Gaussian 09 GINC-KIMIK2063 CBGUSER 000201235 EM64L-G09RevD.01 4-Nov-2017 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 262.20139999999986 0 1 AuxInfo=1/0/N:21,18,14,16,17,8,19,20,9,13,12,15,7,10,11,5,6,4,2,3,1/E:(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.2/rA:38ONNN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s6;s7;s2s8;s7;s3s10;s5;s10;s11;s1s13;s12;s12;s14s15;s4s16;s4s17;s1;s5;s8;s8;s9;s9;s2;s3;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11209.inp" -scrdir="/scratch/" chk=000201235.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 000201235 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 14 14 14 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 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 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 0 2 2 2 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 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 21 21 21 15 21 5 9 27 6 11 28 19 20 6 12 22 7 8 10 9 23 24 25 26 11 13 14 16 17 15 29 18 30 18 19 31 20 32 33 34 35 36 37 38 1.3827 1.4464 1.505 1.4972 1.0263 1.4031 1.411 1.0004 1.3579 1.3596 1.5013 1.5204 1.1275 1.3934 1.4832 1.4355 1.5444 1.1071 1.1123 1.1116 1.1121 1.4389 1.4098 1.4115 1.4016 1.4004 1.3847 1.0821 1.3774 1.0867 1.4316 1.4045 1.0861 1.4031 1.0923 1.0884 1.0961 1.0965 1.0937 1.0938 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 15 5 5 9 6 6 11 19 2 2 2 6 6 12 3 3 5 6 6 8 7 7 7 9 9 23 2 2 2 8 8 25 7 7 11 3 3 10 5 5 16 10 10 15 11 11 18 1 1 13 12 12 19 12 12 20 14 14 15 4 4 16 4 4 17 1 1 1 36 36 37 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 21 21 21 21 9 27 27 11 28 28 20 6 12 22 12 22 22 5 7 7 8 10 10 9 23 24 23 24 24 8 25 26 25 26 26 11 13 13 10 14 14 16 17 17 15 29 29 18 30 30 13 18 18 19 31 31 20 32 32 15 33 33 16 34 34 17 35 35 36 37 38 37 38 38 117.5968 113.395 108.7906 109.7288 107.6074 126.1278 125.8804 117.8681 108.9272 107.9405 111.4798 111.0066 107.8305 109.6743 124.926 109.9794 125.0283 121.9923 107.5829 130.4039 110.0491 111.2735 109.144 109.9837 109.7753 106.5455 110.7012 112.8005 106.937 109.3761 109.5626 107.3455 106.7228 133.6064 119.6708 108.0929 129.9188 121.984 119.9831 120.9002 119.1086 117.0593 119.735 123.2056 117.7993 120.7455 121.4552 125.6759 110.8602 123.4639 118.5734 121.3458 120.0788 118.7293 119.9206 121.3479 120.0225 121.8799 118.0975 122.9163 115.9839 121.0997 122.8039 115.9696 121.2264 110.3247 110.3405 101.8608 111.8587 111.0253 111.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 21 21 15 15 15 9 9 9 27 27 27 5 5 5 27 27 27 11 11 28 28 6 6 28 28 20 20 19 19 2 2 12 12 22 22 2 2 6 6 22 22 3 3 5 5 6 6 6 10 10 10 6 6 8 8 7 7 7 23 23 23 24 24 24 7 7 13 13 7 7 11 11 3 3 10 10 5 5 17 17 5 5 16 16 10 10 29 29 11 11 30 30 1 1 13 13 12 12 31 31 12 12 32 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 21 21 21 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 11 11 11 11 19 19 20 20 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 13 18 36 37 38 6 12 22 6 12 22 8 25 26 8 25 26 5 7 5 7 10 14 10 14 16 34 17 35 3 7 3 7 3 7 16 17 16 17 16 17 8 10 8 10 9 23 24 9 23 24 11 13 11 13 2 25 26 2 25 26 2 25 26 3 14 3 14 15 29 15 29 18 30 18 30 19 31 19 31 20 32 20 32 1 18 1 18 15 33 15 33 14 33 14 33 4 34 4 34 4 35 4 35 -0.6592 179.3962 62.3885 -61.7197 -179.659 -45.105 -165.726 73.7634 -167.4973 71.8816 -48.629 64.5601 -58.3679 -176.1482 -173.5695 63.5025 -54.2778 -178.3593 -1.1995 8.4451 -174.3951 1.1995 -179.5644 174.4165 -6.3474 -0.1323 179.8136 0.1985 -179.869 -168.0084 15.2517 -49.2908 133.9693 70.8649 -105.875 -133.0517 47.991 107.6377 -71.3196 -11.4162 169.6264 179.2136 0.7162 -3.6301 177.8724 19.6905 141.8645 -100.8354 -162.1906 -40.0166 77.2835 0.038 -179.8694 -178.2885 1.8042 -48.3062 76.5866 -166.0027 -171.2408 -46.348 71.0627 71.8386 -163.2686 -45.8579 -0.7659 179.9248 179.1568 -0.1524 -179.9594 -0.0921 0.1427 -179.9899 -179.0767 0.9821 0.0672 -179.874 -179.0613 1.4478 -0.0853 -179.5763 179.113 -1.4157 0.1467 179.618 -179.998 -0.0601 0.1396 -179.9225 0.0193 -179.9108 179.96 0.03 179.9231 -0.1442 -0.0229 179.9097 0.0791 -179.8641 179.5767 -0.3665 -0.2093 179.8616 -179.6727 0.3982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 228 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= 12880 NPrTT= 66195 LenC2= 11210 LenP2D= 36126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.36D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00564 0.00727 0.01010 0.01080 0.01273 0.01400 0.01539 0.01613 0.01685 0.01719 0.01744 0.01902 0.01919 0.01983 0.02031 0.02037 0.02057 0.02073 0.02074 0.02094 0.02112 0.02136 0.02157 0.02190 0.02203 0.02605 0.03797 0.04365 0.05161 0.05482 0.05758 0.06106 0.06933 0.08336 0.08840 0.08908 0.09859 0.09983 0.10573 0.12105 0.13889 0.15053 0.15862 0.15979 0.15998 0.16000 0.16000 0.16000 0.16013 0.16035 0.16091 0.16753 0.17703 0.19599 0.22011 0.22488 0.22788 0.23042 0.23565 0.23710 0.23903 0.24511 0.24577 0.24918 0.25551 0.26321 0.27728 0.29993 0.30813 0.31001 0.31840 0.32084 0.32352 0.32415 0.32499 0.32924 0.33741 0.34005 0.34070 0.34123 0.34384 0.34402 0.34545 0.35027 0.35151 0.35223 0.35395 0.36109 0.37731 0.39462 0.39831 0.41217 0.41496 0.41995 0.42806 0.43318 0.43532 0.43846 0.44646 0.45152 0.45371 0.47480 0.47802 0.49641 0.50346 0.52192 0.52866 RFO step: Lambda=-1.24413563D-07. 1 2 3 0.00142538 0.00000122 0.00000000 0.00000143 0.00000124 0.00000124 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.66846 2.76012 2.80503 2.80668 1.94094 2.64737 2.65305 1.92395 2.57967 2.59002 2.86249 2.89389 2.12191 2.63430 2.85056 2.73813 2.92672 2.09395 2.09435 2.11245 2.08772 2.72030 2.68891 2.66852 2.67409 2.67723 2.66454 2.06719 2.65489 2.07006 2.70040 2.67545 2.07267 2.66644 2.06729 2.06727 2.07157 2.07105 2.09488 2.09466 2.07928 2.04368 2.00546 1.94388 1.97174 1.89652 2.18464 2.19645 2.03665 1.86643 1.93172 1.95589 1.95392 1.88687 1.86977 2.17144 1.91673 2.19472 2.12537 1.86690 2.29090 1.89947 1.94363 1.93223 1.90753 1.90946 1.87115 1.92471 1.95651 1.88207 1.89520 1.92469 1.88028 1.86872 2.32566 2.08880 1.87585 2.28142 2.12591 2.11491 2.11177 2.05625 2.06142 2.09669 2.12507 2.05843 2.12565 2.09910 2.17229 1.98887 2.12203 2.08095 2.10792 2.09418 2.07786 2.08628 2.11901 2.10977 2.11558 2.05784 2.15527 2.02028 2.10762 2.15938 2.01578 2.10802 1.94554 1.94489 1.83855 1.90743 1.91294 1.91333 -0.00454 3.13596 1.07248 -1.06369 -3.13726 -0.82115 -2.95366 1.24354 -3.09142 1.05925 -1.02673 1.18242 -0.93146 -2.99830 -2.84418 1.32513 -0.74171 -3.12723 -0.01054 0.12237 -3.04412 0.00819 -3.13422 3.04086 -0.10156 -0.00109 3.13457 0.00356 -3.13786 -2.92198 0.24848 -0.80345 2.36701 1.25202 -1.86071 -2.38758 0.77908 1.81515 -1.30138 -0.25051 2.91615 -3.13660 0.00846 -0.02032 3.12474 0.30725 2.41119 -1.79199 -2.83875 -0.73481 1.34519 -0.00328 -3.13949 -3.14095 0.00603 -0.83324 1.31680 -2.90993 -2.95928 -0.80923 1.24723 1.28001 -2.85313 -0.79667 -0.00300 3.13932 3.13408 -0.00679 3.14049 -0.00535 0.00482 -3.14102 -3.13651 0.00478 0.00416 -3.13773 -3.11222 0.04691 0.00508 -3.11897 3.11454 -0.03653 -0.00281 3.12931 3.13982 -0.00060 0.00255 -3.13788 0.00019 -3.14150 -3.14110 0.00039 3.14067 -0.00083 -0.00198 3.13971 -0.00325 -3.13862 3.12094 -0.01443 -0.00162 3.13980 -3.13356 0.00786 -0.00006 0.00002 0.00003 0.00006 0.00007 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00007 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00006 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 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0.00000 0.00000 0.00008 0.00001 -0.00032 -0.00026 -0.00002 0.00006 -0.00004 0.00005 0.00004 -0.00011 0.00003 0.00000 0.00006 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00007 0.00012 -0.00006 -0.00001 -0.00003 -0.00010 -0.00002 0.00010 -0.00017 0.00012 -0.00006 0.00002 0.00000 0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00003 0.00000 0.00003 0.00004 -0.00006 0.00003 0.00001 -0.00011 0.00009 0.00007 -0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00011 -0.00009 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00008 -0.00001 -0.00001 -0.00003 0.00005 0.00005 -0.00003 0.00001 0.00013 0.00018 0.00026 0.00076 0.00080 0.00088 -0.00018 -0.00039 -0.00037 -0.00084 -0.00105 -0.00103 0.00012 -0.00025 0.00015 -0.00022 -0.00002 0.00002 -0.00005 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00038 0.00005 -0.00049 -0.00006 -0.00048 -0.00004 0.00015 0.00013 0.00017 0.00015 0.00011 0.00009 0.00015 0.00042 -0.00023 0.00004 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-0.00005 0.00011 -0.00004 -0.00005 0.00001 0.00013 -0.00005 0.00000 -0.00012 -0.00001 0.00009 -0.00013 0.00014 0.00005 0.00002 0.00004 -0.00006 0.00001 -0.00011 0.00010 -0.00017 0.00019 -0.00003 0.00001 0.00002 -0.00003 -0.00007 -0.00002 0.00009 -0.00003 0.00005 -0.00001 0.00003 -0.00003 0.00000 -0.00002 -0.00005 0.00007 0.00004 0.00010 -0.00013 0.00002 0.00003 -0.00004 0.00007 0.00003 -0.00010 -0.00007 -0.00006 0.00006 -0.00006 0.00008 0.00007 0.00011 0.00012 -0.00020 -0.00002 -0.00011 0.00029 0.00036 0.00049 0.00012 0.00019 0.00032 0.00010 0.00036 0.00025 0.00029 0.00055 0.00044 -0.00039 -0.00030 -0.00005 0.00005 0.00023 0.00014 -0.00011 -0.00020 -0.00010 -0.00009 0.00001 -0.00004 -0.00042 -0.00053 -0.00031 -0.00042 -0.00056 -0.00067 -0.00234 -0.00188 -0.00237 -0.00191 -0.00232 -0.00187 0.00021 0.00024 0.00031 0.00033 0.00017 0.00027 0.00024 0.00013 0.00023 0.00021 -0.00009 -0.00003 -0.00006 0.00000 -0.00030 -0.00048 -0.00042 -0.00029 -0.00047 -0.00041 -0.00034 -0.00051 -0.00045 -0.00009 0.00000 -0.00014 -0.00005 -0.00003 -0.00007 0.00003 0.00000 0.00016 0.00010 0.00005 0.00000 0.00040 0.00068 -0.00004 0.00024 -0.00049 -0.00044 -0.00005 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00011 0.00010 -0.00016 -0.00017 0.00006 0.00011 0.00001 0.00006 -0.00019 0.00009 0.00009 0.00015 0.00015 -0.00005 -0.00001 0.00004 0.00001 -0.00008 -0.00009 0.00033 -0.00015 0.00007 -0.00006 0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00002 -0.00012 0.00008 0.00005 0.00007 -0.00008 -0.00003 0.00007 -0.00015 0.00003 0.00014 -0.00002 0.00005 0.00008 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00013 0.00010 -0.00026 -0.00021 0.00000 0.00005 -0.00009 -0.00002 0.00005 0.00004 0.00008 -0.00014 0.00020 -0.00023 -0.00004 -0.00002 0.00005 -0.00006 -0.00004 0.00009 0.00003 0.00007 -0.00004 0.00011 -0.00007 -0.00010 -0.00014 0.00009 -0.00008 -0.00001 0.00008 0.00007 0.00002 0.00008 -0.00010 0.00003 -0.00015 0.00012 -0.00020 0.00019 0.00000 0.00004 -0.00004 0.00000 -0.00005 -0.00013 0.00018 0.00004 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00005 0.00002 0.00020 -0.00022 -0.00001 0.00004 -0.00003 0.00005 0.00006 -0.00011 -0.00008 -0.00008 0.00002 0.00001 0.00007 0.00007 0.00008 0.00018 -0.00015 -0.00005 -0.00010 0.00042 0.00053 0.00075 0.00087 0.00099 0.00120 -0.00008 -0.00002 -0.00011 -0.00056 -0.00050 -0.00060 -0.00027 -0.00055 0.00011 -0.00017 0.00021 0.00016 -0.00016 -0.00021 -0.00012 -0.00010 0.00004 -0.00001 -0.00080 -0.00048 -0.00080 -0.00048 -0.00104 -0.00071 -0.00219 -0.00175 -0.00219 -0.00176 -0.00222 -0.00178 0.00036 0.00066 0.00007 0.00038 0.00039 0.00060 0.00049 0.00001 0.00021 0.00011 -0.00052 -0.00021 -0.00018 0.00013 -0.00035 -0.00034 -0.00021 -0.00053 -0.00051 -0.00039 -0.00043 -0.00042 -0.00029 0.00019 0.00023 -0.00006 -0.00002 -0.00030 -0.00024 0.00003 0.00009 0.00006 0.00007 0.00001 0.00002 0.00043 0.00065 0.00001 0.00023 -0.00051 -0.00055 -0.00008 -0.00012 0.00008 -0.00002 0.00002 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00008 -0.00008 0.00001 0.00001 0.00010 0.00008 -0.00012 -0.00014 0.00006 0.00012 0.00010 0.00015 2.66827 2.76020 2.80511 2.80682 1.94109 2.64733 2.65305 1.92399 2.57969 2.58994 2.86241 2.89421 2.12177 2.63437 2.85050 2.73815 2.92670 2.09396 2.09436 2.11241 2.08774 2.72018 2.68899 2.66857 2.67416 2.67715 2.66451 2.06726 2.65474 2.07009 2.70054 2.67544 2.07271 2.66652 2.06728 2.06730 2.07157 2.07105 2.09490 2.09469 2.07928 2.04355 2.00555 1.94362 1.97153 1.89652 2.18469 2.19635 2.03663 1.86649 1.93176 1.95597 1.95378 1.88707 1.86954 2.17140 1.91671 2.19477 2.12532 1.86687 2.29099 1.89950 1.94370 1.93219 1.90765 1.90939 1.87105 1.92457 1.95660 1.88200 1.89519 1.92477 1.88035 1.86874 2.32574 2.08870 1.87588 2.28127 2.12604 2.11471 2.11196 2.05625 2.06146 2.09665 2.12507 2.05837 2.12552 2.09929 2.17232 1.98887 2.12199 2.08096 2.10790 2.09419 2.07782 2.08627 2.11905 2.10980 2.11578 2.05761 2.15526 2.02031 2.10759 2.15944 2.01584 2.10791 1.94545 1.94481 1.83857 1.90744 1.91301 1.91339 -0.00446 3.13613 1.07233 -1.06374 -3.13736 -0.82073 -2.95313 1.24428 -3.09055 1.06024 -1.02553 1.18234 -0.93148 -2.99841 -2.84474 1.32463 -0.74231 -3.12751 -0.01109 0.12248 -3.04429 0.00840 -3.13406 3.04069 -0.10177 -0.00121 3.13446 0.00360 -3.13788 -2.92278 0.24800 -0.80425 2.36653 1.25098 -1.86142 -2.38977 0.77733 1.81296 -1.30313 -0.25273 2.91437 -3.13624 0.00912 -0.02025 3.12511 0.30765 2.41179 -1.79150 -2.83874 -0.73460 1.34530 -0.00380 -3.13970 -3.14113 0.00615 -0.83359 1.31646 -2.91014 -2.95980 -0.80975 1.24684 1.27958 -2.85355 -0.79696 -0.00281 3.13956 3.13401 -0.00681 3.14018 -0.00560 0.00485 -3.14093 -3.13645 0.00485 0.00417 -3.13771 -3.11179 0.04757 0.00509 -3.11874 3.11403 -0.03707 -0.00289 3.12919 3.13990 -0.00063 0.00256 -3.13796 0.00019 -3.14150 -3.14112 0.00038 3.14059 -0.00091 -0.00197 3.13972 -0.00315 -3.13854 3.12082 -0.01457 -0.00156 3.13992 -3.13346 0.00802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.006919 0.001426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.176004e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 21 21 21 15 21 5 9 27 6 11 28 19 20 6 12 22 7 8 10 9 23 24 25 26 11 13 14 16 17 15 29 18 30 18 19 31 20 32 33 34 35 36 37 38 1.4121 1.4606 1.4844 1.4852 1.0271 1.4009 1.4039 1.0181 1.3651 1.3706 1.5148 1.5314 1.1229 1.394 1.5085 1.449 1.5488 1.1081 1.1083 1.1179 1.1048 1.4395 1.4229 1.4121 1.4151 1.4167 1.41 1.0939 1.4049 1.0954 1.429 1.4158 1.0968 1.411 1.094 1.094 1.0962 1.096 1.1086 1.1084 1.1003 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 A70 A71 15 5 5 9 6 6 11 19 2 2 2 6 6 12 3 3 5 6 6 8 7 7 7 9 9 23 2 2 2 8 8 25 7 7 11 3 3 10 5 5 16 10 10 15 11 11 18 1 1 13 12 12 19 12 12 20 14 14 15 4 4 16 4 4 17 1 1 1 36 36 37 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 21 21 21 21 9 27 27 11 28 28 20 6 12 22 12 22 22 5 7 7 8 10 10 9 23 24 23 24 24 8 25 26 25 26 26 11 13 13 10 14 14 16 17 17 15 29 29 18 30 30 13 18 18 19 31 31 20 32 32 15 33 33 16 34 34 17 35 35 36 37 38 37 38 38 117.0941 114.9042 111.3763 112.9725 108.6626 125.1706 125.8471 116.6915 106.9387 110.6792 112.0644 111.9515 108.1095 107.1298 124.4143 109.8204 125.7483 121.7749 106.9657 131.259 108.8317 111.3617 110.7087 109.2937 109.4041 107.2088 110.2777 112.0997 107.8349 108.587 110.2767 107.7321 107.0696 133.2504 119.6792 107.4784 130.7157 121.8059 121.1754 120.9955 117.8143 118.1105 120.1317 121.7573 117.9392 121.791 120.2698 124.4629 113.9538 121.5832 119.2297 120.7751 119.9876 119.0524 119.5352 121.4101 120.881 121.2135 117.9054 123.4878 115.7534 120.7579 123.7236 115.4958 120.7806 111.4711 111.434 105.3409 109.2877 109.6032 109.6257 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 21 21 15 15 15 9 9 9 27 27 27 5 5 5 27 27 27 11 11 28 28 6 6 28 28 20 20 19 19 2 2 12 12 22 22 2 2 6 6 22 22 3 3 5 5 6 6 6 10 10 10 6 6 8 8 7 7 7 23 23 23 24 24 24 7 7 13 13 7 7 11 11 3 3 10 10 5 5 17 17 5 5 16 16 10 10 29 29 11 11 30 30 1 1 13 13 12 12 31 31 12 12 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 15 15 21 21 21 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 11 11 11 11 19 19 20 20 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 13 18 36 37 38 6 12 22 6 12 22 8 25 26 8 25 26 5 7 5 7 10 14 10 14 16 34 17 35 3 7 3 7 3 7 16 17 16 17 16 17 8 10 8 10 9 23 24 9 23 24 11 13 11 13 2 25 26 2 25 26 2 25 26 3 14 3 14 15 29 15 29 18 30 18 30 19 31 19 31 20 32 20 32 1 18 1 18 15 33 15 33 14 33 14 33 4 34 4 34 4 35 4 -0.2603 179.6772 61.4485 -60.9449 -179.7518 -47.0484 -169.2325 71.2496 -177.1253 60.6905 -58.8274 67.7475 -53.3685 -171.79 -162.9596 75.9244 -42.4971 -179.1772 -0.604 7.0114 -174.4154 0.4694 -179.5775 174.2282 -5.8187 -0.0623 179.5974 0.2041 -179.7864 -167.4172 14.2368 -46.0343 135.6197 71.7355 -106.6106 -136.7981 44.638 104.0004 -74.5634 -14.353 167.0832 -179.714 0.4847 -1.1644 179.0343 17.6043 138.151 -102.6735 -162.6485 -42.1018 77.0736 -0.1881 -179.8794 -179.9634 0.3454 -47.7413 75.4471 -166.7264 -169.5541 -46.3657 71.4608 73.3394 -163.4722 -45.6457 -0.1719 179.87 179.5693 -0.3889 179.9367 -0.3067 0.2763 -179.967 -179.7088 0.2738 0.2385 -179.7789 -178.3172 2.688 0.2909 -178.7039 178.4498 -2.0929 -0.1609 179.2964 179.8984 -0.0346 0.146 -179.787 0.0109 -179.9946 -179.972 0.0225 179.9471 -0.0476 -0.1134 179.892 -0.1862 -179.8296 178.8167 -0.8267 -0.0927 179.8973 -179.5395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 AuxInfo=1/0/N:21,18,14,16,17,8,19,20,9,13,12,15,7,10,11,5,6,4,2,3,1/E:(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.2/rA:38ONNN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s6;s7;s2s8;s7;s3s10;s5;s10;s11;s1s13;s12;s12;s14s15;s4s16;s4s17;s1;s5;s8;s8;s9;s9;s2;s3;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.857223 0.000000 5.521598 3.788579 0.000000 10.175278 5.020011 5.127825 0.000000 7.430023 1.505009 2.575711 4.334460 0.000000 5.949924 2.446335 1.403083 5.061082 1.501253 0.000000 5.047902 2.823814 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4.221626 5.178747 8.670849 2.860398 5.146688 2.771122 9.759150 8.669845 4.092522 10.690037 9.744065 1.108449 8.377554 5.076757 5.307015 7.342624 7.461544 8.734261 7.289621 2.371100 6.143063 10.029889 8.014482 4.493972 11.589952 9.986890 1.808129 0.000000 2.048012 9.202371 7.439002 12.056904 9.077252 7.644877 6.528058 6.913972 8.410453 5.367083 6.097855 10.014290 3.953392 5.728938 3.333071 10.981062 10.143446 4.429721 11.933731 11.196804 1.100306 9.551258 6.413407 6.927428 8.582706 8.935840 10.202314 8.258002 3.675887 6.603474 11.137457 9.585134 4.457761 12.756236 11.499102 1.805007 1.805164 0.000000 0.6341091 0.1614589 0.1398995 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= 236 236 236 236 236 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 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= 12880 NPrTT= 66195 LenC2= 11191 LenP2D= 35973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.55D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -896.001925077241 -896.101150497144 -0.099225419903 -896.226412255398 -0.125261758254 -896.232774773652 -0.006362518253 -896.274605250618 -0.041830476966 -896.276785615036 -0.002180364418 -896.276913247393 -0.000127632357 -896.276960006567 -0.000046759174 -896.276962901194 -0.000002894627 -896.277077679533 -0.000114778339 -896.277083483776 -0.000005804242 -896.277082242988 0.000001240788 -896.277083728108 -0.000001485121 -896.277083761064 -0.000000032956 -896.277083761948 -0.000000000884 -896.277083761963 -0.000000000015 -896.277083762018 -0.000000000055 -896.277083762 17 8.924645915107e+02 -5.227525634824e+03 1.868135686063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.96218730e-01 1.24334055e+00 7.00256227e-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 7 7 7 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 0.012078942 -0.003925985 -0.001585070 0.013362263 -0.002312784 0.007895956 0.016310758 0.016716796 -0.008929128 -0.009729634 -0.008114652 -0.002641627 -0.003803794 0.006819150 -0.001571028 0.005036384 0.002022746 0.000392769 -0.004358466 -0.007947924 0.004270207 0.000277292 0.009883791 -0.007969025 -0.002486491 0.005904658 -0.008010928 -0.011330440 -0.008947724 0.004359601 -0.004845489 -0.000248921 0.002836896 0.005051146 0.005618856 0.012658853 -0.005348504 0.007149121 -0.001087054 -0.019779217 0.000322065 0.004301608 0.005266070 -0.020974199 0.005454033 -0.003344077 -0.003520108 0.001023904 0.002792712 0.001888297 -0.010609736 0.009088505 0.005599485 -0.003985717 -0.004841947 -0.005033760 0.001004054 0.000455230 -0.000338222 -0.004308203 0.007775048 -0.011397203 0.001765883 -0.002199312 -0.001834861 -0.004255887 -0.000567976 0.001594201 0.000835086 -0.000940424 0.002696444 0.001624982 0.000735253 -0.001188195 0.003339739 0.000638387 -0.002976397 0.002264992 -0.004880389 0.000579567 -0.002036996 -0.010308797 -0.011478332 0.004538609 0.004509789 0.006284912 -0.003042939 -0.001211085 -0.005827393 0.002135454 0.000676107 0.001533933 0.006757414 0.000230080 0.001015500 -0.000088810 0.002928314 -0.001614948 -0.000160251 -0.000296847 -0.000159872 -0.000101996 0.000041981 0.000041594 0.000421702 0.000781471 0.009355319 0.002910891 -0.001706754 0.005952446 -0.007388344 0.003943908 0.006862599 -0.003019892 0.020974199 0.006250839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.284896429747 -896.284918412513 -0.000021982766 -896.284918238908 0.000000173605 -896.284918580951 -0.000000342044 -896.284918606448 -0.000000025497 -896.284918616316 -0.000000009867 -896.284918616482 -0.000000000166 -896.284918616516 -0.000000000034 -896.284918616537 -0.000000000022 -896.284918617 9 8.918692727462e+02 -5.204619916009e+03 1.857015122993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.779616 -14.037522 -14.002318 -13.994848 -9.957649 -9.950363 -9.942467 -9.942224 -9.939079 -9.938169 -9.934036 -9.929613 -9.929299 -9.924005 -9.916696 -9.903782 -9.900720 -9.900489 -9.895384 -9.894085 -9.893609 -0.954182 -0.895569 -0.867597 -0.841663 -0.761549 -0.749349 -0.722670 -0.696888 -0.685499 -0.674306 -0.662461 -0.633646 -0.605042 -0.578097 -0.565434 -0.561789 -0.537110 -0.525666 -0.497286 -0.485723 -0.468378 -0.458821 -0.452173 -0.435432 -0.425009 -0.417819 -0.410039 -0.402848 -0.399076 -0.397521 -0.386414 -0.381067 -0.377677 -0.366684 -0.361777 -0.358042 -0.351926 -0.346242 -0.333533 -0.322226 -0.316998 -0.310609 -0.306525 -0.295053 -0.271034 -0.260230 -0.248119 -0.244397 -0.237577 -0.205406 -0.183524 -0.175215 -0.168826 -0.068350 -0.056886 -0.036857 0.002053 0.028495 0.050371 0.057168 0.060930 0.072778 0.089164 0.094314 0.097923 0.101577 0.106103 0.118115 0.124072 0.132224 0.137122 0.142644 0.145725 0.149413 0.150567 0.155217 0.163454 0.164069 0.173377 0.174069 0.179189 0.185016 0.192209 0.199279 0.201475 0.205698 0.215042 0.227180 0.230385 0.237234 0.240169 0.247960 0.254854 0.262464 0.269551 0.275976 0.277646 0.287393 0.290920 0.295444 0.300370 0.304509 0.310097 0.318919 0.325280 0.327246 0.335343 0.342074 0.346752 0.350726 0.356589 0.359911 0.364296 0.367068 0.375200 0.378479 0.383699 0.394842 0.395430 0.401939 0.411294 0.413319 0.416123 0.422265 0.428669 0.437400 0.439678 0.447580 0.457157 0.463461 0.475040 0.500743 0.511851 0.515571 0.517293 0.537659 0.540539 0.564226 0.568330 0.581560 0.596116 0.597141 0.603799 0.614860 0.618312 0.625988 0.636528 0.639972 0.655228 0.663561 0.671042 0.696007 0.711289 0.725010 0.759626 0.768794 0.793628 0.797317 0.826243 0.838840 0.847849 0.864066 0.874701 0.882197 0.899294 0.904933 0.920358 0.925025 0.933076 0.954446 0.962868 0.976234 0.980227 1.010454 1.029508 1.035934 1.056011 1.056272 1.086373 1.092427 1.106676 1.118418 1.128024 1.140291 1.144327 1.163649 1.175234 1.191927 1.201421 1.208589 1.239616 1.272428 1.280683 1.332948 1.345748 1.380434 1.426291 1.453560 1.482824 1.524259 1.597148 1.810335 22.303528 22.392280 22.506947 22.514169 22.521260 22.554318 22.566425 22.586140 22.618714 22.644428 22.671215 22.672238 22.690631 22.718164 22.733788 22.774294 22.834764 31.504275 31.510104 31.535657 41.573946 29.116594 22.044858 22.046813 22.048853 15.957621 15.957077 15.958381 15.955630 15.955541 15.954498 15.953640 15.953678 15.959269 15.953923 15.953399 15.955249 15.952467 15.956933 15.953670 15.953227 15.955154 2.534001 1.791391 1.817024 1.733210 1.589049 1.662223 1.639418 1.658738 1.635026 1.633179 1.696801 1.559585 1.671774 1.536429 1.526904 1.548738 1.646871 1.515844 1.435371 1.229217 1.489065 1.277167 1.493794 1.316152 1.311684 1.443712 1.307479 1.149576 1.244220 1.382539 1.237007 1.325045 1.258118 1.280730 1.287879 1.334725 1.232514 1.591292 1.253023 1.374201 1.315910 1.447138 1.424682 1.570932 2.048214 1.405083 1.393973 1.379308 1.203091 1.868776 1.664269 1.402114 1.663957 1.670348 1.406629 1.500077 1.731929 1.555084 1.652878 1.550943 1.398428 1.643932 1.179921 1.183977 1.126481 1.357665 1.273053 1.393423 1.562732 1.455874 1.543214 1.423257 1.310808 1.318279 1.434100 1.253174 1.491128 1.390837 1.219473 1.232182 1.320021 1.645028 1.516020 1.307668 1.595937 1.667571 1.442705 1.314656 1.347817 1.442904 1.333325 1.411345 1.500818 1.786064 1.496332 1.464485 0.979997 1.309486 1.715478 1.694162 1.898661 1.647767 1.581023 1.740128 1.591187 1.908887 1.516826 1.727134 1.667333 1.743959 1.987765 2.133775 2.036922 1.540329 1.836713 1.844479 1.691048 1.908439 2.036667 1.672636 2.162652 1.671173 1.941980 2.045782 2.543211 1.973855 1.983960 1.871917 2.226310 2.034428 2.203602 2.155958 2.409762 2.510772 1.594246 1.899793 2.012896 2.140693 2.458804 2.323944 2.538321 2.742217 2.385730 2.592787 2.063500 2.367786 2.419713 2.193272 2.436578 2.131468 2.268550 2.157115 2.232763 2.686003 2.385864 2.683195 2.544672 2.709222 2.417951 2.639628 2.573595 2.789288 2.569824 2.708863 2.745387 2.736163 2.830999 2.851317 2.857156 2.747364 2.968722 2.876892 2.833273 2.874883 3.035748 2.927855 2.587097 2.597292 2.666843 2.902818 2.703455 2.799768 2.838463 2.891801 2.709190 2.804499 2.670829 2.839826 2.796578 2.747590 2.846671 3.014381 3.102302 3.097767 3.012286 2.845471 2.921284 2.992338 3.555774 3.772754 3.615186 5.379652 57.409167 57.406085 57.407900 57.410270 57.390681 57.405874 57.405814 57.405571 57.411683 57.397942 57.396673 57.396801 57.387593 57.388545 57.401472 57.391837 57.387656 80.070314 80.072738 80.071909 105.841111 8.918692727462D+02 PT3289.600S Sat Nov 4 05:54:15 2017 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 N N N 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 -0.265045 -0.346598 -0.467931 0.005360 -0.335888 0.180291 0.153925 -0.485469 -0.444928 0.202702 0.172723 0.490115 -0.599834 -0.338528 0.314803 -0.420982 -0.291820 -0.358284 -0.342953 -0.354850 -0.538644 0.222876 0.207741 0.227746 0.197727 0.217709 0.266801 0.308172 0.254086 0.237505 0.248061 0.268753 0.254138 0.239413 0.240227 0.219067 0.220159 0.241656 0.00000 -9.95036 -9.94247 -9.94222 -9.93908 -9.93817 -9.93404 -9.92961 -9.92930 -9.92401 -9.91670 -9.90378 -9.90072 -9.90049 -9.89538 -9.89408 -9.89361 -0.95418 -0.89557 -0.86760 -0.84166 -0.76155 -0.74935 -0.72267 -0.69689 -0.68550 -0.67431 -0.66246 -0.63365 -0.60504 -0.57810 -0.56543 -0.56179 -0.53711 -0.52567 -0.49729 -0.48572 -0.46838 -0.45882 -0.45217 -0.43543 -0.42501 -0.41782 -0.41004 -0.40285 -0.39908 -0.39752 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.13233 0.85936 0.94475 0.90367 1.03105 1.12128 1.27592 0.25228 0.30716 0.44400 1.15934 0.83101 0.82763 0.80025 0.93286 0.91148 1.19993 0.12325 0.14039 0.44873 1.15910 0.83113 0.82076 0.75068 0.98558 0.99303 1.14839 0.16653 0.17605 0.44160 1.15982 0.83030 0.89574 0.74331 0.98733 0.96392 0.95531 0.26353 0.26306 -0.06005 1.17430 0.81397 0.72182 0.69188 0.88799 0.82415 0.90658 0.08254 0.03811 0.14644 1.17431 0.81390 0.75079 0.36009 0.92113 0.81126 0.85020 -0.08894 0.02705 0.20141 1.17425 0.81391 0.73813 0.42075 0.88632 0.89618 0.84531 -0.08090 -0.03913 0.19623 1.17424 0.81418 0.72278 0.64034 0.88735 0.87426 0.92004 0.11946 0.12911 0.19076 1.17435 0.81425 0.73127 0.63680 0.81811 0.87560 0.92688 0.08013 0.15237 0.22692 1.17429 0.81378 0.74582 0.47935 0.91754 0.88838 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0.50568 0.22366 0.49190 0.19440 0.51524 0.23901 0.51519 0.25182 0.51356 0.24449 0.50857 0.22037 0.51169 0.24140 0.51628 0.24373 0.51601 0.24357 0.51204 0.27162 0.51198 0.27063 0.51344 0.24507 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 N N N 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 -0.271795 -0.374886 -0.472856 -0.002278 -0.287778 0.178799 0.148960 -0.472540 -0.436652 0.189751 0.187896 0.470354 -0.578262 -0.342317 0.309456 -0.414883 -0.305632 -0.350941 -0.335346 -0.344801 -0.536887 0.218120 0.205847 0.227306 0.194760 0.217948 0.270662 0.313709 0.245755 0.232986 0.241945 0.271053 0.246912 0.239988 0.240419 0.216339 0.217391 0.241498 0.00000 5.03713982e-02 1.32136909e+00 6.12966439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1280 3.3586 1.5580 3.7046 -132.2602 -114.6805 -119.3935 0.7183 -13.3329 -6.4107 -10.1488 7.4309 2.7179 0.7183 -13.3329 -6.4107 128.1686 4.5532 -14.8667 12.8118 93.4675 10.8165 -24.2555 -8.5908 17.8657 4.8332 -8123.3248 -1741.4056 -540.2404 25.1414 -392.6595 -143.9052 -13.9445 13.4301 40.2471 -1682.5534 -1348.0863 -411.5141 -121.5223 -36.4272 18.9343 0 -896.2849186 4.512E-9 3.485E-5 -7.5453836,5.5246824,2.0207013,0.5340191,-9.9126911,-4.7661735 C01 [X(C17H17N3O1)] 0.0503714 1.3213691 0.6129664 @ -0.000045390 -0.000042744 0.000026168 0.000028575 -0.000058491 -0.000087807 0.000028927 0.000038678 0.000031065 0.000004701 -0.000001485 -0.000033501 0.000098370 -0.000004281 0.000121094 -0.000061068 -0.000021433 -0.000051957 0.000058116 0.000046475 0.000025675 -0.000020206 -0.000010843 0.000025963 0.000052812 0.000083027 0.000038112 -0.000055348 -0.000041483 -0.000027540 0.000027596 0.000055950 -0.000012568 -0.000044758 -0.000007426 -0.000080997 -0.000006827 -0.000034287 0.000006680 0.000061938 -0.000013671 0.000002488 0.000091931 0.000029312 -0.000035884 -0.000006956 -0.000040873 0.000006308 0.000007607 0.000008010 0.000008262 -0.000110269 -0.000010787 0.000034045 0.000011007 0.000010514 0.000019599 -0.000036695 -0.000035661 0.000031046 0.000019350 0.000020141 -0.000009124 -0.000023715 -0.000007915 -0.000049714 0.000010921 0.000001684 -0.000016874 -0.000009275 -0.000003881 0.000004637 0.000000545 -0.000012426 -0.000016786 -0.000014187 -0.000008877 -0.000007070 -0.000058052 0.000032078 0.000018046 -0.000011858 -0.000019956 0.000008584 0.000010283 0.000021651 -0.000011203 -0.000013599 -0.000002009 0.000006637 -0.000001581 0.000012688 0.000019340 -0.000006021 0.000005180 0.000003668 0.000029021 0.000002775 -0.000004066 0.000004211 0.000004407 0.000009293 0.000011069 0.000001119 -0.000001824 -0.000011842 0.000011043 0.000008614 -0.000015782 0.000002046 -0.000010896 -0.000003550 -0.000008248 0.000002488 262.20139999999986 AuxInfo=1/0/N:21,18,14,16,17,8,19,20,9,13,12,15,7,10,11,5,6,4,2,3,1/E:(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.2/rA:38ONNN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s6;s7;s2s8;s7;s3s10;s5;s10;s11;s1s13;s12;s12;s14s15;s4s16;s4s17;s1;s5;s8;s8;s9;s9;s2;s3;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000201235 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:21,18,14,16,17,8,19,20,9,13,12,15,7,10,11,5,6,4,2,3,1/E:(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.2/rA:38ONNN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s6;s7;s2s8;s7;s3s10;s5;s10;s11;s1s13;s12;s12;s14s15;s4s16;s4s17;s1;s5;s8;s8;s9;s9;s2;s3;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11796.inp" -scrdir="/scratch/" chk=000201235-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 000201235 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 14 14 14 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 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 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 0 2 2 2 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 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| 0.000156 0.000042 0.022311 0.005664 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.958772e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1559.4505929548 244 572 244 74 74 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 0 262.20139999999986 AuxInfo=1/0/N:21,18,14,16,17,8,19,20,9,13,12,15,7,10,11,5,6,4,2,3,1/E:(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.2/rA:38ONNN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s6;s7;s2s8;s7;s3s10;s5;s10;s11;s1s13;s12;s12;s14s15;s4s16;s4s17;s1;s5;s8;s8;s9;s9;s2;s3;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.889922 0.000000 5.593484 3.749327 0.000000 10.295384 5.121813 5.161262 0.000000 7.516314 1.484357 2.579885 4.392715 0.000000 6.020776 2.409978 1.400929 5.135996 1.514766 0.000000 5.111772 2.794399 2.286971 6.325914 2.589420 1.394014 0.000000 5.872385 2.489770 3.722233 6.999034 3.073866 2.536395 1.508451 0.000000 7.317412 1.485230 4.166481 6.564897 2.503189 2.786126 2.486419 1.548755 0.000000 3.760945 4.210571 2.292869 7.012608 3.760154 2.285066 1.448954 2.694001 3.894594 0.000000 4.206115 4.637316 1.403936 6.365677 3.738821 2.278679 2.322971 3.809978 4.699923 1.439520 0.000000 8.346734 2.480700 3.059825 2.861618 1.531380 2.524666 3.743525 4.344579 3.832114 4.702924 4.361529 0.000000 2.497101 5.403856 3.635292 8.328309 5.133490 3.691676 2.636188 3.420083 4.840354 1.422910 2.474936 6.095129 0.000000 3.694300 6.041388 2.559601 7.183161 5.078634 3.666049 3.672954 5.112926 6.090839 2.491792 1.412122 5.535846 2.888552 0.000000 1.412088 6.624849 4.182309 8.947779 6.151838 4.645080 3.843506 4.802408 6.176867 2.429704 2.800056 6.959410 1.410014 2.465080 0.000000 9.197057 3.690391 3.640875 2.449641 2.567309 3.503213 4.856122 5.591331 4.991275 5.658168 5.031983 1.415066 7.074461 6.024262 7.787927 0.000000 8.554590 2.959770 3.761250 2.452921 2.566464 3.245536 4.191248 4.657586 4.334427 5.088514 4.854589 1.416726 6.368806 5.964550 7.227756 2.424954 0.000000 2.382124 6.895426 3.772461 8.445257 6.133110 4.639359 4.247962 5.499889 6.705468 2.829117 2.413898 6.727740 2.478045 1.404907 1.428993 7.341449 7.058175 0.000000 10.109980 4.833996 4.660231 1.365105 3.858039 4.694297 6.018885 6.773018 6.225495 6.721188 5.984528 2.442023 8.104633 6.821297 8.718795 1.415789 2.767531 8.160361 0.000000 9.550838 4.318316 4.748060 1.370578 3.851902 4.508411 5.513706 6.051541 5.727751 6.265164 5.839502 2.437125 7.518518 6.769103 8.240235 2.762271 1.411019 7.915078 2.328699 0.000000 1.460592 8.103333 6.427318 11.053760 7.987638 6.567652 5.431162 5.827518 7.324381 4.299526 5.121390 8.947022 2.878512 4.911633 2.450724 9.935264 9.098273 3.722177 10.914250 10.186692 0.000000 7.965521 2.171719 2.958645 4.847564 1.122868 2.147728 3.206580 3.677908 2.899204 4.282629 4.151613 2.149162 5.640310 5.417573 6.602441 2.613839 3.447237 6.513424 4.022418 4.580698 8.472321 0.000000 5.599169 3.435627 4.400707 8.070040 3.994831 3.360554 2.172770 1.108072 2.181862 2.967581 4.246092 5.361862 3.310350 5.421725 4.698816 6.540820 5.755448 5.589138 7.777442 7.151395 5.360700 4.406652 0.000000 6.026138 2.848114 4.282017 7.054095 3.634168 3.155691 2.164732 1.108285 2.183450 3.148341 4.297836 4.646690 3.687869 5.535592 5.052072 6.002780 4.621210 5.830218 7.041545 5.952192 5.870148 4.436577 1.784034 0.000000 7.472216 2.169052 4.306013 7.052407 2.761623 3.046408 2.849973 2.179895 1.117863 4.130351 4.848478 4.228747 5.061842 6.193345 6.338777 5.168255 5.014759 6.821318 6.507413 6.385298 7.511718 2.715725 2.417726 3.083310 0.000000 8.034293 2.105122 5.231502 7.155734 3.423068 3.840718 3.441166 2.192054 1.104776 4.808208 5.722449 4.584997 5.602649 7.102546 6.986565 5.765907 4.901160 7.634708 6.921491 6.242908 7.874937 3.816469 2.599639 2.437461 1.795109 0.000000 8.913108 1.027099 4.598540 5.083691 2.090369 3.327632 3.812891 3.391453 2.109881 5.229369 5.593689 2.717259 6.424181 6.987776 7.647828 3.732041 3.174243 7.891894 4.785375 4.375386 9.104071 2.483574 4.250093 3.680896 2.609837 2.341361 0.000000 6.336959 4.236289 1.018111 4.595933 2.876657 2.154598 3.261414 4.638008 4.889523 3.276932 2.163729 2.915247 4.566198 2.933116 4.944609 3.119737 3.683699 4.292794 3.993958 4.428923 7.283323 3.114255 5.365875 5.169949 4.993305 5.944968 4.949062 0.000000 2.794653 5.544247 4.479918 8.964641 5.556244 4.245239 2.966866 3.248091 4.750075 2.187246 3.469005 6.626495 1.093912 3.982453 2.192810 7.716943 6.836598 3.476685 8.787674 8.053749 2.582680 6.087265 2.882490 3.386023 5.011537 5.336389 6.534345 5.460339 0.000000 4.555841 6.616170 2.908064 7.028155 5.484113 4.221750 4.517211 6.005904 6.839088 3.491794 2.196342 5.717337 3.983922 1.095430 3.458127 5.966393 6.180056 2.173763 6.618191 6.802973 5.867285 5.737689 6.389376 6.446275 6.905067 7.885326 7.498755 2.898195 5.077831 0.000000 9.332715 4.020973 3.762424 3.427020 2.793818 3.698906 5.062129 5.825749 5.144731 5.828095 5.153224 2.189448 7.241980 6.104594 7.923432 1.096809 3.431424 7.438018 2.181677 3.858147 10.097594 2.381383 6.661017 6.410664 5.081573 5.973675 4.041023 3.209430 7.905302 6.002853 0.000000 8.140728 2.706516 3.945573 3.437836 2.768547 3.222546 3.823309 4.068768 3.910726 4.767916 4.814315 2.175291 5.927126 5.977021 6.882498 3.420477 1.093963 6.906811 3.861246 2.190127 8.543494 3.818490 5.175011 3.817583 4.774955 4.354480 3.052947 4.125780 6.260741 6.359868 4.345417 0.000000 2.535038 7.970786 4.715830 9.209077 7.159314 5.683456 5.341412 6.584857 7.797513 3.922048 3.420689 7.674660 3.446636 2.182528 2.168408 8.197348 7.982873 1.093952 8.934378 8.744771 3.993133 7.506929 6.636340 6.890110 7.890788 8.726019 8.960968 5.103858 4.353443 2.524023 8.273533 7.867795 0.000000 10.877202 5.792846 5.401110 2.089414 4.752809 5.571744 6.935682 7.742206 7.152024 7.571170 6.719903 3.442963 8.954625 7.441584 9.486887 2.189435 3.863322 8.819350 1.096228 3.305971 11.753329 4.728376 8.711246 8.074206 7.329113 7.863761 5.688882 4.617866 9.688241 7.107352 2.524662 4.956777 9.526750 0.000000 9.932295 5.014748 5.538214 2.091105 4.747584 5.292612 6.140673 6.589518 6.368310 6.837219 6.488881 3.439090 7.988687 7.356434 8.688500 3.857690 2.185139 8.410227 3.302814 1.095950 10.520568 5.568245 7.694856 6.315404 7.139193 6.775375 5.067937 5.281874 8.471567 7.413334 4.953022 2.542026 9.206600 4.172981 0.000000 2.132502 7.823447 6.408793 11.186459 7.771870 6.414480 5.217094 5.467736 6.892592 4.228022 5.184757 8.878651 2.864459 5.153485 2.775342 9.865893 9.156579 4.098722 10.948049 10.336247 1.108562 8.155511 4.829455 5.645661 6.957151 7.412074 8.794447 7.314350 2.374227 6.150324 9.941610 8.614970 4.500190 11.781671 10.748903 0.000000 2.131957 7.746512 6.404322 10.709756 7.770278 6.407807 5.211439 5.462520 7.001745 4.221626 5.178748 8.670849 2.860398 5.146688 2.771122 9.759150 8.669845 4.092522 10.690037 9.744065 1.108448 8.377554 5.076758 5.307015 7.342624 7.461544 8.734260 7.289621 2.371101 6.143063 10.029889 8.014481 4.493971 11.589951 9.986890 1.808130 0.000000 2.048012 9.202371 7.439002 12.056904 9.077252 7.644878 6.528058 6.913972 8.410452 5.367083 6.097855 10.014290 3.953392 5.728938 3.333070 10.981062 10.143446 4.429721 11.933730 11.196805 1.100306 9.551258 6.413408 6.927428 8.582707 8.935840 10.202314 8.258002 3.675887 6.603473 11.137457 9.585133 4.457761 12.756236 11.499101 1.805007 1.805164 0.000000 C17H17N3O 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 0 262.20139999999986 AuxInfo=1/0/N:21,18,14,16,17,8,19,20,9,13,12,15,7,10,11,5,6,4,2,3,1/E:(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.2/rA:38ONNN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s6;s7;s2s8;s7;s3s10;s5;s10;s11;s1s13;s12;s12;s14s15;s4s16;s4s17;s1;s5;s8;s8;s9;s9;s2;s3;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6341090 0.1614589 0.1398995 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= 12880 NPrTT= 66195 LenC2= 11191 LenP2D= 35973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.55D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -896.023854238438 -896.117896942821 -0.094042704383 -896.236047547501 -0.118150604680 -896.237150497994 -0.001102950494 -896.282253870328 -0.045103372334 -896.284586816273 -0.002332945945 -896.284739605104 -0.000152788831 -896.284786530105 -0.000046925001 -896.284789653009 -0.000003122904 -896.284891571884 -0.000101918875 -896.284896730601 -0.000005158717 -896.284895683700 0.000001046901 -896.284896961446 -0.000001277746 -896.284896980549 -0.000000019103 -896.284896981275 -0.000000000726 -896.284896981349 -0.000000000074 -896.284896981337 0.000000000012 -896.284896981 17 8.918693865879e+02 -5.204620098177e+03 1.857015221653e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.63D+02 1.37D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.82D+02 2.43D+00. 114 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 8.90D-01 6.57D-02. 114 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 6.68D-04 2.48D-03. 81 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.16D-07 3.10D-05. 11 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 7.00D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.94D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 551 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.615 -10.429 197.233 -12.784 11.149 144.248 485.386 -28.209 380.429 -39.516 35.529 284.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4632S Sat Nov 4 06:13:43 2017 -18.77962 -14.03752 -14.00231 -13.99485 -9.95765 -9.95036 -9.94247 -9.94222 -9.93908 -9.93817 -9.93403 -9.92961 -9.92930 -9.92401 -9.91669 -9.90378 -9.90072 -9.90049 -9.89538 -9.89408 -9.89361 -0.95418 -0.89557 -0.86759 -0.84166 -0.76155 -0.74935 -0.72267 -0.69689 -0.68550 -0.67431 -0.66246 -0.63365 -0.60504 -0.57810 -0.56543 -0.56179 -0.53711 -0.52566 -0.49729 -0.48572 -0.46838 -0.45882 -0.45217 -0.43543 -0.42501 -0.41782 -0.41004 -0.40285 -0.39907 -0.39752 -0.38641 -0.38107 -0.37767 -0.36668 -0.36178 -0.35804 -0.35192 -0.34624 -0.33353 -0.32223 -0.31700 -0.31061 -0.30652 -0.29505 -0.27103 -0.26023 -0.24812 -0.24440 -0.23758 -0.20540 -0.18353 -0.17521 -0.16883 -0.06835 -0.05689 -0.03686 0.00206 0.02850 0.05037 0.05717 0.06093 0.07278 0.08916 0.09432 0.09793 0.10158 0.10610 0.11812 0.12407 0.13222 0.13713 0.14265 0.14573 0.14941 0.15057 0.15522 0.16346 0.16407 0.17337 0.17407 0.17919 0.18502 0.19221 0.19928 0.20147 0.20569 0.21504 0.22718 0.23038 0.23724 0.24017 0.24795 0.25486 0.26246 0.26956 0.27600 0.27764 0.28741 0.29093 0.29545 0.30037 0.30451 0.31010 0.31893 0.32528 0.32724 0.33535 0.34207 0.34675 0.35073 0.35659 0.35992 0.36430 0.36706 0.37521 0.37848 0.38371 0.39488 0.39545 0.40195 0.41131 0.41333 0.41613 0.42227 0.42868 0.43740 0.43968 0.44758 0.45717 0.46347 0.47505 0.50075 0.51186 0.51557 0.51730 0.53766 0.54055 0.56422 0.56834 0.58156 0.59613 0.59714 0.60381 0.61486 0.61829 0.62599 0.63653 0.63997 0.65523 0.66356 0.67104 0.69601 0.71129 0.72499 0.75962 0.76879 0.79363 0.79732 0.82624 0.83884 0.84783 0.86406 0.87469 0.88221 0.89930 0.90493 0.92036 0.92502 0.93308 0.95445 0.96287 0.97623 0.98023 1.01045 1.02951 1.03593 1.05601 1.05627 1.08637 1.09243 1.10668 1.11842 1.12805 1.14030 1.14433 1.16364 1.17523 1.19193 1.20140 1.20859 1.23960 1.27244 1.28069 1.33294 1.34575 1.38044 1.42630 1.45357 1.48284 1.52425 1.59715 1.81034 22.30353 22.39228 22.50695 22.51417 22.52126 22.55432 22.56643 22.58614 22.61872 22.64443 22.67122 22.67224 22.69063 22.71816 22.73379 22.77430 22.83477 31.50428 31.51010 31.53566 41.57395 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 N N N 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 -0.271803 -0.374881 -0.472820 -0.002311 -0.287785 0.178787 0.148951 -0.472530 -0.436607 0.189864 0.187779 0.470357 -0.578314 -0.342300 0.309536 -0.414908 -0.305687 -0.350956 -0.335303 -0.344742 -0.536898 0.218124 0.205846 0.227294 0.194751 0.217936 0.270665 0.313705 0.245737 0.232974 0.241946 0.271068 0.246911 0.239979 0.240406 0.216334 0.217394 0.241500 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 O N N N C C C C C C C C C C C C C C C C C -0.271803 -0.104216 -0.159115 -0.002311 -0.069661 0.178787 0.148951 -0.039389 -0.023920 0.189864 0.187779 0.470357 -0.332577 -0.109325 0.309536 -0.172961 -0.034619 -0.104045 -0.095325 -0.104336 0.138331 0.00000 -5.09639208e-02 1.28352376e+00 -6.88635036e-01 2.87615297e+02 -1.04290128e+01 1.97232758e+02 -1.27837500e+01 1.11494397e+01 1.44248433e+02 -10.4921 -6.8004 -2.7764 -0.0004 0.0004 0.0006 27.4631 31.2385 45.2675 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 27.3954 31.2336 45.2586 78.4260 97.6954 130.4981 143.8476 180.4859 201.7744 209.5879 248.6470 267.9042 280.7900 292.8748 328.5709 366.3359 369.2481 381.0798 427.4500 439.4175 476.0699 490.0730 497.4249 532.6608 553.9638 579.8841 592.9421 623.3305 638.2177 658.9577 665.8335 708.8498 744.9549 751.4197 760.5686 798.3307 803.2349 824.8180 837.8241 839.3827 845.3185 893.7980 907.6057 915.7862 933.4061 958.0574 966.7401 982.2100 986.9371 997.3317 1015.5230 1055.2704 1058.0427 1077.5065 1111.9527 1114.4034 1133.4408 1146.7290 1156.3613 1184.7106 1194.4326 1203.7925 1218.4144 1219.4177 1228.2872 1246.0624 1260.2698 1277.1890 1295.8405 1314.1125 1315.6560 1337.2302 1345.1970 1371.8451 1401.4387 1410.5588 1428.9620 1441.6199 1453.0778 1457.8758 1461.8226 1462.9616 1469.3545 1473.7549 1477.1201 1481.8376 1559.6160 1580.4198 1583.3463 1600.7873 1634.2521 2807.4538 2878.6787 2949.3521 2969.1050 3019.8254 3032.4924 3047.4670 3117.9285 3118.7219 3134.2392 3135.8061 3143.6003 3155.2345 3170.7386 3171.2864 3468.1617 3599.2236 4.2690 4.7346 4.7827 3.5202 4.3957 4.1942 3.7612 2.6885 3.3092 4.1372 1.4732 3.8720 3.0981 4.6924 2.8937 4.9308 2.7386 5.7309 2.8133 4.5135 3.0409 2.5054 1.4120 3.8949 3.4508 3.6540 4.9797 3.5253 2.1394 6.7102 5.9878 3.2846 3.4978 3.0570 3.4970 3.4874 1.5469 3.2836 1.9795 2.0523 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