24053 1.17438 0.81420 0.75093 0.52964 0.91032 0.91750 0.78609 0.03966 0.10026 0.24509 1.17440 0.81419 0.75304 0.53693 0.81874 0.92505 0.86341 0.17257 0.13499 0.06480 1.17442 0.81418 0.75482 0.53369 0.93006 0.90570 0.76703 0.14621 -0.02185 0.23809 0.51698 0.24299 0.51510 0.23660 0.51144 0.26030 0.51382 0.25245 0.51506 0.22510 0.51419 0.21714 0.51896 0.25307 0.51589 0.24791 0.51631 0.25586 0.51577 0.24970 0.51650 0.26120 0.51589 0.25736 0.51682 0.26352 0.51612 0.25862 0.51616 0.25942 0.51618 0.25949 0.51601 0.25736 0.51568 0.25479 0.51588 0.25592 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.256309 -0.465294 -0.582421 0.384435 0.411242 0.518402 -0.377059 -0.374033 -0.363595 -0.398749 -0.410870 -0.405297 -0.219551 -0.214350 -0.239486 -0.216055 -0.226397 -0.228489 -0.268072 -0.258132 -0.242351 0.240027 0.248304 0.228251 0.233723 0.259845 0.268664 0.227976 0.236196 0.227829 0.234535 0.222293 0.226752 0.219656 0.225263 0.224420 0.224329 0.226633 0.229537 0.228198 0.00000 -3.28014867e-01 3.10557732e-01 1.18520400e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8337 0.7894 0.0301 1.1485 -116.5336 -112.0549 -128.0258 3.3478 -5.0889 3.8667 2.3379 6.8165 -9.1544 3.3478 -5.0889 3.8667 -23.4109 7.4282 -3.9742 2.5071 -4.8277 3.0653 11.6937 16.7070 -4.0844 -12.0774 -6169.4704 -3214.4488 -424.9462 -98.0538 -204.8876 2.2639 23.3996 -123.8582 -50.8448 -1554.5627 -1305.8514 -680.9908 -41.5536 -61.1562 10.1681 0 -827.1366096 5.798E-9 4.743E-5 1.7381441,5.0679151,-6.8060592,2.4889759,-3.7834922,2.874812 C01 [X(C20H19N1)] -0.3280149 0.3105577 0.011852 @ 0.000160645 -0.000085703 0.000013134 -0.000032782 0.000015578 0.000124120 -0.000063522 0.000019547 -0.000182698 -0.000186054 0.000091901 0.000011582 0.000022474 -0.000009790 -0.000142951 0.000013447 0.000000182 0.000041101 0.000075036 -0.000064503 -0.000026128 -0.000044717 -0.000120595 0.000049373 0.000038816 0.000011579 -0.000010468 0.000011713 0.000167967 0.000057208 0.000000880 -0.000009362 0.000009449 -0.000006242 0.000010583 -0.000003645 -0.000013854 0.000055254 0.000004653 -0.000021775 0.000094361 0.000051443 0.000044183 -0.000000666 -0.000003527 -0.000052091 -0.000084933 0.000061962 0.000011768 0.000004575 0.000006234 0.000001187 -0.000015601 0.000004722 -0.000026111 -0.000038254 -0.000004471 0.000044170 -0.000034266 -0.000082492 -0.000015295 0.000002902 0.000004477 -0.000009889 -0.000004814 -0.000011194 0.000011938 0.000006957 -0.000015975 0.000017296 -0.000008177 0.000047360 0.000003430 -0.000004032 0.000023887 -0.000010986 0.000014410 0.000005105 0.000007860 0.000021540 -0.000008012 -0.000002286 -0.000016195 0.000004062 0.000017943 -0.000035718 -0.000015949 -0.000008411 0.000007784 0.000007534 -0.000003979 -0.000007760 0.000004059 -0.000004421 0.000001751 -0.000006640 0.000006816 -0.000001163 0.000001096 -0.000010883 0.000009645 -0.000000243 0.000011178 0.000000189 -0.000014056 0.000002705 0.000005968 0.000005499 0.000007340 -0.000003335 0.000001694 -0.000004501 0.000013751 -0.000005804 -0.000005816 -0.000010024 -0.000017114 0.000012790 -0.000001531 0.000011612 254.22069999999985 AuxInfo=1/0/N:21,19,20,17,18,13,15,14,16,11,12,7,9,8,10,3,2,6,4,5,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:40NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s4;s5;s4;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s17s18;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000266872 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,13,15,14,16,11,12,7,9,8,10,3,2,6,4,5,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:40NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s4;s5;s4;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s17s18;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32151.inp" -scrdir="/scratch/" chk=000266872-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266872 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000060 0.087851 0.027402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.606616e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1481.1574939153 248 580 248 73 73 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:21,19,20,17,18,13,15,14,16,11,12,7,9,8,10,3,2,6,4,5,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:40NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s4;s5;s4;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s17s18;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.478509 0.000000 2.543367 1.562546 0.000000 1.422202 2.511859 3.398807 0.000000 1.436964 2.493815 3.263826 2.497364 0.000000 3.871409 2.543984 1.519258 4.719134 4.601538 0.000000 2.474604 3.806444 4.744081 1.428144 2.959699 6.113111 0.000000 2.487850 3.647284 4.012471 3.045984 1.423409 5.456498 3.128919 0.000000 2.486420 2.924366 3.493545 1.427021 3.773293 4.586133 2.445979 4.279699 0.000000 2.481827 3.042684 3.920691 3.695271 1.421378 4.967865 4.085762 2.446049 4.947272 0.000000 4.727499 3.410281 2.557428 5.264429 5.705366 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4.289670 5.187223 5.866454 2.868271 5.197025 7.038258 2.457408 5.302228 2.458134 6.398994 7.149088 8.275538 1.415962 6.542264 1.412137 7.462145 8.436259 9.411877 0.000000 4.291025 5.129088 5.553329 5.195110 2.854399 6.720824 5.154639 2.454428 6.524803 2.454698 8.030447 6.759526 6.419717 1.415499 7.562517 1.413828 9.161694 8.067911 7.534648 0.000000 6.565734 5.117037 4.370829 7.383264 7.286317 2.852283 8.791965 8.234731 7.056880 7.359024 2.450011 2.450047 9.729298 9.126942 8.207130 8.340346 1.414244 1.414508 9.487143 9.182427 0.000000 2.116547 1.103736 2.174712 3.361675 2.646650 2.749545 4.489082 3.959363 3.948150 2.630231 3.787022 3.083086 5.733209 4.910480 5.323891 3.919276 4.792890 4.257183 6.099716 4.905765 4.990472 0.000000 2.116457 1.104296 2.201588 2.634395 3.383712 2.782038 3.954942 4.540035 2.618672 3.924709 3.201300 3.744249 4.902408 5.783335 3.911067 5.315243 4.350486 4.765100 4.903953 6.117052 5.020200 1.769284 0.000000 2.762408 2.173955 1.106298 3.794401 2.970984 2.171251 4.975843 3.497403 4.178863 3.541937 3.415474 2.719095 6.138055 4.392927 5.521796 4.420919 4.601378 4.109450 6.386163 4.799624 4.882176 2.502185 3.094016 0.000000 2.785161 2.189265 1.105434 3.188826 3.664232 2.172279 4.525253 4.153829 2.963138 4.612878 2.709228 3.426678 5.392532 5.361397 4.183704 5.719041 4.104800 4.610752 5.270763 6.049207 4.885246 3.085528 2.556885 1.779917 0.000000 2.703381 4.146998 5.153924 2.185791 2.653254 6.551956 1.094057 2.705117 3.441029 3.579562 7.305368 7.357618 2.168224 3.641863 3.909912 4.337513 8.634032 8.678210 3.443053 4.372982 9.252594 4.615245 4.480026 5.198609 5.108221 0.000000 2.711070 3.908621 4.090944 2.811392 2.179699 5.598798 2.833792 1.094914 3.845396 3.438062 6.540291 6.336843 3.850997 2.176387 4.649069 3.915485 7.911311 7.743240 4.666102 3.445587 8.442258 4.478523 4.681620 3.688288 3.934186 2.685173 0.000000 2.741954 2.602823 2.875691 2.195857 4.110784 3.733168 3.448019 4.742921 1.093805 5.184691 3.712882 5.064891 3.910758 6.143170 2.161563 6.489834 5.015182 6.086518 3.436282 6.907905 6.070119 3.661127 2.146931 3.749079 2.287338 4.361712 4.376656 0.000000 2.712530 2.872379 3.965542 3.961526 2.184108 4.762101 4.493953 3.442329 5.079744 1.095407 5.919012 4.784811 5.861575 3.915693 6.319930 2.172687 6.885718 5.936610 6.669617 3.442028 6.896938 2.156088 3.579805 3.801130 4.787428 4.101855 4.348285 5.206453 0.000000 4.636231 3.512045 2.761767 4.873927 5.774709 2.179164 6.275456 6.534089 4.099292 6.469847 1.097760 3.434514 6.910167 7.758055 5.033234 7.700026 2.176833 3.918319 6.397014 8.285806 3.442193 4.153197 3.126268 3.735900 2.497867 7.018055 6.360245 3.013993 6.274625 0.000000 4.536728 3.411682 2.753595 5.780369 4.644755 2.178220 6.998699 5.491660 6.118331 4.449257 3.433662 1.097694 8.234611 6.075839 7.509258 5.146244 3.918393 2.177725 8.475613 5.928999 3.442984 2.936633 4.059116 2.517182 3.750477 7.112491 5.979976 5.495690 4.211008 4.342312 0.000000 4.635884 5.919532 6.804304 3.450987 5.000343 8.153918 2.163424 4.852668 3.913503 6.037641 8.578246 9.202096 1.096269 5.771687 3.429334 6.804018 9.914301 10.459836 2.181460 6.696140 10.784970 6.615267 5.910108 7.055208 6.423371 2.480278 4.372126 5.006991 6.465780 8.004833 9.154030 0.000000 4.654285 5.735539 5.872140 5.103060 3.448159 7.242850 4.853333 2.168825 6.290234 3.916662 8.416746 7.587458 5.848633 1.096010 7.086715 3.435208 9.686732 8.973469 6.908887 2.181300 9.938443 5.919058 6.683635 5.111723 5.985335 4.209055 2.496670 6.792572 5.011685 8.452709 6.912409 6.029287 0.000000 4.650393 4.953339 5.296920 3.452081 5.896979 6.126455 3.912539 6.223816 2.167005 7.093978 5.837428 7.495611 3.429850 7.601725 1.096364 8.330200 6.996680 8.432785 2.177703 8.563006 8.219148 5.975153 4.399532 6.073214 4.531188 5.006210 5.581670 2.468642 7.198188 4.901194 7.960717 4.343288 8.052966 0.000000 4.650458 5.071843 5.761360 5.817804 3.447943 6.588607 5.987886 3.916614 7.109589 2.170841 7.916907 6.314876 7.343744 3.435429 8.280993 1.096029 8.839821 7.435513 8.401580 2.179724 8.631605 4.413885 5.953046 5.165584 6.556236 5.245050 5.011474 7.345905 2.490094 8.365418 5.418016 7.702645 4.346554 9.246153 0.000000 6.797289 5.446426 4.733972 7.216371 7.835353 3.454153 8.628086 8.724751 6.486403 8.231620 2.177980 3.916754 9.291739 9.837127 7.360420 9.398307 1.096030 3.438624 8.743684 10.151810 2.179482 5.700762 5.012013 5.548754 4.804954 9.313067 8.691303 5.405178 7.825593 2.503432 5.014388 10.383688 10.590197 7.098260 9.864384 0.000000 6.731356 5.383706 4.730252 7.859169 7.044985 3.454224 9.169695 7.974828 7.921054 6.760221 3.916646 2.177783 10.317271 8.573322 9.234907 7.450997 3.438504 1.096056 10.364568 8.339878 2.179581 4.886928 5.643212 4.813598 5.561572 9.386249 8.418148 7.097190 6.293299 5.014336 2.505115 11.295816 9.406908 9.475962 7.527951 4.346174 0.000000 5.384466 6.253884 6.890799 3.963142 6.267005 8.017974 3.450091 6.295878 3.451403 7.463420 8.023983 9.290597 2.187869 7.484492 2.184658 8.493600 9.273504 10.391208 1.094871 8.513061 10.387541 7.171950 5.909520 7.429243 6.232485 4.346562 5.603619 4.337801 7.733893 7.198535 9.531226 2.523061 7.768097 2.519025 9.431161 9.492349 11.366513 0.000000 5.386178 6.192026 6.550726 6.267114 3.949584 7.661836 6.142346 3.447325 7.600684 3.447827 9.003864 7.588968 7.353399 2.185218 8.606987 2.183589 10.094487 8.852198 8.515548 1.095185 10.031280 5.910900 7.190820 5.728508 7.057534 5.299371 4.350899 7.991909 4.346027 9.302101 6.685126 7.534735 2.519483 9.614667 2.517500 11.107404 9.029158 9.462217 0.000000 7.632316 6.172196 5.466591 8.440387 8.348061 3.948078 9.847993 9.314210 8.073999 8.356012 3.443931 3.443994 10.765195 10.179449 9.182301 9.305783 2.181966 2.182361 10.483155 10.182876 1.095800 5.992597 6.021188 5.958538 5.961887 10.312855 9.536046 7.069865 7.840914 4.347650 4.348810 11.824037 10.994919 9.133756 9.528744 2.513379 2.513652 11.357846 11.002970 0.000000 C20H19N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:21,19,20,17,18,13,15,14,16,11,12,7,9,8,10,3,2,6,4,5,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:40NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s4;s5;s4;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s17s18;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3767815 0.1989087 0.1367719 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= 13530 NPrTT= 69133 LenC2= 11829 LenP2D= 37698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.08D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 239 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -826.824426691188 -826.918354566406 -0.093927875219 -827.054351132985 -0.135996566579 -826.484130570201 0.570220562784 -827.070476688477 -0.586346118276 -827.135696849883 -0.065220161405 -827.136390001640 -0.000693151758 -827.136417722187 -0.000027720547 -827.136425964251 -0.000008242064 -827.136587912812 -0.000161948560 -827.136588298463 -0.000000385651 -827.136588156906 0.000000141557 -827.136588408825 -0.000000251920 -827.136588418302 -0.000000009476 -827.136588418692 -0.000000000391 -827.136588418835 -0.000000000143 -827.136588418859 -0.000000000024 -827.136588419 17 8.226446671280e+02 -4.881570336475e+03 1.750631587012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409949. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 6.99D+02 1.38D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.03D+02 2.13D+00. 120 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 4.39D-01 4.62D-02. 120 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 8.79D-05 6.93D-04. 78 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 4.11D-08 1.81D-05. 8 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 4.46D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.43D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 568 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.453 -0.977 291.917 -22.208 -11.314 125.011 447.828 -10.377 571.656 -62.622 -39.233 232.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3789.500S Sat Mar 3 10:09:46 2018 -14.02475 -9.94815 -9.94472 -9.93594 -9.91650 -9.90980 -9.90888 -9.90754 -9.90742 -9.90742 -9.90622 -9.90585 -9.90536 -9.90518 -9.90508 -9.90198 -9.90074 -9.89968 -9.89764 -9.89473 -9.89271 -0.87388 -0.77916 -0.77526 -0.75954 -0.71565 -0.68426 -0.67986 -0.67440 -0.67027 -0.66350 -0.63298 -0.58484 -0.56209 -0.54676 -0.54624 -0.53741 -0.52351 -0.51250 -0.48378 -0.46360 -0.45756 -0.43321 -0.42723 -0.42045 -0.41175 -0.40273 -0.39773 -0.39197 -0.38050 -0.37781 -0.37430 -0.37112 -0.36736 -0.36126 -0.35392 -0.33037 -0.32534 -0.32060 -0.31676 -0.31335 -0.31042 -0.30570 -0.29962 -0.29481 -0.29098 -0.26102 -0.22991 -0.22852 -0.22679 -0.21970 -0.21877 -0.16151 -0.04593 -0.04343 -0.03914 -0.03664 -0.02788 -0.01154 0.07000 0.08269 0.08769 0.09125 0.09889 0.10001 0.10417 0.11201 0.12202 0.12546 0.12939 0.13354 0.13693 0.13843 0.14120 0.14272 0.14804 0.15374 0.16084 0.16612 0.16750 0.17392 0.17731 0.18374 0.19870 0.20134 0.21412 0.21952 0.22581 0.23000 0.23377 0.23502 0.25270 0.26001 0.26294 0.27361 0.27792 0.28121 0.28320 0.29100 0.29364 0.29699 0.30511 0.31059 0.31399 0.32362 0.32963 0.33737 0.34221 0.34778 0.34992 0.35541 0.35861 0.36342 0.36624 0.37069 0.37209 0.37481 0.37868 0.38320 0.38955 0.39085 0.40061 0.40617 0.40625 0.40817 0.41538 0.42131 0.42496 0.42739 0.43013 0.43405 0.43708 0.43949 0.44810 0.45440 0.45870 0.47760 0.48609 0.48856 0.49457 0.49799 0.52304 0.53074 0.53556 0.54688 0.56471 0.57435 0.59488 0.60629 0.61245 0.61716 0.62325 0.63029 0.63473 0.64308 0.64933 0.65814 0.66081 0.67077 0.67960 0.69252 0.71282 0.72809 0.74555 0.75208 0.79200 0.83474 0.87992 0.90078 0.90611 0.91195 0.91854 0.92370 0.92496 0.93833 0.95516 0.96222 0.97088 0.99062 1.00546 1.02332 1.02857 1.03738 1.04413 1.06366 1.07485 1.08803 1.12159 1.12582 1.13545 1.15255 1.16396 1.18084 1.19823 1.22376 1.23625 1.25258 1.28680 1.31807 1.33445 1.34817 1.38775 1.42810 1.49442 1.49928 1.50917 1.60317 22.28044 22.33105 22.35023 22.52284 22.54347 22.55297 22.55709 22.56607 22.56911 22.59360 22.63287 22.64295 22.64886 22.67187 22.67740 22.68996 22.70025 22.76943 22.77630 22.78533 31.59184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.256418 -0.465167 -0.582485 0.384491 0.411232 0.518442 -0.377075 -0.373997 -0.363583 -0.398762 -0.410823 -0.405362 -0.219571 -0.214362 -0.239471 -0.216007 -0.226437 -0.228459 -0.268102 -0.258141 -0.242361 0.239995 0.248292 0.228264 0.233729 0.259821 0.268644 0.227993 0.236214 0.227818 0.234551 0.222292 0.226758 0.219655 0.225259 0.224432 0.224314 0.226642 0.229543 0.228201 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 20 21 N C C C C C C C C C C C C C C C C C C C C -0.256418 0.023120 -0.120491 0.384491 0.411232 0.518442 -0.117254 -0.105353 -0.135590 -0.162548 -0.183005 -0.170811 0.002721 0.012396 -0.019817 0.009253 -0.002005 -0.004145 -0.041461 -0.028597 -0.014160 0.00000 3.14025871e-01 3.24746086e-01 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