Gaussian 09 GINC-KIMIK2032 CBGUSER 000026393 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.16319999999996 0 1 AuxInfo=1/0/N:15,16,5,6,13,14,8,3,4,7,11,9,10,12,2,1/E:(3,4)(8,9)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3/rA:34NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s7;s8;s9;s2s9;s2s10;s10;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5191.inp" -scrdir="/scratch/" chk=000026393.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026393 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 3 4 7 11 12 30 5 17 18 6 19 20 6 21 22 23 24 8 25 26 9 27 28 10 11 12 13 29 14 15 31 16 32 16 33 34 1.4626 1.4626 1.4554 1.3692 1.3767 1.0106 1.5214 1.0945 1.0976 1.5216 1.0977 1.0942 1.5255 1.0964 1.0947 1.0947 1.0965 1.528 1.0984 1.098 1.5094 1.0965 1.0986 1.4041 1.3573 1.3965 1.409 1.081 1.3994 1.3996 1.0863 1.3978 1.0848 1.3935 1.0868 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 4 11 11 12 1 1 1 5 5 17 1 1 1 6 6 19 3 3 3 6 6 21 4 4 4 5 5 23 1 1 1 8 8 25 7 7 7 9 9 27 8 8 10 9 9 12 2 2 9 2 2 10 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 7 7 12 30 30 5 17 18 17 18 18 6 19 20 19 20 20 6 21 22 21 22 22 5 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 11 11 12 13 13 9 29 29 10 14 14 15 31 31 16 32 32 16 33 33 15 34 34 105.0445 112.4414 112.4431 110.1769 124.9515 124.8717 102.9238 112.1976 111.745 111.6036 109.7195 108.5853 102.9646 111.9373 113.0477 109.7355 110.2156 108.81 105.1552 110.7979 111.5316 109.7574 111.7534 107.8611 105.1675 111.4932 110.8789 111.7138 109.7366 107.8674 110.953 111.4219 109.1342 110.0422 108.6358 106.5118 113.0981 111.2142 109.691 107.7137 108.7063 106.1457 125.5086 124.6109 109.8804 106.0057 135.2184 118.7759 106.8201 120.6588 132.5211 107.1169 130.2263 122.6568 119.1947 120.9782 119.827 117.5533 121.4676 120.9792 120.7865 119.5174 119.696 121.0328 119.411 119.5562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 12 12 30 30 11 11 30 30 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 1 25 25 25 26 26 26 7 7 27 27 28 28 8 8 11 11 8 8 10 10 9 9 13 13 9 9 12 12 2 2 10 10 10 10 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 17 18 5 17 18 6 19 20 6 19 20 8 25 26 8 25 26 9 29 9 29 10 14 10 14 6 21 22 6 21 22 6 21 22 5 23 24 5 23 24 5 23 24 4 23 24 4 23 24 4 23 24 9 27 28 9 27 28 9 27 28 10 11 10 11 10 11 12 13 12 13 2 29 2 29 2 14 2 14 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 -42.2655 -162.3729 75.395 -164.8618 75.0308 -47.2014 42.1294 -75.6637 161.0306 164.7247 46.9316 -76.3742 -177.0543 59.9588 -57.3818 64.6223 -58.3646 -175.7052 -0.01 179.9566 -179.9883 -0.0218 0.0224 -179.9911 -179.9992 -0.0127 25.2279 -93.2947 146.5358 145.7438 27.2211 -92.9483 -93.8523 147.625 27.4556 -24.8746 -146.1209 93.6723 94.458 -26.7883 -146.995 -145.7308 93.0229 -27.1839 -0.217 120.8849 -119.5288 119.0028 -119.8953 -0.309 -121.3798 -0.2779 119.3084 178.0925 -60.5503 56.5618 -58.128 63.2291 -179.6587 58.1226 179.4797 -63.4081 90.0307 -89.9979 -33.2811 146.6902 -147.8857 32.0857 179.9948 -0.0179 0.0199 -179.9928 -179.9816 0.0574 -0.0065 -179.9674 -0.0252 179.987 179.9849 -0.0028 -179.9844 -0.0821 0.0018 179.904 -179.9816 0.0081 0.003 179.9928 -0.001 179.9767 -179.9044 0.0733 -0.0022 -179.9907 -179.9921 0.0195 0.0013 179.9897 -179.9763 0.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7873 LenP2D= 26024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.03D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00401 0.00507 0.00834 0.00969 0.01553 0.01967 0.02018 0.02048 0.02081 0.02083 0.02101 0.02112 0.02129 0.02136 0.02144 0.02157 0.02357 0.02596 0.03521 0.03952 0.04208 0.04325 0.04583 0.05050 0.05176 0.05516 0.05597 0.05643 0.06022 0.06093 0.06250 0.07109 0.07322 0.08268 0.08348 0.08907 0.09287 0.09442 0.09664 0.11524 0.12821 0.12881 0.14711 0.15493 0.15989 0.15999 0.16000 0.16004 0.16032 0.20324 0.20675 0.21880 0.22027 0.22224 0.22689 0.23209 0.24440 0.24679 0.26307 0.28279 0.28800 0.29011 0.30861 0.32403 0.33775 0.33882 0.33911 0.33958 0.33973 0.34079 0.34086 0.34179 0.34277 0.34297 0.34338 0.34533 0.34623 0.34863 0.35165 0.35219 0.35276 0.35426 0.36017 0.39092 0.40101 0.41410 0.41618 0.44279 0.45441 0.45886 0.45980 0.46441 0.48566 0.50760 0.52559 RFO step: Lambda=-5.04653503D-08. 1 2 3 0.00217920 0.00000246 0.00000000 0.00000176 0.00000025 0.00000025 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.80995 2.80983 2.78971 2.65569 2.64445 1.92207 2.92853 2.08784 2.11949 2.93308 2.12139 2.08575 2.96182 2.08505 2.08638 2.08644 2.08488 2.93188 2.12010 2.09089 2.85178 2.09409 2.08950 2.75132 2.63567 2.72357 2.68554 2.05763 2.66975 2.66127 2.07147 2.66412 2.07120 2.69699 2.07081 2.07092 1.82622 1.98714 2.01361 1.90445 2.18868 2.18996 1.81281 1.92939 1.94510 1.97621 1.92037 1.88079 1.81349 1.93945 1.94109 1.92515 1.96530 1.88009 1.82457 1.92734 1.94431 1.92477 1.96290 1.88045 1.82941 1.94045 1.92781 1.96198 1.92558 1.87923 1.96145 1.94576 1.88816 1.90802 1.89319 1.86385 1.96937 1.90454 1.88160 1.91099 1.93122 1.86281 2.21325 2.21362 1.85627 1.87816 2.33194 2.07304 1.91789 2.11180 2.25349 1.86802 2.27769 2.13747 2.07804 2.10399 2.10115 2.04939 2.12429 2.10950 2.11365 2.09084 2.07869 2.11476 2.08469 2.08373 -0.73397 -2.85907 1.33291 -2.94787 1.21021 -0.88099 0.71974 -1.35039 2.83839 2.91718 0.84704 -1.24736 -2.99304 1.14101 -0.90334 1.17783 -0.97130 -3.01565 0.00220 -3.13438 3.12902 -0.00755 -0.00154 3.13491 -3.12835 0.00810 0.44984 -1.62016 2.57413 2.54346 0.47345 -1.61544 -1.63400 2.57919 0.49029 -0.41687 -2.54093 1.65709 1.66307 -0.46099 -2.54616 -2.51926 1.63987 -0.44531 -0.01990 2.09000 -2.09535 2.05185 -2.12144 -0.02361 -2.13190 -0.02201 2.07583 3.09605 -1.05868 0.95816 -1.01698 1.11148 3.12831 1.00927 3.13773 -1.12862 1.26557 -1.86387 -0.85924 2.29450 -2.90775 0.24598 -3.13054 0.02168 0.00092 -3.13004 3.12956 -0.01757 -0.00190 3.13415 0.00037 -3.13658 3.13319 -0.00377 3.13157 -0.00661 0.00154 -3.13664 -3.13370 0.00648 0.00207 -3.14094 0.00222 -3.14004 3.14040 -0.00186 0.00180 -3.14154 -3.13840 0.00145 -0.00400 3.13933 3.13825 -0.00160 0.00002 0.00003 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00009 0.00008 -0.00001 0.00004 0.00000 -0.00007 0.00004 0.00009 0.00004 0.00007 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00008 0.00014 0.00002 -0.00005 0.00007 -0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00013 -0.00024 0.00000 0.00000 -0.00004 0.00004 -0.00013 -0.00005 0.00012 0.00011 0.00002 -0.00007 -0.00003 0.00002 -0.00013 -0.00002 0.00018 -0.00002 0.00001 -0.00008 -0.00005 0.00002 0.00000 0.00009 0.00010 -0.00017 -0.00001 -0.00004 0.00008 0.00003 0.00007 -0.00007 -0.00026 0.00009 0.00014 0.00002 -0.00006 0.00005 -0.00002 0.00008 -0.00003 -0.00001 0.00018 -0.00018 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00010 -0.00010 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0.00005 0.00009 -0.00005 0.00001 0.00000 -0.00006 0.00000 0.00001 0.00011 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00010 -0.00002 0.00001 -0.00005 -0.00001 0.00006 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00008 0.00002 -0.00006 0.00001 -0.00003 0.00003 -0.00006 -0.00007 -0.00005 0.00007 0.00011 0.00000 0.00016 -0.00004 -0.00020 0.00003 0.00006 -0.00001 -0.00005 -0.00006 0.00014 -0.00006 -0.00003 0.00004 0.00001 -0.00007 0.00019 -0.00011 0.00004 -0.00005 -0.00016 -0.00008 0.00020 -0.00003 0.00004 0.00005 -0.00001 -0.00011 0.00002 0.00004 0.00003 0.00004 0.00011 -0.00011 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00006 -0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00037 -0.00038 -0.00030 -0.00025 -0.00026 -0.00018 -0.00042 -0.00053 -0.00035 -0.00049 -0.00060 -0.00043 -0.00060 -0.00038 -0.00052 -0.00046 -0.00024 -0.00038 0.00010 0.00006 0.00044 0.00039 -0.00019 -0.00009 -0.00052 -0.00042 0.00102 0.00115 0.00104 0.00093 0.00106 0.00095 0.00106 0.00118 0.00107 0.00101 0.00117 0.00115 0.00107 0.00123 0.00121 0.00112 0.00128 0.00126 -0.00123 -0.00137 -0.00147 -0.00135 -0.00149 -0.00160 -0.00136 -0.00150 -0.00160 -0.00040 -0.00043 -0.00044 -0.00065 -0.00068 -0.00068 -0.00058 -0.00061 -0.00061 -0.00002 -0.00003 0.00009 0.00009 0.00001 0.00001 -0.00015 -0.00003 -0.00014 -0.00002 0.00003 0.00008 0.00003 0.00008 0.00021 0.00012 0.00011 0.00002 -0.00001 -0.00009 0.00012 0.00004 -0.00025 -0.00005 -0.00014 0.00006 -0.00014 -0.00016 -0.00006 -0.00008 0.00012 0.00018 -0.00008 -0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00008 0.00014 0.00017 -0.00006 0.00005 0.00000 -0.00014 0.00004 0.00010 0.00016 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00018 0.00012 0.00003 -0.00010 0.00006 0.00002 0.00001 0.00003 0.00002 -0.00003 0.00002 -0.00006 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00006 -0.00022 -0.00006 0.00001 -0.00007 0.00007 -0.00019 -0.00012 0.00007 0.00018 0.00014 -0.00008 0.00013 -0.00002 -0.00033 0.00001 0.00024 -0.00003 -0.00004 -0.00014 0.00009 -0.00004 -0.00002 0.00013 0.00011 -0.00024 0.00018 -0.00014 0.00012 -0.00002 -0.00009 -0.00015 -0.00006 0.00006 0.00019 0.00008 -0.00007 -0.00006 -0.00001 0.00012 -0.00001 0.00003 0.00029 -0.00030 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00016 -0.00016 -0.00001 0.00005 -0.00003 0.00004 -0.00008 0.00004 0.00006 -0.00005 -0.00001 -0.00002 0.00007 -0.00005 -0.00003 0.00005 -0.00002 -0.00053 -0.00057 -0.00044 -0.00035 -0.00039 -0.00026 -0.00078 -0.00086 -0.00059 -0.00106 -0.00114 -0.00087 -0.00092 -0.00082 -0.00078 -0.00077 -0.00066 -0.00063 0.00003 -0.00036 0.00081 0.00042 -0.00007 -0.00003 -0.00085 -0.00081 0.00158 0.00171 0.00157 0.00141 0.00154 0.00140 0.00153 0.00167 0.00153 0.00173 0.00197 0.00203 0.00179 0.00202 0.00208 0.00192 0.00216 0.00222 -0.00201 -0.00230 -0.00234 -0.00221 -0.00251 -0.00254 -0.00208 -0.00238 -0.00242 -0.00117 -0.00111 -0.00111 -0.00139 -0.00133 -0.00133 -0.00117 -0.00110 -0.00110 -0.00194 -0.00205 -0.00190 -0.00202 -0.00200 -0.00212 -0.00016 -0.00030 -0.00006 -0.00021 0.00012 0.00055 0.00002 0.00045 0.00008 0.00005 0.00020 0.00016 0.00014 0.00010 -0.00002 -0.00005 -0.00025 -0.00007 -0.00021 -0.00002 -0.00008 -0.00010 -0.00004 -0.00006 0.00011 0.00011 -0.00007 -0.00007 0.00003 0.00003 0.00005 0.00005 2.81003 2.80998 2.78988 2.65563 2.64450 1.92207 2.92839 2.08788 2.11959 2.93324 2.12143 2.08578 2.96181 2.08505 2.08639 2.08645 2.08489 2.93170 2.12022 2.09092 2.85168 2.09415 2.08952 2.75133 2.63570 2.72360 2.68552 2.05765 2.66970 2.66125 2.07148 2.66413 2.07123 2.69701 2.07082 2.07092 1.82627 1.98692 2.01354 1.90446 2.18861 2.19002 1.81262 1.92927 1.94517 1.97639 1.92051 1.88071 1.81362 1.93943 1.94076 1.92515 1.96554 1.88007 1.82453 1.92720 1.94440 1.92473 1.96287 1.88059 1.82952 1.94021 1.92799 1.96183 1.92570 1.87921 1.96135 1.94561 1.88811 1.90808 1.89338 1.86393 1.96929 1.90449 1.88159 1.91111 1.93121 1.86284 2.21355 2.21332 1.85627 1.87815 2.33196 2.07303 1.91790 2.11196 2.25332 1.86800 2.27773 2.13744 2.07808 2.10392 2.10118 2.04945 2.12424 2.10949 2.11363 2.09091 2.07865 2.11472 2.08475 2.08371 -0.73450 -2.85964 1.33247 -2.94822 1.20983 -0.88125 0.71896 -1.35125 2.83780 2.91612 0.84591 -1.24823 -2.99397 1.14019 -0.90412 1.17706 -0.97197 -3.01628 0.00223 -3.13473 3.12983 -0.00713 -0.00161 3.13488 -3.12920 0.00729 0.45142 -1.61845 2.57570 2.54487 0.47500 -1.61404 -1.63246 2.58085 0.49182 -0.41513 -2.53896 1.65912 1.66486 -0.45896 -2.54408 -2.51734 1.64202 -0.44309 -0.02191 2.08769 -2.09770 2.04964 -2.12395 -0.02615 -2.13398 -0.02439 2.07341 3.09488 -1.05979 0.95705 -1.01837 1.11015 3.12698 1.00810 3.13662 -1.12973 1.26364 -1.86593 -0.86114 2.29248 -2.90976 0.24386 -3.13070 0.02138 0.00086 -3.13025 3.12969 -0.01702 -0.00187 3.13460 0.00046 -3.13654 3.13339 -0.00361 3.13171 -0.00651 0.00152 -3.13669 -3.13395 0.00641 0.00186 -3.14096 0.00214 -3.14014 3.14036 -0.00192 0.00190 -3.14143 -3.13847 0.00138 -0.00397 3.13937 3.13830 -0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.009990 0.002179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.374496e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 3 4 7 11 12 30 5 17 18 6 19 20 6 21 22 23 24 8 25 26 9 27 28 10 11 12 13 29 14 15 31 16 32 16 33 34 1.487 1.4869 1.4762 1.4053 1.3994 1.0171 1.5497 1.1048 1.1216 1.5521 1.1226 1.1037 1.5673 1.1034 1.1041 1.1041 1.1033 1.5515 1.1219 1.1065 1.5091 1.1081 1.1057 1.4559 1.3947 1.4413 1.4211 1.0888 1.4128 1.4083 1.0962 1.4098 1.096 1.4272 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 4 11 11 12 1 1 1 5 5 17 1 1 1 6 6 19 3 3 3 6 6 21 4 4 4 5 5 23 1 1 1 8 8 25 7 7 7 9 9 27 8 8 10 9 9 12 2 2 9 2 2 10 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 7 7 12 30 30 5 17 18 17 18 18 6 19 20 19 20 20 6 21 22 21 22 22 5 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 11 11 12 13 13 9 29 29 10 14 14 15 31 31 16 32 32 16 33 33 15 34 34 104.6345 113.8546 115.3713 109.1168 125.402 125.4753 103.8663 110.5456 111.4461 113.2286 110.029 107.7611 103.9056 111.1225 111.2165 110.3027 112.6032 107.7213 104.5404 110.4282 111.4006 110.281 112.4658 107.7419 104.8177 111.1795 110.4553 112.413 110.3277 107.6721 112.3825 111.4841 108.1838 109.3215 108.4719 106.7908 112.8364 109.1222 107.8079 109.4919 110.6506 106.7311 126.8101 126.8308 106.3563 107.6104 133.6105 118.7765 109.887 120.9969 129.1153 107.0294 130.5018 122.4682 119.063 120.5499 120.3868 117.4216 121.7129 120.8654 121.1035 119.7963 119.1003 121.1667 119.4441 119.3891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 12 12 30 30 11 11 30 30 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 1 25 25 25 26 26 26 7 7 27 27 28 28 8 8 11 11 8 8 10 10 9 9 13 13 9 9 12 12 2 2 10 10 10 10 31 31 12 12 32 32 13 13 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 17 18 5 17 18 6 19 20 6 19 20 8 25 26 8 25 26 9 29 9 29 10 14 10 14 6 21 22 6 21 22 6 21 22 5 23 24 5 23 24 5 23 24 4 23 24 4 23 24 4 23 24 9 27 28 9 27 28 9 27 28 10 11 10 11 10 11 12 13 12 13 2 29 2 29 2 14 2 14 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 -42.0535 -163.8128 76.3702 -168.9005 69.3401 -50.4768 41.2382 -77.3719 162.6276 167.142 48.5319 -71.4686 -171.4887 65.3751 -51.7574 67.4847 -55.6515 -172.784 0.1259 -179.5866 179.2796 -0.4328 -0.0884 179.6169 -179.2414 0.4639 25.7742 -92.8283 147.4868 145.7294 27.1269 -92.558 -93.6211 147.7765 28.0916 -23.8847 -145.5843 94.9442 95.2871 -26.4125 -145.884 -144.343 93.9574 -25.5141 -1.1401 119.748 -120.055 117.5623 -121.5495 -1.3525 -122.1489 -1.2608 118.9362 177.3907 -60.6578 54.8984 -58.2686 63.6828 179.239 57.827 179.7785 -64.6653 72.512 -106.792 -49.2309 131.465 -166.602 14.0939 -179.3666 1.2425 0.0529 -179.3381 179.3107 -1.0069 -0.1086 179.5737 0.0215 -179.7129 179.5184 -0.216 179.4258 -0.3786 0.0881 -179.7163 -179.5476 0.3715 0.1184 -179.9626 0.1269 -179.9111 179.9317 -0.1064 0.1029 -179.997 -179.8168 0.0832 -0.2292 179.8706 179.8085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15942 0.83078 0.83917 0.74106 0.93590 1.07714 1.00975 0.07501 0.21039 0.16655 1.15907 0.83115 0.82853 0.69601 1.00862 0.99196 1.15184 0.13063 0.14006 0.43932 1.17429 0.81416 0.73562 0.59689 0.85172 0.94447 0.86053 0.05949 0.23793 0.10904 1.17428 0.81417 0.73461 0.60372 0.90099 0.83102 0.92824 0.09180 0.09576 0.18809 1.17425 0.81421 0.72734 0.59103 0.89782 0.90439 0.88290 0.14308 0.18299 0.13418 1.17424 0.81420 0.72644 0.59853 0.86798 0.91867 0.89895 0.09600 0.20376 0.17283 1.17431 0.81413 0.73701 0.60522 0.80604 0.94785 0.89786 0.02708 0.27044 0.12198 1.17420 0.81411 0.71941 0.68868 0.87303 0.93874 0.88941 0.09969 0.22550 0.14154 1.17421 0.81389 0.74534 0.34391 0.91309 0.90385 0.84110 -0.19671 -0.15273 0.19600 1.17421 0.81375 0.75238 0.42427 0.91096 0.94070 0.82610 -0.11160 -0.05225 0.20188 1.17427 0.81409 0.75077 0.51877 0.81320 0.98574 0.84250 0.12528 0.19868 0.24738 1.17425 0.81388 0.76095 0.26420 0.96660 0.82113 0.84487 -0.04311 -0.00050 0.18774 1.17434 0.81401 0.74940 0.54599 0.92986 0.92065 0.77849 0.17964 0.08814 0.24746 1.17430 0.81413 0.74566 0.52291 0.91731 0.92781 0.80320 0.14163 0.07565 0.25186 1.17435 0.81413 0.75193 0.50692 0.90650 0.93987 0.78638 -0.02562 0.16495 0.24035 1.17436 0.81415 0.75364 0.50936 0.92808 0.91744 0.78304 0.09877 0.00066 0.24226 0.52161 0.24930 0.52187 0.29630 0.52133 0.29453 0.52242 0.25274 0.51967 0.24918 0.51975 0.26884 0.51972 0.26917 0.51963 0.25033 0.52004 0.28093 0.52088 0.24925 0.52042 0.25462 0.51549 0.26438 0.51787 0.20908 0.49911 0.19967 0.52103 0.24365 0.52059 0.25106 0.52052 0.25455 0.52040 0.25389 -0.5621 1.3299 -0.7194 1.6132 -87.1262 -84.4672 -99.6094 -10.0841 1.0451 -1.6122 3.2747 5.9338 -9.2085 -10.0841 1.0451 -1.6122 -79.0179 27.3404 5.1189 -43.3271 17.3682 -20.7900 2.4153 3.8169 -2.1751 -0.7904 -5479.5922 -842.1891 -326.3493 -88.0535 57.3645 -33.7613 4.8649 1.4583 3.2946 -1014.3852 -1050.4704 -230.7308 -4.2117 5.3130 -2.1915 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 0 196.16319999999996 AuxInfo=1/0/N:15,16,5,6,13,14,8,3,4,7,11,9,10,12,2,1/E:(3,4)(8,9)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3/rA:34NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s7;s8;s9;s2s9;s2s10;s10;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.018315 0.000000 1.486960 7.032814 0.000000 1.486900 6.787820 2.353535 0.000000 2.391060 8.365153 1.549712 2.471816 0.000000 2.393575 8.232999 2.465305 1.552120 1.567326 0.000000 1.476249 4.637061 2.483114 2.504246 3.755283 3.765630 0.000000 2.516090 3.756560 3.858334 3.114376 4.897809 4.535960 1.551483 0.000000 3.857064 2.292101 5.025381 4.506776 6.238322 5.971868 2.549865 1.509095 0.000000 4.732611 2.284033 5.773923 5.169858 7.016018 6.694453 3.362031 2.651417 1.455934 0.000000 4.858095 1.405330 5.951507 5.692465 7.211924 7.076871 3.591616 2.597325 1.394734 2.282263 0.000000 5.984343 1.399382 6.968075 6.554848 8.290346 8.063346 4.556629 3.805883 2.338088 1.441254 2.285021 0.000000 4.960773 3.619721 5.893702 5.080743 7.028473 6.587853 3.746480 3.345251 2.644549 1.421127 3.688703 2.463494 0.000000 7.161107 2.553863 8.062127 7.630268 9.392115 9.147312 5.731761 5.097837 3.691199 2.501857 3.671872 1.412772 2.884299 0.000000 6.305797 4.176738 7.131641 6.382127 8.278567 7.854725 5.082799 4.733669 3.858812 2.438701 4.650493 2.799229 1.408283 2.471227 0.000000 7.276869 3.766626 8.112951 7.534104 9.366248 9.034289 5.927693 5.452335 4.262626 2.835963 4.643758 2.412043 2.469145 1.409794 1.427187 0.000000 2.141226 7.019176 1.104840 3.326112 2.229989 3.396717 2.831431 4.188413 5.220624 6.079465 5.926572 7.123987 6.394837 8.259519 7.619424 8.459288 0.000000 2.165308 7.111027 1.121588 2.759878 2.202312 3.005088 2.709076 4.207920 5.181691 5.663479 6.195480 6.859020 5.576804 7.808713 6.686921 7.712344 1.798512 0.000000 2.161968 6.814586 2.765426 1.122593 3.030760 2.208720 2.719625 3.411840 4.583999 4.929933 5.892549 6.356082 4.549311 7.275617 5.735404 6.988651 3.815900 2.707974 0.000000 2.148705 6.600313 3.327299 1.103734 3.390280 2.223551 2.882749 2.907783 4.321571 5.046257 5.477998 6.414035 5.028326 7.520190 6.352802 7.472044 4.184214 3.816547 1.797982 0.000000 2.924035 8.772429 2.193773 3.204203 1.103363 2.207436 4.312711 5.337027 6.707437 7.646459 7.536177 8.858669 7.817583 10.040656 9.116164 10.135871 2.418867 3.066031 3.968771 3.930177 0.000000 3.312799 9.170948 2.206625 3.258152 1.104065 2.235614 4.547357 5.804138 7.074072 7.717499 8.090433 8.999242 7.589602 10.015222 8.750167 9.883247 2.807969 2.390833 3.524924 4.243605 1.782920 0.000000 3.305035 8.970369 3.234714 2.205990 2.234980 1.104097 4.546322 5.320089 6.696627 7.247539 7.891982 8.659146 6.935626 9.641928 8.106512 9.375951 4.233954 3.470942 2.388504 2.807976 2.973024 2.410299 0.000000 2.945510 8.606702 3.216997 2.196173 2.207967 1.103271 4.345405 4.859948 6.358087 7.224366 7.366229 8.561729 7.240584 9.717831 8.555217 9.694133 3.963628 3.959372 3.065124 2.405047 2.333170 2.959964 1.782078 0.000000 2.156651 4.756807 2.819352 2.771992 4.097841 4.071989 1.121907 2.194905 2.792539 3.092318 3.982936 4.356880 3.099124 5.334468 4.334550 5.301558 3.324881 2.582738 2.510646 3.272956 4.860677 4.681781 4.629000 4.844215 0.000000 2.103093 4.473460 2.656134 3.428858 4.103753 4.471508 1.106450 2.172355 2.769494 3.661597 3.447300 4.600259 4.274772 5.797938 5.518204 6.166895 2.555763 2.900887 3.707303 3.874642 4.504629 4.858115 5.321308 5.017705 1.788882 0.000000 2.773544 4.367023 4.200010 2.796608 4.991569 4.289903 2.182083 1.108143 2.149732 2.903236 3.354517 4.190539 3.235395 5.355826 4.614237 5.505195 4.761698 4.503319 2.983546 2.310115 5.519332 5.869998 4.930716 4.578402 2.541384 3.086349 0.000000 2.707421 4.098909 4.059834 3.424694 4.961830 4.640737 2.163097 1.105714 2.162618 3.529362 2.749022 4.475026 4.386647 5.844333 5.751983 6.361205 4.230567 4.659580 4.018001 3.091573 5.176136 5.974073 5.554333 4.736063 3.093453 2.506516 1.776530 0.000000 5.058477 2.176377 6.126812 6.009039 7.328215 7.271164 3.974759 3.008347 2.246567 3.351740 1.088848 3.311356 4.739938 4.654376 5.738170 5.703348 5.962097 6.531988 6.389600 5.764967 7.494132 8.268167 8.179855 7.434853 4.596486 3.679577 3.846985 2.743677 0.000000 6.919205 1.017114 7.896063 7.749684 9.247520 9.169234 5.555168 4.686860 3.267722 3.268701 2.159996 2.155194 4.548800 2.917617 4.935091 4.281033 7.793569 7.996663 7.813069 7.551197 9.598666 10.063227 9.938164 9.509018 5.715384 5.282737 5.326310 4.902409 2.557439 0.000000 4.352067 4.475993 5.264167 4.235781 6.255704 5.705849 3.367037 3.164768 2.984574 2.191991 4.255363 3.465863 1.096173 3.980409 2.178668 3.462463 5.916871 4.919293 3.585973 4.224093 7.109256 6.771228 5.957720 6.398588 2.619979 4.112607 2.823919 4.248665 5.220743 5.455230 0.000000 8.113240 2.900774 8.994928 8.656393 10.362203 10.167725 6.663672 6.000905 4.531955 3.499651 4.223549 2.196620 3.980321 1.096034 3.467293 2.185004 9.111801 8.759512 8.340853 8.534210 10.969444 10.997381 10.696317 10.715130 6.325265 6.622325 6.324502 6.650983 5.076754 2.877635 5.076408 0.000000 6.774291 5.271567 7.508663 6.667969 8.552889 8.067355 5.685376 5.475278 4.792663 3.434555 5.692572 3.894819 2.172052 3.452067 1.095825 2.181493 8.095115 6.956422 5.876381 6.681916 9.468174 8.919092 8.172534 8.824228 4.815405 6.211210 5.218353 6.534183 6.775175 6.026259 2.507307 4.357648 0.000000 8.303846 4.698401 9.084955 8.514939 10.330283 9.996469 6.970379 6.540259 5.356901 3.931640 5.681426 3.410628 3.452236 2.169658 2.184693 1.095883 9.441055 8.614629 7.901341 8.468551 11.134291 10.792401 10.277009 10.687461 6.283538 7.198722 6.557473 7.455915 6.721812 5.074572 4.354615 2.510830 2.497924 0.000000 1.2389587 0.2265485 0.2042381 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7842 LenP2D= 25820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.60D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -652.572249323109 -652.656001669623 -0.083752346515 -652.832291468651 -0.176289799028 -652.851835594765 -0.019544126113 -652.873765165439 -0.021929570674 -652.874635474024 -0.000870308585 -652.874677172871 -0.000041698847 -652.874691362552 -0.000014189681 -652.874932036613 -0.000240674060 -652.874931911602 0.000000125011 -652.874932333691 -0.000000422089 -652.874932410988 -0.000000077297 -652.874932423101 -0.000000012114 -652.874932423521 -0.000000000420 -652.874932423523 -0.000000000002 -652.874932423567 -0.000000000044 -652.874932424 16 6.507231190125e+02 -3.603208010617e+03 1.256784260487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21161182e-01 5.23242466e-01 -2.83035625e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008780142 0.007983615 0.000846657 -0.033636505 0.020662845 -0.009086834 0.008467231 0.006291864 0.000136189 0.007734519 -0.000744334 0.012336906 0.017399233 0.003024385 -0.008241209 0.009854531 -0.010214373 0.010960994 -0.003289687 0.012019068 0.006598560 -0.013906827 0.003787682 0.003439200 0.066035100 -0.010027687 0.016848741 0.001042829 -0.023759065 -0.000436637 -0.001408326 0.021566148 -0.000761626 -0.029656957 0.004092007 -0.007659867 0.005069626 -0.006447351 0.001297466 -0.006678037 0.002373410 -0.001607442 0.018472404 -0.011142030 0.004871797 -0.020246408 0.006503231 -0.005183640 -0.002836998 0.006264154 -0.002965167 -0.006044442 -0.007547107 -0.011121271 -0.008718733 -0.010390451 -0.006622479 -0.006124501 0.001223136 0.003632861 0.003303536 0.003674195 -0.000627617 0.004289479 -0.001787373 -0.004941095 0.001636493 -0.006297559 0.001815284 0.001017913 -0.000071380 0.004779421 -0.005312298 -0.011367536 -0.007950442 -0.000276868 0.005155800 -0.002819313 0.003081134 -0.006015548 0.002236221 0.005696633 0.003140786 0.001156896 0.004942587 0.002479238 0.001661947 -0.005028706 0.003753248 -0.001148020 0.006083412 -0.002854333 0.001522343 -0.006846496 0.003332396 -0.001726974 -0.000005465 -0.006021592 0.000074710 -0.005329264 -0.002639488 -0.001316562 0.066035100 0.011002943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.892648103326 -652.892676610294 -0.000028506968 -652.892676448407 0.000000161886 -652.892676815213 -0.000000366806 -652.892676816576 -0.000000001363 -652.892676819210 -0.000000002633 -652.892676819312 -0.000000000102 -652.892676819335 -0.000000000023 -652.892676819 8 6.494713824682e+02 -3.567511542621e+03 1.239711613571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.037281 -13.976929 -9.931602 -9.925026 -9.908253 -9.907855 -9.907795 -9.900527 -9.895658 -9.895247 -9.894765 -9.893979 -9.890883 -9.890230 -9.887604 -9.887141 -0.890398 -0.836912 -0.755639 -0.725248 -0.698059 -0.661674 -0.656292 -0.644601 -0.633104 -0.567056 -0.556569 -0.529288 -0.512936 -0.503456 -0.491714 -0.477545 -0.433563 -0.430729 -0.424430 -0.416086 -0.398071 -0.382345 -0.377724 -0.373469 -0.366777 -0.352467 -0.351359 -0.339373 -0.331605 -0.314760 -0.308367 -0.303604 -0.295964 -0.289552 -0.287553 -0.286366 -0.278141 -0.269952 -0.235179 -0.194444 -0.173573 -0.154029 -0.038482 -0.004901 0.030267 0.053803 0.079002 0.086776 0.099236 0.103714 0.110517 0.115655 0.118062 0.123734 0.129707 0.134234 0.139432 0.144796 0.153125 0.157291 0.160759 0.165756 0.171943 0.179243 0.188355 0.188982 0.199565 0.207929 0.216813 0.221287 0.228163 0.238215 0.241305 0.244104 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15.955656 15.958311 15.958275 15.958490 15.955398 15.952402 15.956772 15.955092 15.954569 15.956320 15.956546 15.958289 15.958071 1.821596 1.675493 1.552741 1.499347 1.505477 1.656844 1.590302 1.456591 1.604750 1.460992 1.529141 1.545255 1.360803 1.446609 1.282238 1.412965 1.091545 1.438775 0.947488 1.200053 1.086566 1.289549 1.253471 1.232065 1.151787 1.288394 1.213554 1.249326 1.188038 1.354188 1.453702 1.348997 1.286421 1.285414 1.276448 1.355065 1.270165 1.120721 1.181525 1.271496 1.382715 1.634353 1.418228 1.563997 1.596087 1.238428 1.120067 1.018835 1.092937 1.192331 1.194565 1.350407 1.170242 1.619404 1.346083 1.166301 1.202799 1.111809 1.251134 1.264261 1.265533 1.197444 1.260209 1.353771 1.226928 1.293261 1.399981 1.292118 1.498200 1.306931 1.223541 1.454945 1.463990 1.361578 1.414058 1.213428 1.374368 1.523712 1.397097 1.376685 1.384066 1.260844 1.461712 1.449467 1.462299 1.730691 1.552937 1.401498 1.663007 2.099397 1.832699 1.648175 1.634815 1.649468 1.954022 1.218361 1.813269 1.813891 2.097299 1.732017 1.958978 2.144963 1.879821 2.342202 2.145842 2.410784 2.555423 2.301231 2.288515 2.193109 1.907826 1.853637 1.816758 2.168209 2.020594 1.781510 1.898132 1.993902 2.453663 2.713548 2.611949 1.857823 2.842927 2.704413 2.384189 1.995011 2.689251 3.011024 2.670252 2.540214 2.369818 2.737829 2.912933 2.996589 2.930430 2.921126 2.916674 2.932811 2.834735 3.007318 2.924131 2.937600 2.618025 2.825358 2.684588 2.762184 2.690836 2.598092 2.617917 2.714132 2.713638 2.672405 2.564509 2.808984 2.755060 2.777093 2.742852 2.802046 2.855317 2.927982 3.462337 3.280741 3.211148 3.646006 57.408711 57.406894 57.406379 57.410408 57.403823 57.410188 57.404425 57.396454 57.398962 57.374259 57.396266 57.390624 57.390486 57.381849 80.072555 80.072808 6.494713824682D+02 PT1927.900S 2017-04-28T21:08:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.045171 -0.377196 -0.384141 -0.362686 -0.452180 -0.471608 -0.401922 -0.564318 0.418050 0.119602 -0.470678 0.209993 -0.427968 -0.374446 -0.259773 -0.221758 0.229086 0.181826 0.184138 0.224840 0.231147 0.211410 0.211117 0.230042 0.199036 0.229874 0.224954 0.220133 0.273054 0.301225 0.235322 0.228351 0.224929 0.225716 0.00000 -9.90786 -9.90780 -9.90053 -9.89566 -9.89525 -9.89476 -9.89398 -9.89088 -9.89023 -9.88760 -9.88714 -0.89040 -0.83691 -0.75564 -0.72525 -0.69806 -0.66167 -0.65629 -0.64460 -0.63310 -0.56706 -0.55657 -0.52929 -0.51294 -0.50346 -0.49171 -0.47755 -0.43356 -0.43073 -0.42443 -0.41609 -0.39807 -0.38234 -0.37772 -0.37347 -0.36678 -0.35247 -0.35136 -0.33937 -0.33160 -0.31476 -0.30837 -0.30360 -0.29596 -0.28955 -0.28755 -0.28637 -0.27814 -0.26995 -0.23518 -0.19444 -0.17357 -0.15403 -0.03848 -0.00490 0.03027 0.05380 0.07900 0.08678 0.09924 0.10371 0.11052 0.11566 0.11806 0.12373 0.12971 0.13423 0.13943 0.14480 0.15313 0.15729 0.16076 0.16576 0.17194 0.17924 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.03728 -13.97693 -9.93160 -9.92503 -9.90825 -9.90786 -9.90780 -9.90053 -9.89566 -9.89525 -9.89476 -9.89398 -9.89088 -9.89023 -9.88760 -9.88714 -0.89040 -0.83691 -0.75564 -0.72525 -0.69806 -0.66167 -0.65629 -0.64460 -0.63310 -0.56706 -0.55657 -0.52929 -0.51294 -0.50346 -0.49171 -0.47755 -0.43356 -0.43073 -0.42443 -0.41609 -0.39807 -0.38234 -0.37772 -0.37347 -0.36678 -0.35247 -0.35136 -0.33937 -0.33160 -0.31476 -0.30837 -0.30360 -0.29596 -0.28955 -0.28755 -0.28637 -0.27814 -0.26995 -0.23518 -0.19444 -0.17357 -0.15403 -0.03848 -0.00490 0.03027 0.05380 0.07900 0.08678 0.09924 0.10371 0.11052 0.11566 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2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15946 0.83080 0.83661 0.75472 0.92615 1.11117 0.96066 0.09161 0.27243 0.13590 1.15912 0.83117 0.82534 0.72289 0.99436 0.98249 1.14600 0.15429 0.14885 0.44355 1.17437 0.81419 0.73392 0.61833 0.84103 0.93367 0.84380 0.06485 0.23269 0.10907 1.17436 0.81421 0.73317 0.62334 0.88116 0.83705 0.90308 0.09004 0.12016 0.17139 1.17431 0.81424 0.72625 0.61637 0.88249 0.90724 0.86178 0.13883 0.19477 0.12148 1.17431 0.81424 0.72579 0.62199 0.85673 0.91582 0.87855 0.10400 0.20402 0.15392 1.17436 0.81417 0.73399 0.62848 0.79196 0.93640 0.89184 0.03083 0.25303 0.11986 1.17424 0.81413 0.71914 0.69297 0.86566 0.93304 0.88428 0.10071 0.24311 0.13994 1.17430 0.81399 0.74400 0.38830 0.89921 0.88457 0.82820 -0.17903 -0.16158 0.19431 1.17431 0.81382 0.74791 0.49456 0.88573 0.92424 0.81480 -0.11572 -0.05333 0.20792 1.17436 0.81415 0.75124 0.52911 0.79608 0.96782 0.83210 0.12279 0.19880 0.26315 1.17433 0.81396 0.75954 0.31059 0.95069 0.80656 0.83531 -0.06110 -0.00303 0.18708 1.17437 0.81402 0.74952 0.55671 0.92546 0.91272 0.77648 0.17023 0.08205 0.24736 1.17433 0.81416 0.74558 0.53082 0.91051 0.91814 0.80213 0.13584 0.07168 0.25160 1.17440 0.81416 0.75125 0.52413 0.89485 0.93033 0.78306 -0.01995 0.16426 0.24538 1.17441 0.81419 0.75345 0.52591 0.91545 0.90747 0.77856 0.09444 0.00674 0.24800 0.51742 0.25754 0.51231 0.31277 0.51162 0.31415 0.51852 0.26184 0.51614 0.25723 0.51513 0.27937 0.51517 0.27825 0.51616 0.25930 0.51159 0.29655 0.51619 0.25705 0.51374 0.26781 0.51166 0.26762 0.51509 0.21589 0.49448 0.20331 0.51625 0.25353 0.51515 0.25994 0.51650 0.26535 0.51631 0.26414 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.079522 -0.408056 -0.365922 -0.347952 -0.437774 -0.449365 -0.374910 -0.567216 0.413740 0.105763 -0.449595 0.226065 -0.408918 -0.354789 -0.261857 -0.218615 0.225037 0.174916 0.174233 0.219645 0.226632 0.205496 0.206580 0.224549 0.191863 0.226753 0.218451 0.220715 0.269027 0.302207 0.230216 0.224909 0.218150 0.219547 0.00000 -1.87284768e-01 5.00830304e-01 -1.41923404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4760 1.2730 -0.3607 1.4061 -85.5873 -84.9304 -99.9432 -10.6572 1.0138 0.0885 4.5663 5.2232 -9.7896 -10.6572 1.0138 0.0885 -80.0026 25.3204 6.1579 -44.2379 20.1619 -17.9066 5.3352 3.1576 0.2605 -4.8964 -5562.1396 -851.9599 -378.3129 -60.7002 36.3251 12.5167 -20.4175 -23.6037 -48.3167 -1029.6393 -1082.1859 -239.1361 -3.7157 -2.7844 24.4603 0 -652.8926768 7.644E-9 1.798E-5 3.3949586,3.8833425,-7.278301,-7.9233356,0.7537613,0.0657625 C01 [X(C14H18N2)] -0.1872848 0.5008303 -0.1419234 @ 0.000011268 0.000038499 0.000033383 0.000026014 0.000000616 0.000010516 0.000054481 -0.000013068 -0.000004620 0.000020308 -0.000042167 0.000021780 -0.000009750 -0.000004970 -0.000008959 0.000015420 0.000027310 0.000011649 -0.000048813 0.000026308 -0.000008913 -0.000027497 0.000024993 -0.000007831 0.000054329 -0.000018180 -0.000015920 -0.000028672 -0.000017455 -0.000007360 -0.000050347 0.000015959 -0.000006544 -0.000015819 -0.000014268 -0.000015645 -0.000016057 0.000003553 -0.000000563 0.000027085 -0.000008962 0.000013758 0.000024003 -0.000002486 0.000011595 -0.000014237 0.000005217 -0.000002939 -0.000015664 -0.000003714 -0.000011568 -0.000011023 -0.000018965 -0.000004845 -0.000009783 -0.000005635 0.000015933 -0.000019632 0.000032487 0.000001097 -0.000017521 0.000008116 0.000012936 0.000009865 -0.000005292 0.000012139 -0.000013385 -0.000004595 -0.000005095 0.000012188 -0.000008259 0.000009629 -0.000000242 -0.000025590 -0.000001612 0.000003017 -0.000001933 -0.000010710 0.000003424 -0.000004905 -0.000003293 0.000010865 0.000009380 -0.000003738 0.000016005 0.000003836 -0.000008650 0.000011457 0.000009219 -0.000034451 0.000005644 0.000006142 0.000008756 -0.000003419 -0.000000320 -0.000008080 -0.000006754 -0.000003456 0.000004992 0.000003243 -0.000007414 0.000003175 196.16319999999996 AuxInfo=1/0/N:15,16,5,6,13,14,8,3,4,7,11,9,10,12,2,1/E:(3,4)(8,9)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3/rA:34NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s7;s8;s9;s2s9;s2s10;s10;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000026393 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:15,16,5,6,13,14,8,3,4,7,11,9,10,12,2,1/E:(3,4)(8,9)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3/rA:34NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s7;s8;s9;s2s9;s2s10;s10;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5802.inp" -scrdir="/scratch/" chk=000026393-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 000026393 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000248 0.000052 0.105875 0.029616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.429860e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.4358534087 196 456 196 58 58 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 34 34 34 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 0 196.16319999999996 AuxInfo=1/0/N:15,16,5,6,13,14,8,3,4,7,11,9,10,12,2,1/E:(3,4)(8,9)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3/rA:34NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s7;s8;s9;s2s9;s2s10;s10;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.018315 0.000000 1.486961 7.032815 0.000000 1.486899 6.787820 2.353536 0.000000 2.391061 8.365154 1.549712 2.471816 0.000000 2.393574 8.232999 2.465305 1.552120 1.567325 0.000000 1.476249 4.637062 2.483115 2.504246 3.755283 3.765630 0.000000 2.516090 3.756560 3.858334 3.114377 4.897810 4.535960 1.551482 0.000000 3.857064 2.292101 5.025382 4.506777 6.238322 5.971868 2.549865 1.509095 0.000000 4.732611 2.284034 5.773924 5.169858 7.016017 6.694452 3.362031 2.651416 1.455934 0.000000 4.858095 1.405331 5.951507 5.692465 7.211924 7.076870 3.591616 2.597325 1.394734 2.282263 0.000000 5.984343 1.399383 6.968075 6.554848 8.290346 8.063345 4.556628 3.805882 2.338087 1.441254 2.285022 0.000000 4.960772 3.619722 5.893702 5.080742 7.028473 6.587852 3.746480 3.345250 2.644549 1.421128 3.688704 2.463494 0.000000 7.161107 2.553863 8.062128 7.630269 9.392115 9.147312 5.731761 5.097837 3.691199 2.501857 3.671872 1.412771 2.884300 0.000000 6.305798 4.176738 7.131642 6.382128 8.278567 7.854725 5.082799 4.733669 3.858813 2.438701 4.650493 2.799228 1.408284 2.471226 0.000000 7.276868 3.766626 8.112951 7.534104 9.366248 9.034288 5.927693 5.452335 4.262626 2.835963 4.643758 2.412042 2.469145 1.409794 1.427186 0.000000 2.141227 7.019177 1.104839 3.326112 2.229990 3.396717 2.831431 4.188413 5.220624 6.079465 5.926571 7.123986 6.394837 8.259519 7.619424 8.459288 0.000000 2.165308 7.111027 1.121588 2.759878 2.202312 3.005087 2.709075 4.207920 5.181691 5.663478 6.195480 6.859020 5.576803 7.808713 6.686921 7.712343 1.798513 0.000000 2.161968 6.814586 2.765426 1.122593 3.030760 2.208720 2.719625 3.411840 4.583999 4.929933 5.892548 6.356082 4.549310 7.275617 5.735404 6.988651 3.815900 2.707974 0.000000 2.148705 6.600313 3.327300 1.103734 3.390280 2.223551 2.882749 2.907783 4.321571 5.046256 5.477998 6.414035 5.028326 7.520191 6.352802 7.472044 4.184214 3.816547 1.797982 0.000000 2.924035 8.772429 2.193772 3.204202 1.103364 2.207436 4.312710 5.337027 6.707437 7.646458 7.536176 8.858668 7.817583 10.040656 9.116165 10.135871 2.418867 3.066031 3.968771 3.930177 0.000000 3.312799 9.170949 2.206624 3.258152 1.104064 2.235614 4.547357 5.804138 7.074072 7.717499 8.090432 8.999241 7.589601 10.015222 8.750167 9.883246 2.807968 2.390833 3.524924 4.243605 1.782921 0.000000 3.305035 8.970369 3.234714 2.205989 2.234980 1.104097 4.546322 5.320088 6.696627 7.247538 7.891981 8.659146 6.935625 9.641928 8.106512 9.375950 4.233954 3.470942 2.388503 2.807976 2.973025 2.410299 0.000000 2.945510 8.606702 3.216998 2.196173 2.207967 1.103272 4.345405 4.859948 6.358088 7.224365 7.366229 8.561729 7.240584 9.717832 8.555217 9.694133 3.963628 3.959372 3.065125 2.405047 2.333171 2.959964 1.782079 0.000000 2.156651 4.756808 2.819353 2.771993 4.097841 4.071989 1.121908 2.194905 2.792540 3.092317 3.982936 4.356879 3.099123 5.334468 4.334550 5.301557 3.324881 2.582738 2.510646 3.272957 4.860678 4.681781 4.629000 4.844216 0.000000 2.103093 4.473460 2.656135 3.428859 4.103754 4.471508 1.106450 2.172355 2.769494 3.661597 3.447299 4.600259 4.274772 5.797938 5.518205 6.166895 2.555763 2.900887 3.707303 3.874643 4.504629 4.858115 5.321308 5.017706 1.788882 0.000000 2.773544 4.367023 4.200011 2.796609 4.991570 4.289904 2.182083 1.108143 2.149733 2.903236 3.354516 4.190539 3.235395 5.355826 4.614237 5.505195 4.761698 4.503320 2.983547 2.310116 5.519332 5.869998 4.930716 4.578402 2.541385 3.086349 0.000000 2.707420 4.098909 4.059833 3.424694 4.961829 4.640736 2.163096 1.105714 2.162618 3.529362 2.749022 4.475026 4.386647 5.844333 5.751984 6.361204 4.230566 4.659579 4.018000 3.091572 5.176135 5.974073 5.554332 4.736063 3.093453 2.506515 1.776529 0.000000 5.058477 2.176377 6.126812 6.009039 7.328215 7.271164 3.974759 3.008347 2.246566 3.351739 1.088848 3.311356 4.739938 4.654376 5.738170 5.703347 5.962097 6.531988 6.389599 5.764967 7.494131 8.268167 8.179854 7.434853 4.596486 3.679577 3.846984 2.743677 0.000000 6.919205 1.017114 7.896063 7.749684 9.247521 9.169234 5.555168 4.686860 3.267722 3.268701 2.159996 2.155194 4.548801 2.917617 4.935090 4.281033 7.793569 7.996663 7.813069 7.551197 9.598666 10.063227 9.938164 9.509018 5.715384 5.282737 5.326310 4.902409 2.557439 0.000000 4.352067 4.475993 5.264168 4.235782 6.255705 5.705849 3.367037 3.164768 2.984575 2.191991 4.255363 3.465863 1.096173 3.980409 2.178669 3.462463 5.916872 4.919293 3.585973 4.224094 7.109256 6.771228 5.957719 6.398588 2.619979 4.112608 2.823919 4.248665 5.220743 5.455230 0.000000 8.113240 2.900774 8.994929 8.656393 10.362204 10.167725 6.663673 6.000905 4.531955 3.499651 4.223549 2.196620 3.980322 1.096035 3.467293 2.185004 9.111801 8.759512 8.340853 8.534210 10.969444 10.997380 10.696316 10.715131 6.325265 6.622325 6.324502 6.650984 5.076754 2.877635 5.076409 0.000000 6.774290 5.271567 7.508664 6.667969 8.552889 8.067355 5.685377 5.475278 4.792663 3.434555 5.692572 3.894819 2.172052 3.452067 1.095825 2.181493 8.095115 6.956422 5.876381 6.681916 9.468174 8.919091 8.172534 8.824228 4.815405 6.211210 5.218353 6.534183 6.775175 6.026259 2.507307 4.357649 0.000000 8.303846 4.698401 9.084956 8.514939 10.330283 9.996469 6.970379 6.540259 5.356901 3.931641 5.681426 3.410628 3.452237 2.169657 2.184693 1.095884 9.441055 8.614629 7.901341 8.468551 11.134291 10.792400 10.277009 10.687461 6.283537 7.198722 6.557473 7.455915 6.721812 5.074571 4.354615 2.510830 2.497924 0.000000 C14H18N2 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 0 196.16319999999996 AuxInfo=1/0/N:15,16,5,6,13,14,8,3,4,7,11,9,10,12,2,1/E:(3,4)(8,9)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3/rA:34NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s7;s8;s9;s2s9;s2s10;s10;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2389587 0.2265485 0.2042381 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= 8778 NPrTT= 44346 LenC2= 7842 LenP2D= 25820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.60D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -652.622580787226 -652.691933515919 -0.069352728693 -652.843800636131 -0.151867120212 -652.504763644653 0.339036991478 -652.853835077392 -0.349071432739 -652.892334566541 -0.038499489149 -652.892537971004 -0.000203404463 -652.892553766625 -0.000015795621 -652.892560033754 -0.000006267129 -652.892672556948 -0.000112523194 -652.892672623561 -0.000000066613 -652.892672689489 -0.000000065928 -652.892672760684 -0.000000071194 -652.892672767701 -0.000000007018 -652.892672768094 -0.000000000393 -652.892672768105 -0.000000000010 -652.892672768 16 6.494713994774e+02 -3.567511641119e+03 1.239711715464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203060. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.00D-15 1.00D-09 XBig12= 3.87D+02 1.07D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.00D-15 1.00D-09 XBig12= 8.41D+01 1.67D+00. 102 vectors produced by pass 2 Test12= 8.00D-15 1.00D-09 XBig12= 5.83D-01 6.82D-02. 102 vectors produced by pass 3 Test12= 8.00D-15 1.00D-09 XBig12= 1.86D-04 1.01D-03. 54 vectors produced by pass 4 Test12= 8.00D-15 1.00D-09 XBig12= 2.10D-08 1.23D-05. 5 vectors produced by pass 5 Test12= 8.00D-15 1.00D-09 XBig12= 9.59D-13 6.74D-08. 2 vectors produced by pass 6 Test12= 8.00D-15 1.00D-09 XBig12= 4.97D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.58D-15 Solved reduced A of dimension 469 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.936 -8.353 173.875 -12.181 -0.310 103.850 320.996 -12.946 369.132 -34.526 -1.041 169.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1995.500S 2017-04-28T21:16:40.000+02:00 -14.03727 -13.97692 -9.93160 -9.92502 -9.90825 -9.90785 -9.90780 -9.90053 -9.89566 -9.89525 -9.89477 -9.89396 -9.89089 -9.89023 -9.88761 -9.88715 -0.89039 -0.83691 -0.75564 -0.72525 -0.69806 -0.66167 -0.65629 -0.64460 -0.63310 -0.56705 -0.55657 -0.52929 -0.51294 -0.50346 -0.49171 -0.47754 -0.43357 -0.43073 -0.42443 -0.41608 -0.39807 -0.38234 -0.37772 -0.37347 -0.36677 -0.35246 -0.35136 -0.33937 -0.33160 -0.31476 -0.30837 -0.30360 -0.29597 -0.28955 -0.28755 -0.28637 -0.27814 -0.26996 -0.23517 -0.19445 -0.17357 -0.15402 -0.03848 -0.00490 0.03026 0.05380 0.07901 0.08678 0.09923 0.10371 0.11052 0.11566 0.11806 0.12374 0.12970 0.13423 0.13944 0.14479 0.15313 0.15729 0.16077 0.16576 0.17195 0.17924 0.18837 0.18899 0.19958 0.20794 0.21681 0.22129 0.22816 0.23821 0.24131 0.24410 0.26124 0.26659 0.27125 0.27385 0.28274 0.28519 0.28877 0.29023 0.29982 0.30623 0.32084 0.32544 0.33795 0.34735 0.35152 0.35388 0.35908 0.36894 0.37172 0.37849 0.38764 0.39163 0.39359 0.40357 0.40898 0.41850 0.42421 0.42975 0.43483 0.44454 0.44550 0.45188 0.45452 0.47522 0.48214 0.49188 0.51901 0.53134 0.53645 0.55544 0.56933 0.58413 0.58757 0.59908 0.61795 0.62776 0.63896 0.67337 0.69629 0.71452 0.74041 0.76603 0.80338 0.83390 0.86046 0.86638 0.87216 0.88956 0.92123 0.93167 0.93407 0.95464 0.95691 0.97850 0.98549 0.99635 1.00540 1.01931 1.05164 1.05606 1.08139 1.09833 1.10723 1.12147 1.14544 1.15172 1.16288 1.18092 1.19958 1.22990 1.24247 1.26801 1.27081 1.29073 1.31610 1.40618 1.45846 1.48287 1.51659 1.57717 22.32698 22.50335 22.51949 22.57989 22.58652 22.59648 22.59960 22.63379 22.65799 22.68665 22.69003 22.70080 22.75319 22.80210 31.50190 31.55668 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.079554 -0.408201 -0.365902 -0.347859 -0.437789 -0.449507 -0.374860 -0.567298 0.413802 0.105694 -0.449705 0.226345 -0.408932 -0.354800 -0.261883 -0.218618 0.225038 0.174924 0.174243 0.219615 0.226639 0.205514 0.206619 0.224580 0.191858 0.226739 0.218447 0.220726 0.269084 0.302215 0.230221 0.224896 0.218161 0.219550 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 N N C C C C C C C C C C C C C C -0.079554 -0.105987 0.034060 0.045999 -0.005635 -0.018308 0.043736 -0.128125 0.413802 0.105694 -0.180622 0.226345 -0.178710 -0.129904 -0.043721 0.000932 0.00000 -2.05891703e-01 -4.73383713e-01 1.98636590e-01 2.04936187e+02 -8.35306246e+00 1.73875127e+02 -1.21808221e+01 -3.10236516e-01 1.03850490e+02 -10.9660 0.0001 0.0005 0.0007 4.1295 10.2275 24.0007 34.1892 43.1231 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6246 34.0675 42.6220 57.1247 95.2619 134.7698 177.7801 212.3655 218.8816 232.4105 316.9891 333.6268 403.8897 423.2352 458.2858 499.5835 533.6929 560.6128 575.9183 600.8684 636.0497 642.5075 729.7260 746.9578 747.5409 755.6893 775.6655 788.3589 805.1170 848.1578 851.0428 860.9562 868.0796 900.0208 929.1304 959.3397 968.1330 968.5863 1010.4690 1018.8485 1037.9588 1067.2083 1072.3811 1091.9379 1093.2611 1116.3106 1132.8124 1144.7443 1166.3348 1182.7039 1192.3871 1205.9412 1224.9482 1236.6657 1239.7350 1253.5902 1277.2808 1287.8261 1289.0020 1294.9192 1301.2082 1326.0825 1342.8145 1349.3095 1376.9883 1390.7152 1420.6357 1459.3335 1462.3260 1465.0405 1474.1596 1479.0171 1481.0242 1481.9150 1496.6626 1564.5250 1586.8495 1631.4108 2822.7483 2831.7791 2847.5228 2979.3326 3010.0124 3018.0732 3022.4954 3034.7616 3045.8800 3050.5431 3065.4402 3090.8500 3120.0683 3127.2790 3141.6923 3160.3874 3219.2075 3614.5599 2.9451 3.8977 1.6534 3.7109 2.8927 3.3258 3.2640 2.5883 3.8188 2.8954 4.9423 2.1739 3.9860 2.8362 3.4393 1.2155 5.4927 5.0732 3.0294 3.3015 2.9978 3.2731 2.5517 2.0987 1.7639 2.2001 2.1726 1.4115 1.6003 1.4936 1.5230 2.9880 4.7685 2.6753 1.3815 2.1949 1.4962 1.3652 2.0471 1.9512 3.6692 2.5875 3.0668 1.5727 1.5803 2.2607 1.5153 2.2854 1.1063 1.2603 1.3345 1.4340 1.7861 1.3299 2.0707 1.4127 1.3073 1.2418 1.4565 1.2488 1.7612 1.4835 1.4884 1.7292 1.4360 5.0914 2.3593 2.7060 1.2715 1.0857 1.0942 1.0818 1.1376 2.7080 1.1035 6.3005 6.2148 6.8840 1.0716 1.0718 1.0699 1.0625 1.0595 1.0861 1.0663 1.0856 1.0879 1.0992 1.1046 1.1053 1.0848 1.0889 1.0951 1.1001 1.0983 1.0808 0.0010 0.0027 0.0018 0.0071 0.0155 0.0356 0.0608 0.0688 0.1078 0.0921 0.2926 0.1426 0.3831 0.2993 0.4256 0.1787 0.9218 0.9394 0.5920 0.7023 0.7145 0.7961 0.8006 0.6899 0.5808 0.7403 0.7702 0.5169 0.6112 0.6331 0.6499 1.3049 2.1171 1.2768 0.7027 1.1902 0.8262 0.7546 1.2315 1.1934 2.3291 1.7363 2.0780 1.1048 1.1128 1.6598 1.1457 1.7645 0.8867 1.0387 1.1179 1.2287 1.5791 1.1983 1.8751 1.3080 1.2566 1.2134 1.4258 1.2338 1.7569 1.5371 1.5812 1.8549 1.6043 5.8018 2.8054 3.3953 1.6019 1.3730 1.4010 1.3943 1.4702 3.5038 1.4564 9.0863 9.2203 10.7949 5.0305 5.0641 5.1113 5.5568 5.6555 5.8288 5.7396 5.8906 5.9463 6.0267 6.1156 6.2215 6.2222 6.2746 6.3687 6.4739 6.7059 8.3200 0.6516 0.6834 0.1302 0.7808 0.5387 0.2262 1.6600 4.1636 7.5020 0.6485 0.0474 6.7072 1.7808 12.9893 3.5856 97.8069 2.1742 5.3902 8.5853 2.9470 0.1753 0.2346 1.0636 46.1641 67.4455 2.1118 17.9145 2.3304 11.0039 0.3883 3.7778 13.4381 2.8111 5.5054 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