Gaussian 09 GINC-KIMIK2019 CBGUSER 000040879 EM64L-G09RevD.01 9-May-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 206.1778999999999 0 1 AuxInfo=1/0/N:13,17,16,15,14,8,7,10,6,9,12,11,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:38NCCCCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s4s5;s3;s5s7;s2;s4;s9;s10s11;s1;s11;s12;s14;s15s16;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8878.inp" -scrdir="/scratch/" chk=000040879.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 000040879 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 3 5 13 3 4 9 18 7 19 6 10 20 6 8 21 22 23 8 24 25 26 27 11 28 29 12 30 31 12 14 15 32 33 34 16 35 17 36 17 37 38 1.4776 1.4722 1.4599 1.5617 1.5455 1.545 1.0994 1.5353 1.0965 1.544 1.5329 1.099 1.5485 1.5339 1.0958 1.0978 1.0973 1.5337 1.0966 1.0947 1.0947 1.0966 1.5036 1.0979 1.0967 1.5023 1.0972 1.0988 1.4002 1.4051 1.4049 1.0956 1.0955 1.0946 1.394 1.0876 1.3941 1.0876 1.3901 1.0859 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 5 3 3 3 4 4 9 1 1 1 2 2 7 2 2 2 6 6 10 1 1 1 6 6 8 4 4 4 5 5 22 3 3 3 8 8 24 5 5 5 7 7 26 2 2 2 11 11 28 4 4 4 12 12 30 9 9 12 10 10 11 1 1 1 32 32 33 11 11 16 12 12 17 14 14 17 15 15 16 1 1 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 13 13 4 9 18 9 18 18 2 7 19 7 19 19 6 10 20 10 20 20 6 8 21 8 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 12 14 14 11 15 15 32 33 34 33 34 34 16 35 35 17 36 36 17 37 37 16 38 38 102.8913 113.1365 113.2648 110.7 110.1109 108.4904 112.3052 107.3964 107.6822 107.4026 103.6846 112.641 112.1931 109.0839 111.7139 111.0135 113.3838 107.7519 113.6339 105.8222 104.556 106.7297 103.8497 112.8375 112.1993 108.9214 112.1517 111.9399 110.1369 109.2529 109.452 109.257 106.6561 104.6201 110.6181 112.8635 109.3731 112.0559 107.311 104.5585 112.8668 110.656 112.0433 109.3965 107.3215 115.3913 107.9702 111.0 109.2915 106.2314 106.6156 115.951 109.4749 107.9285 109.8149 106.4971 106.7347 121.8423 118.7183 119.3323 121.9103 118.6744 119.3215 110.0002 109.9655 114.0545 106.6092 107.9636 107.954 120.8402 120.1313 119.028 120.8454 120.1312 119.0231 119.8233 120.0501 120.1264 119.823 120.0471 120.1297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 5 5 5 13 13 13 3 3 3 13 13 13 3 3 3 5 5 5 4 4 4 9 9 9 18 18 18 3 3 3 9 9 9 18 18 18 3 3 3 4 4 4 18 18 18 1 1 1 2 2 2 19 19 19 2 2 2 10 10 10 20 20 20 2 2 2 6 6 6 20 20 20 1 1 1 8 8 8 21 21 21 1 1 1 6 6 6 21 21 21 3 3 3 24 24 24 25 25 25 2 2 28 28 29 29 4 4 30 30 31 31 9 9 14 14 9 9 12 12 10 10 11 11 11 11 35 35 12 12 36 36 14 14 37 37 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 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 3 3 5 5 5 5 5 5 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 7 19 2 7 19 6 8 21 6 8 21 32 33 34 32 33 34 1 7 19 1 7 19 1 7 19 6 10 20 6 10 20 6 10 20 11 28 29 11 28 29 11 28 29 8 24 25 8 24 25 8 24 25 5 22 23 5 22 23 5 22 23 12 30 31 12 30 31 12 30 31 4 22 23 4 22 23 4 22 23 7 26 27 7 26 27 7 26 27 5 26 27 5 26 27 5 26 27 12 14 12 14 12 14 11 15 11 15 11 15 10 15 10 15 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 75.3748 -43.5546 -164.4942 -162.0486 79.0221 -41.9176 -74.9636 43.751 165.4334 162.546 -78.7394 42.943 -179.6361 63.2432 -58.1773 -63.0337 179.8456 58.4251 -60.4143 52.8907 177.2201 64.3666 177.6716 -57.999 -178.0193 -64.7143 59.6151 44.1123 173.4568 -71.3335 -79.4133 49.9311 165.1409 162.3854 -68.2702 46.9396 -164.2957 73.1292 -43.3905 -40.4414 -163.0165 80.4639 77.5909 -44.9842 -161.5039 26.1674 -91.5054 148.2512 -89.4134 152.9138 32.6704 147.7298 30.0571 -90.1864 -44.7732 77.2386 -165.9251 -173.9846 -51.9729 64.8635 71.864 -166.1242 -49.2879 -37.5524 -162.4403 81.748 90.4475 -34.4405 -150.2521 -154.6477 80.4643 -35.3474 60.8153 -61.5878 -178.0352 -52.3027 -174.7058 68.8468 -177.0805 60.5163 -55.931 -26.6232 -148.6528 91.0612 88.2632 -33.7664 -154.0524 -148.7617 89.2087 -31.0773 0.1974 122.7654 -118.3463 118.7188 -118.7132 0.1751 -122.4135 0.1545 119.0428 18.8991 -164.8888 140.7674 -43.0206 -104.5597 71.6524 15.4501 -168.0963 140.1634 -43.383 -104.6281 71.8255 -5.9177 177.6509 177.8928 1.4615 -177.4208 2.3218 -1.1118 178.6309 -177.6217 2.1554 -1.0743 178.7028 0.3367 -179.82 -179.4087 0.4346 0.2992 -179.8225 -179.4803 0.3979 0.0744 -179.8038 -179.7689 0.353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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= 10440 NPrTT= 52423 LenC2= 9745 LenP2D= 32629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.55D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00433 0.00464 0.00736 0.00899 0.01086 0.01314 0.01622 0.01840 0.02079 0.02088 0.02096 0.02176 0.02185 0.02193 0.02338 0.02445 0.02911 0.03065 0.03476 0.03826 0.03914 0.04081 0.04442 0.04564 0.04727 0.04846 0.05014 0.05213 0.05384 0.05461 0.05531 0.05705 0.05907 0.06296 0.06443 0.06820 0.06929 0.06942 0.07081 0.07440 0.07648 0.07952 0.08668 0.08927 0.09693 0.09840 0.10005 0.10147 0.10367 0.11670 0.12265 0.14088 0.15928 0.15984 0.15997 0.15999 0.16002 0.16003 0.16018 0.16328 0.17444 0.19569 0.22001 0.22612 0.23867 0.24423 0.24514 0.24812 0.25256 0.26570 0.26902 0.27594 0.28287 0.29211 0.30228 0.31219 0.31535 0.31861 0.32416 0.33774 0.33818 0.33902 0.33923 0.33928 0.34020 0.34037 0.34067 0.34087 0.34121 0.34173 0.34188 0.34215 0.34270 0.34287 0.34418 0.34960 0.35092 0.35132 0.35288 0.35490 0.37513 0.40416 0.41418 0.44711 0.45865 0.46825 0.47331 RFO step: Lambda=-5.36549874D-08. 1 2 0.00049321 0.00000014 0.00000174 0.00000174 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.83443 2.83291 2.79692 2.94943 2.94438 2.92762 2.09836 2.97075 2.08974 2.93409 2.92122 2.09663 2.93299 2.97533 2.08749 2.09034 2.09475 2.96266 2.08755 2.08816 2.08746 2.08788 2.87823 2.09559 2.09635 2.88000 2.09469 2.09998 2.68627 2.68262 2.68056 2.08790 2.08792 2.11062 2.66505 2.07471 2.66545 2.07495 2.67449 2.07122 2.07108 1.77047 1.99121 1.99308 1.90847 1.91258 1.88886 1.96585 1.88112 1.90525 1.88227 1.82744 1.91394 1.96087 1.91246 1.96319 1.93301 1.94487 1.87089 1.98597 1.86640 1.85556 1.87700 1.82534 1.91670 1.95279 1.92306 1.96444 1.93203 1.92982 1.91192 1.89383 1.91810 1.87729 1.81406 1.92750 1.95203 1.93779 1.96216 1.87142 1.81126 1.95044 1.92959 1.96297 1.93747 1.87314 2.02362 1.90862 1.86285 1.91084 1.89444 1.85573 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-0.00012 0.00025 0.00021 0.00021 0.00017 2.83441 2.83293 2.79688 2.94956 2.94443 2.92768 2.09834 2.97086 2.08976 2.93411 2.92118 2.09660 2.93289 2.97556 2.08751 2.09032 2.09471 2.96269 2.08752 2.08816 2.08747 2.08784 2.87818 2.09559 2.09634 2.88001 2.09474 2.09994 2.68620 2.68266 2.68061 2.08790 2.08791 2.11068 2.66497 2.07472 2.66537 2.07497 2.67454 2.07122 2.07107 1.77049 1.99130 1.99313 1.90840 1.91265 1.88880 1.96586 1.88112 1.90530 1.88246 1.82739 1.91389 1.96079 1.91256 1.96308 1.93299 1.94500 1.87089 1.98592 1.86630 1.85559 1.87692 1.82535 1.91665 1.95281 1.92317 1.96442 1.93188 1.92982 1.91193 1.89382 1.91812 1.87743 1.81401 1.92751 1.95194 1.93790 1.96203 1.87154 1.81128 1.95043 1.92950 1.96290 1.93746 1.87331 2.02356 1.90871 1.86266 1.91065 1.89473 1.85580 2.00202 1.91463 1.89021 1.91533 1.88705 1.84795 2.12644 2.08097 2.07472 2.10939 2.09052 2.08229 1.90420 1.90520 2.00421 1.88169 1.88251 1.88238 2.12124 2.07409 2.08785 2.11910 2.07616 2.08793 2.08562 2.09755 2.10000 2.08331 2.09901 2.10086 1.31300 -0.77848 -2.88846 -2.81869 1.37302 -0.73696 -1.29584 0.78272 2.89454 2.83710 -1.36752 0.74430 -3.12685 1.10411 -1.01166 -1.10137 3.12958 1.01381 -1.10267 0.90235 3.09794 1.05992 3.06493 -1.02266 3.13592 -1.14225 1.05335 0.83455 3.06411 -1.19547 -1.29640 0.93316 2.95677 2.88398 -1.16964 0.85396 -2.77385 1.33948 -0.66117 -0.64531 -2.81516 1.46737 1.44355 -0.72630 -2.72696 0.47066 -1.60892 2.59148 -1.56758 2.63603 0.55324 2.54775 0.46817 -1.61462 -0.83587 1.26332 -2.95370 -3.04290 -0.94370 1.12246 1.19698 -2.98701 -0.92085 -0.81193 -2.97669 1.29726 1.38878 -0.77598 -2.78522 -2.84489 1.27354 -0.73570 1.08840 -1.03215 -3.08061 -0.90659 -3.02714 1.20758 -3.10612 1.05651 -0.99195 -0.48278 -2.60214 1.59570 1.54375 -0.57561 -2.66096 -2.56264 1.60119 -0.48416 0.00709 2.11808 -2.06592 2.07956 -2.09264 0.00654 -2.10699 0.00400 2.10318 0.23433 -2.95708 2.40317 -0.78824 -1.86107 1.23070 0.40882 -2.78055 2.57321 -0.61617 -1.70210 1.39171 -0.11073 3.07842 3.08050 -0.01353 -3.08783 0.04818 0.00544 3.14145 -3.08322 0.05418 0.01133 -3.13445 0.00526 -3.14063 -3.13071 0.00659 -0.00061 -3.14154 -3.13799 0.00427 -0.00765 3.13327 3.13824 -0.00402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.002286 0.000493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.278888e-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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 3 5 13 3 4 9 18 7 19 6 10 20 6 8 21 22 23 8 24 25 26 27 11 28 29 12 30 31 12 14 15 32 33 34 16 35 17 36 17 37 38 1.4999 1.4991 1.4801 1.5608 1.5581 1.5492 1.1104 1.5721 1.1058 1.5527 1.5458 1.1095 1.5521 1.5745 1.1047 1.1062 1.1085 1.5678 1.1047 1.105 1.1046 1.1049 1.5231 1.1089 1.1093 1.524 1.1085 1.1113 1.4215 1.4196 1.4185 1.1049 1.1049 1.1169 1.4103 1.0979 1.4105 1.098 1.4153 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 5 3 3 3 4 4 9 1 1 1 2 2 7 2 2 2 6 6 10 1 1 1 6 6 8 4 4 4 5 5 22 3 3 3 8 8 24 5 5 5 7 7 26 2 2 2 11 11 28 4 4 4 12 12 30 9 9 12 10 10 11 1 1 1 32 32 33 11 11 16 12 12 17 14 14 17 15 15 16 1 1 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 13 13 4 9 18 9 18 18 2 7 19 7 19 19 6 10 20 10 20 20 6 8 21 8 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 12 14 14 11 15 15 32 33 34 33 34 34 16 35 35 17 36 36 17 37 37 16 38 38 101.4402 114.0877 114.1953 109.3474 109.5825 108.2237 112.635 107.7801 109.1628 107.8461 104.7047 109.6606 112.3493 109.576 112.4828 110.7532 111.4327 107.1943 113.7879 106.937 106.3155 107.5443 104.5845 109.8187 111.8868 110.1833 112.554 110.6969 110.5708 109.545 108.5084 109.8989 107.5609 103.9379 110.4379 111.843 111.0269 112.4234 107.2244 103.7777 111.7519 110.5576 112.4698 111.009 107.3232 115.9448 109.3557 106.7333 109.4831 108.5434 106.3254 114.7139 109.7041 108.2919 109.7448 108.1093 105.8832 121.8298 119.2345 118.8746 120.8515 119.7838 119.3082 109.1008 109.159 114.8326 107.8067 107.8637 107.857 121.5339 118.8435 119.6218 121.4117 118.9608 119.6271 119.4992 120.1798 120.3205 119.367 120.2631 120.3699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 5 5 5 13 13 13 3 3 3 13 13 13 3 3 3 5 5 5 4 4 4 9 9 9 18 18 18 3 3 3 9 9 9 18 18 18 3 3 3 4 4 4 18 18 18 1 1 1 2 2 2 19 19 19 2 2 2 10 10 10 20 20 20 2 2 2 6 6 6 20 20 20 1 1 1 8 8 8 21 21 21 1 1 1 6 6 6 21 21 21 3 3 3 24 24 24 25 25 25 2 2 28 28 29 29 4 4 30 30 31 31 9 9 14 14 9 9 12 12 10 10 11 11 11 11 35 35 12 12 36 36 14 14 37 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 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 3 3 5 5 5 5 5 5 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 7 19 2 7 19 6 8 21 6 8 21 32 33 34 32 33 34 1 7 19 1 7 19 1 7 19 6 10 20 6 10 20 6 10 20 11 28 29 11 28 29 11 28 29 8 24 25 8 24 25 8 24 25 5 22 23 5 22 23 5 22 23 12 30 31 12 30 31 12 30 31 4 22 23 4 22 23 4 22 23 7 26 27 7 26 27 7 26 27 5 26 27 5 26 27 5 26 27 12 14 12 14 12 14 11 15 11 15 11 15 10 15 10 15 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 75.244 -44.5903 -165.4936 -161.491 78.6747 -42.2286 -74.2406 44.853 165.8536 162.5681 -78.3384 42.6622 -179.16 63.2646 -57.9652 -63.1159 179.3087 58.0789 -63.195 51.6834 177.4888 60.7118 175.5902 -58.6044 179.654 -65.4676 60.3378 47.8125 175.5564 -68.5063 -74.2794 53.4645 169.4018 165.2428 -67.0133 48.924 -158.9536 76.7104 -37.9172 -36.9945 -161.3306 84.0419 82.6857 -41.6503 -156.2779 26.9411 -92.2032 148.4679 -89.8327 151.0231 31.6942 145.9577 26.8135 -92.5155 -47.8635 72.4175 -169.21 -174.3102 -54.0291 64.3434 68.6144 -171.1046 -52.7321 -46.5321 -170.5777 74.2998 79.5573 -44.4883 -159.6108 -163.0069 72.9475 -42.175 62.3328 -59.1716 -176.5299 -51.9733 -173.4778 69.164 -177.9931 60.5024 -56.8558 -27.6844 -149.1191 91.4069 88.4323 -33.0023 -152.4764 -146.8549 91.7105 -27.7636 0.435 121.3879 -118.3464 119.176 -119.8711 0.3946 -120.7041 0.2489 120.5145 13.4759 -169.3994 137.7461 -45.1292 -106.5853 70.5394 23.467 -159.286 147.491 -35.2621 -97.4653 79.7816 -6.406 176.3341 176.4593 -0.8006 -176.8826 2.7939 0.3278 180.0042 -176.6253 3.1303 0.6643 -179.5801 0.305 -179.9434 -179.3689 0.3826 -0.0301 -179.9943 -179.7841 0.2517 -0.453 179.5111 179.7958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:13,17,16,15,14,8,7,10,6,9,12,11,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:38NCCCCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s4s5;s3;s5s7;s2;s4;s9;s10s11;s1;s11;s12;s14;s15s16;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.450011 0.000000 1.477622 1.561687 0.000000 2.927033 1.545544 2.556150 0.000000 1.472161 2.892631 2.306783 2.562833 0.000000 2.424322 2.546362 2.866520 1.543978 1.548450 0.000000 2.369407 2.570516 1.535349 2.975931 2.426451 3.225254 0.000000 2.366682 3.249795 2.428609 2.982776 1.533896 2.558388 1.533670 0.000000 2.957778 1.545004 2.546593 2.566775 3.735409 3.252059 3.923204 4.512918 0.000000 4.289779 2.572792 3.939591 1.532942 3.941927 2.575162 4.454621 4.458969 2.990509 0.000000 4.205447 2.576863 3.907182 2.939628 4.667426 3.716700 5.123871 5.532225 1.503628 2.537968 0.000000 4.690646 2.942743 4.413032 2.573379 4.719405 3.427462 5.324521 5.498712 2.538322 1.502282 1.400221 0.000000 1.459905 3.764482 2.451511 4.365730 2.448752 3.743678 3.015726 3.012254 4.135727 5.749624 5.473177 6.095301 0.000000 5.263612 3.854882 5.048551 4.340557 5.886121 4.995623 6.380618 6.842368 2.503079 3.815525 1.405060 2.421231 6.376333 0.000000 6.030501 4.341015 5.817524 3.853713 5.978267 4.578926 6.697788 6.793594 3.816021 2.501243 2.421000 1.404946 7.420706 2.776715 0.000000 6.479780 5.002183 6.308341 5.198328 6.928078 5.838918 7.557616 7.911690 3.795115 4.306680 2.434262 2.805820 7.646173 1.394003 2.409070 0.000000 6.806375 5.197725 6.631669 5.002619 6.967734 5.665576 7.693805 7.890774 4.307751 3.793600 2.805647 2.434341 8.104425 2.408960 1.394136 1.390105 0.000000 3.398074 1.099400 2.176367 2.147888 3.810248 3.457603 2.836100 3.816126 2.151176 2.854982 2.949548 3.243844 4.589082 4.138677 4.544681 5.220416 5.386636 0.000000 2.152465 2.181955 1.096502 3.498639 3.293494 3.911504 2.192104 3.349142 2.755851 4.742377 4.229672 4.990076 2.630974 5.170848 6.373493 6.512623 7.026016 2.493121 0.000000 3.443915 2.152295 2.858097 1.099033 2.846498 2.125338 2.697324 2.693053 3.480982 2.098720 3.901435 3.411341 4.768785 5.304282 4.583713 6.118830 5.820064 2.361751 3.811803 0.000000 2.149473 3.934426 3.297024 3.499216 1.095792 2.167692 3.354223 2.195711 4.591445 4.734382 5.440942 5.462805 2.637578 6.573787 6.624145 7.557176 7.579516 4.891042 4.186468 3.790193 0.000000 2.671262 2.935640 3.376230 2.180808 2.175981 1.097753 4.080952 3.497686 3.093010 2.772129 3.351020 3.170893 3.921350 4.453617 4.201382 5.231557 5.126429 3.942771 4.288649 3.038356 2.497942 0.000000 3.380504 3.479299 3.814745 2.169117 2.173100 1.097252 3.840200 2.868401 4.262559 2.856826 4.519726 3.934761 4.574364 5.793332 4.886967 6.469759 6.084015 4.251284 4.895229 2.371963 2.465303 1.760544 0.000000 2.889606 3.477667 2.178447 4.059888 3.156352 4.210419 1.096611 2.161132 4.692873 5.535293 6.009520 6.338371 3.012010 7.187298 7.726133 8.429358 8.664722 3.650976 2.386847 3.775184 3.903590 5.009010 4.814748 0.000000 3.298317 2.675483 2.204945 2.955051 3.206062 3.612858 1.094715 2.193504 4.172939 4.254801 5.202923 5.245710 4.089315 6.498408 6.561187 7.593848 7.620759 2.548484 2.767957 2.369928 4.185364 4.552319 4.094518 1.765044 0.000000 3.296525 3.639241 3.210438 2.968052 2.203695 2.672487 2.193350 1.094718 5.007478 4.264298 5.812179 5.517353 4.085798 7.186174 6.713371 8.131415 7.926660 4.064534 4.185096 2.364551 2.765472 3.735317 2.600856 2.904595 2.355605 0.000000 2.884008 4.232891 3.155850 4.066911 2.177656 3.468864 2.161445 1.096629 5.416971 5.540175 6.520336 6.553196 3.004109 7.787022 7.847758 8.894195 8.921063 4.789644 3.891196 3.771170 2.397133 4.307946 3.683049 2.261632 2.906813 1.765179 0.000000 3.514611 2.153859 2.865668 3.477668 4.528195 4.259868 4.270659 5.139902 1.097907 3.897681 2.134735 3.344357 4.450343 2.680346 4.504302 4.040869 4.784176 2.357626 2.642119 4.246389 5.406463 4.154921 5.288611 4.861134 4.479177 5.713751 5.972953 0.000000 2.521295 2.191835 2.672487 2.996906 3.434723 3.142098 4.133871 4.493077 1.096673 3.567342 2.094142 3.106483 3.554192 2.826128 4.300510 4.103124 4.700834 3.056337 2.897860 3.989131 4.097661 2.731542 4.197208 4.826778 4.632514 5.122541 5.277005 1.759739 0.000000 4.792099 3.491650 4.689024 2.162248 4.156858 2.645046 5.058681 4.742324 3.894494 1.097219 3.346274 2.139685 6.226498 4.507569 2.688788 4.789802 4.048563 3.881414 5.594018 2.562719 4.757005 2.767616 2.524611 6.154067 4.903444 4.393638 5.770450 4.878781 4.274119 0.000000 5.011116 2.975358 4.378184 2.143400 4.678711 3.444139 4.699161 4.891190 3.571425 1.098760 3.111330 2.097996 6.451013 4.306689 2.830462 4.707136 4.108651 2.842213 5.099211 2.240895 5.552019 3.815380 3.628572 5.750952 4.242999 4.566398 5.982608 4.283075 4.350675 1.762224 0.000000 2.103751 4.533939 3.396645 4.916218 2.731998 3.988933 3.928294 3.564808 4.744996 6.215368 5.942727 6.515670 1.095597 6.771445 7.759697 7.967951 8.407333 5.463009 3.670414 5.392368 2.478120 3.977701 4.706867 3.974074 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15940 0.83079 0.83318 0.76085 1.10812 0.94743 0.96562 0.29473 0.05781 0.10266 1.17432 0.81398 0.72003 0.60546 0.85759 0.86127 0.90266 0.04463 -0.01405 0.18932 1.17436 0.81397 0.72979 0.59335 0.88285 0.91717 0.79626 0.05012 0.20593 0.00896 1.17427 0.81404 0.71626 0.59820 0.87674 0.88473 0.87521 0.01536 0.06813 0.05481 1.17436 0.81401 0.73297 0.57565 0.88848 0.79175 0.91975 0.05640 0.00842 0.17600 1.17428 0.81409 0.72438 0.63406 0.87293 0.91217 0.88466 0.14005 0.21839 0.15306 1.17425 0.81415 0.72441 0.60766 0.90567 0.88256 0.89491 0.20165 0.15762 0.16215 1.17425 0.81418 0.72539 0.60484 0.91618 0.91208 0.85458 0.21922 0.20604 0.08156 1.17419 0.81407 0.72008 0.66626 0.87543 0.89561 0.93450 0.08626 0.19126 0.23457 1.17420 0.81406 0.71974 0.68611 0.87690 0.89986 0.92791 0.10843 0.19228 0.22686 1.17435 0.81380 0.75440 0.40043 0.91331 0.92315 0.76951 -0.06626 -0.15019 0.18660 1.17433 0.81379 0.75376 0.39179 0.91517 0.91813 0.77702 -0.07467 -0.13919 0.19412 1.17423 0.81425 0.73639 0.68058 0.86712 0.89411 0.94426 0.15840 0.17234 0.22854 1.17434 0.81400 0.75104 0.53487 0.92223 0.93797 0.77687 0.02624 0.21523 0.24942 1.17434 0.81400 0.75109 0.53335 0.92223 0.93818 0.77671 0.03418 0.20644 0.24822 1.17436 0.81411 0.75355 0.51180 0.92989 0.93071 0.77130 0.09561 0.03793 0.23703 1.17436 0.81411 0.75301 0.51392 0.93436 0.92499 0.77356 0.14365 -0.01553 0.24413 0.52262 0.24893 0.52339 0.23733 0.52552 0.25184 0.52353 0.23773 0.51664 0.24617 0.52023 0.27988 0.52077 0.24175 0.51925 0.25461 0.51908 0.25773 0.52078 0.23976 0.51833 0.27091 0.51061 0.21296 0.51669 0.26193 0.51697 0.25761 0.51725 0.25172 0.51740 0.25297 0.52189 0.27766 0.52176 0.24033 0.52207 0.24350 0.52171 0.25045 0.52175 0.25054 -2.0416 0.4439 -0.5267 2.1546 -97.6228 -96.6456 -104.0486 1.2234 0.6497 1.2612 1.8162 2.7934 -4.6096 1.2234 0.6497 1.2612 31.2253 -4.2280 -1.0791 18.3876 -7.3675 14.5179 -4.4536 1.3001 -1.8637 -0.4405 -4275.9834 -937.0241 -473.8218 7.9885 30.5921 -11.1797 8.6441 -21.0335 -2.0022 -865.1826 -864.7890 -243.6630 3.9971 3.6429 2.5574 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 0 206.1778999999999 AuxInfo=1/0/N:13,17,16,15,14,8,7,10,6,9,12,11,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:38NCCCCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s4s5;s3;s5s7;s2;s4;s9;s10s11;s1;s11;s12;s14;s15s16;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.473987 0.000000 1.499913 1.560770 0.000000 2.956532 1.558098 2.544598 0.000000 1.499114 2.903855 2.321435 2.554025 0.000000 2.461511 2.559851 2.880513 1.552651 1.552074 0.000000 2.432727 2.602564 1.572053 2.962927 2.472372 3.264279 0.000000 2.432080 3.294535 2.473169 2.975504 1.574477 2.590331 1.567771 0.000000 2.929158 1.549230 2.541056 2.585686 3.696764 3.215896 3.955629 4.533478 0.000000 4.331100 2.564667 3.928650 1.545841 3.952237 2.595488 4.441920 4.463560 3.009883 0.000000 4.150886 2.604730 3.911250 2.953514 4.577184 3.610985 5.163612 5.526349 1.523094 2.562289 0.000000 4.673520 2.972034 4.421312 2.585005 4.648991 3.333803 5.351075 5.486603 2.573761 1.524031 1.421512 0.000000 1.480066 3.808980 2.500485 4.411683 2.501334 3.801089 3.097742 3.094142 4.132073 5.810706 5.440598 6.100194 0.000000 5.186834 3.904374 5.070498 4.364135 5.770917 4.866724 6.443656 6.834963 2.539087 3.853265 1.419583 2.446391 6.312179 0.000000 5.990922 4.389123 5.833782 3.871293 5.872656 4.449672 6.733502 6.763330 3.862734 2.546070 2.450898 1.418492 7.396736 2.801442 0.000000 6.404477 5.070888 6.342214 5.234137 6.800056 5.696079 7.630288 7.897705 3.849386 4.366491 2.469459 2.843935 7.576835 1.410282 2.439349 0.000000 6.749205 5.268539 6.666121 5.035123 6.843176 5.520348 7.756496 7.866466 4.371080 3.853508 2.849719 2.467216 8.056582 2.440810 1.410494 1.415277 0.000000 3.430518 1.110402 2.180129 2.171934 3.840983 3.490656 2.869148 3.875832 2.182309 2.839343 3.044170 3.324587 4.637989 4.271698 4.667578 5.384484 5.550146 0.000000 2.142132 2.194420 1.105840 3.506779 3.303329 3.927417 2.241386 3.400742 2.763459 4.746454 4.265439 5.030330 2.637632 5.232562 6.430723 6.591792 7.108080 2.510396 0.000000 3.449904 2.163488 2.814851 1.109488 2.826385 2.155313 2.622829 2.638735 3.508460 2.141078 3.961074 3.477591 4.781782 5.380483 4.672056 6.221011 5.925831 2.391650 3.791693 0.000000 2.142548 3.947206 3.304234 3.514922 1.104651 2.193690 3.403629 2.243529 4.535903 4.776137 5.320792 5.381232 2.644010 6.401389 6.487835 7.361704 7.398436 4.925994 4.175615 3.803876 0.000000 2.674556 2.915628 3.361791 2.200280 2.173135 1.106158 4.109604 3.532810 3.003362 2.816174 3.166524 3.035629 3.949739 4.224476 4.018675 4.988644 4.900520 3.940744 4.264189 3.082052 2.514462 0.000000 3.431354 3.511817 3.848652 2.188848 2.192909 1.108492 3.897169 2.910206 4.239618 2.880934 4.414561 3.826600 4.644640 5.651902 4.720998 6.297963 5.896991 4.308688 4.933131 2.433654 2.513575 1.786689 0.000000 2.959815 3.504106 2.214609 4.053967 3.226508 4.266000 1.104681 2.218345 4.724749 5.525866 6.054797 6.372108 3.109607 7.259369 7.771467 8.512837 8.739081 3.667117 2.428014 3.705817 3.978051 5.052770 4.891889 0.000000 3.358804 2.693597 2.232720 2.921330 3.250619 3.641489 1.105007 2.236200 4.200816 4.204439 5.251553 5.268635 4.175541 6.583658 6.607928 7.695679 7.707568 2.569893 2.824396 2.278726 4.244976 4.568952 4.146025 1.778844 0.000000 3.359812 3.681724 3.256170 2.945236 2.233443 2.685961 2.236495 1.104635 5.022469 4.244013 5.795603 5.483236 4.171717 7.168853 6.659133 8.104203 7.881565 4.131697 4.248228 2.310860 2.819944 3.758354 2.622653 2.974589 2.411466 0.000000 2.953647 4.290327 3.220816 4.067209 2.218421 3.499099 2.218250 1.104858 5.447382 5.551831 6.516402 6.541770 3.097559 7.776268 7.808950 8.869475 8.883703 4.864620 3.964545 3.724075 2.436567 4.343445 3.716171 2.360257 2.977771 1.779816 0.000000 3.531320 2.183727 2.915941 3.513687 4.541480 4.258394 4.362851 5.220576 1.108940 3.900116 2.162461 3.377035 4.491626 2.736583 4.556775 4.112548 4.861494 2.399785 2.707620 4.294625 5.395274 4.086910 5.299005 4.953218 4.563750 5.788260 6.072133 0.000000 2.367151 2.149509 2.558626 2.995318 3.302506 3.071255 4.057274 4.408108 1.109340 3.637987 2.150611 3.191192 3.421546 2.893673 4.391179 4.191351 4.803801 3.042345 2.783906 3.965344 3.946087 2.641414 4.142875 4.743945 4.566642 5.045134 5.189514 1.775380 0.000000 4.907709 3.517588 4.715971 2.184895 4.223909 2.733754 5.041827 4.745895 3.976996 1.108461 3.410100 2.166281 6.364768 4.579760 2.698664 4.861373 4.088981 3.867328 5.636422 2.559223 4.878466 2.949545 2.585538 6.146300 4.817314 4.334881 5.780913 4.937058 4.437809 0.000000 5.026583 2.908554 4.320288 2.168604 4.712008 3.506691 4.666991 4.923889 3.518559 1.111262 3.113135 2.147189 6.481082 4.333444 2.965743 4.795426 4.239426 2.741988 5.036778 2.334442 5.628221 3.875207 3.743733 5.707659 4.174614 4.610296 6.024588 4.190015 4.351374 1.771388 0.000000 2.116971 4.571397 3.441652 4.957185 2.775030 4.034858 4.009814 3.640164 4.723258 6.276295 5.867457 6.486379 1.104871 6.641426 7.681704 7.818995 8.285040 5.508511 3.679413 5.407012 2.472235 3.999748 4.761124 4.081207 5.089785 4.643269 3.514067 5.185985 3.843964 6.699962 7.071319 0.000000 2.117718 4.035538 2.775731 4.953588 3.442454 4.561717 3.645763 4.007784 4.093336 6.264597 5.483116 6.361788 1.104880 6.184274 7.657701 7.515331 8.171660 4.759675 2.467735 5.403088 3.684414 4.588250 5.510398 3.526872 4.650687 5.088641 4.069358 4.190569 3.378190 6.947625 6.876134 1.785532 0.000000 2.196933 4.312197 2.826692 4.844173 2.828997 4.302157 2.854077 2.849290 4.928338 6.342276 6.282376 6.837764 1.116890 7.253515 8.174994 8.528088 8.938829 4.995349 2.945516 4.970113 2.955890 4.679876 5.013664 2.543429 3.946573 3.940348 2.529141 5.247642 4.367426 6.863256 6.912134 1.795902 1.795831 0.000000 5.254239 4.234235 5.166498 4.988867 6.087468 5.425730 6.652969 7.163697 2.718588 4.732083 2.173550 3.437333 6.182980 1.097889 3.899313 2.173672 3.435258 4.597214 5.114033 5.999413 6.689071 4.768772 6.320841 7.342723 6.889796 7.640497 8.029775 2.561386 2.889379 5.531685 5.193360 6.516786 5.871294 7.158853 0.000000 6.607089 5.008892 6.444648 4.200618 6.260137 4.745941 7.145898 7.041784 4.743614 2.731984 3.441285 2.173959 8.048086 3.899451 1.098015 3.434422 2.174024 5.236529 7.146280 4.824790 6.838436 4.442948 4.769580 8.223874 6.929445 6.768085 8.086868 5.498002 5.274183 2.485378 3.023533 8.311593 8.418388 8.753625 4.997318 0.000000 7.257274 6.040587 7.241646 6.298931 7.746994 6.706185 8.594942 8.892850 4.716537 5.462340 3.458996 3.939946 8.332613 2.178149 3.436486 1.096044 2.184156 6.337774 7.394239 7.297281 8.259044 5.936228 7.323409 9.432812 8.694951 9.148256 9.836491 4.825727 4.968180 5.938939 5.864749 8.528434 8.177633 9.325738 2.503954 4.344971 0.000000 7.792923 6.334674 7.742249 6.002150 7.812787 6.437338 8.793437 8.842207 5.466820 4.724240 3.945653 3.457608 9.098029 3.437719 2.179167 2.184620 1.095967 6.587980 8.202215 6.844967 8.315318 5.801937 6.700218 9.794120 8.713547 8.793627 9.858024 5.938815 5.872867 4.789738 5.044496 9.277751 9.230505 9.986501 4.345377 2.505652 2.522704 0.000000 1.1404688 0.2963030 0.2688884 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= 208 209 209 209 209 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 10440 NPrTT= 52423 LenC2= 9747 LenP2D= 32571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -675.775784750618 -675.877751820029 -0.101967069411 -676.091795019823 -0.214043199794 -676.095800660976 -0.004005641153 -676.100783220529 -0.004982559552 -676.101128976458 -0.000345755929 -676.101167476700 -0.000038500242 -676.101171112656 -0.000003635957 -676.101546642113 -0.000375529457 -676.101547428074 -0.000000785961 -676.101547367254 0.000000060820 -676.101547474974 -0.000000107720 -676.101547480575 -0.000000005600 -676.101547480908 -0.000000000334 -676.101547480917 -0.000000000008 -676.101547480933 -0.000000000016 -676.101547481 16 6.733970745713e+02 -4.066655067453e+03 1.468929600773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.03211627e-01 1.74654182e-01 -2.07219082e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005180958 -0.019431313 0.011218485 0.002304423 -0.005459816 0.003972126 0.016295647 0.006188075 -0.003072078 -0.008486603 0.002308480 0.002495979 0.015853197 0.008485885 0.004600782 0.000039253 0.000694846 0.002033873 -0.008020140 0.003683395 -0.014159192 -0.012173284 0.013300739 -0.001773948 -0.003621901 0.001772436 -0.003719507 -0.002733095 -0.001782308 -0.003615908 -0.004008328 -0.006503632 -0.001283100 0.001378123 0.006719852 0.001112295 0.002496585 -0.008354643 0.005615288 0.001004330 -0.004285753 -0.001047432 0.001690364 0.003760835 0.001577375 0.005861894 -0.014004173 0.000866737 0.010540562 0.011275160 0.002162988 0.000493406 0.000249290 -0.007383784 0.000397387 -0.006742781 0.001814199 -0.006339882 0.002549123 -0.005080168 -0.001826180 -0.004696800 0.004943746 0.001473846 -0.004727780 0.004083713 -0.000411174 0.007604714 0.002033735 -0.003138620 -0.003349938 -0.004414245 0.002329083 0.002550331 -0.005755578 0.000518145 0.006499729 0.000702495 -0.005230121 0.001640888 0.003300349 0.000633399 -0.006545203 -0.003207627 -0.009500201 -0.001660786 0.004388670 0.000425081 0.005690402 0.003646599 0.000970965 0.005821969 -0.005771768 -0.000781577 0.000906188 0.006273938 0.001532026 -0.005456792 -0.003083693 -0.013290055 0.002581820 -0.005087462 -0.002935288 -0.006184276 -0.001388968 -0.000629626 0.007051738 0.000800532 0.005249430 -0.004682594 0.000776371 0.006457973 0.002532693 0.001424181 0.019431313 0.005914400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -676.111760094958 -676.111771243971 -0.000011149013 -676.111771210849 0.000000033123 -676.111771296910 -0.000000086061 -676.111771299644 -0.000000002734 -676.111771300228 -0.000000000584 -676.111771300240 -0.000000000012 -676.111771300272 -0.000000000032 -676.111771300 8 6.724439184077e+02 -4.047944433522e+03 1.460170915009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15949 0.83074 0.83610 0.77800 1.10482 0.94018 0.94227 0.31231 0.07565 0.09697 1.17434 0.81400 0.71922 0.60883 0.85403 0.85871 0.89789 0.03571 -0.01266 0.20031 1.17443 0.81396 0.72903 0.60776 0.87656 0.90641 0.78542 0.05827 0.19680 0.01905 1.17431 0.81406 0.71583 0.60987 0.87291 0.87712 0.86747 0.02604 0.07409 0.04483 1.17443 0.81401 0.73198 0.59359 0.87827 0.77983 0.90912 0.05395 0.02083 0.17929 1.17430 0.81412 0.72287 0.64837 0.87117 0.90992 0.87808 0.13396 0.21397 0.14174 1.17432 0.81418 0.72301 0.63004 0.89629 0.87156 0.88013 0.20310 0.15090 0.15730 1.17433 0.81421 0.72395 0.62713 0.90566 0.90121 0.83966 0.21203 0.18946 0.09565 1.17422 0.81409 0.71758 0.68489 0.86928 0.88953 0.92969 0.09241 0.19584 0.22108 1.17425 0.81409 0.71782 0.70545 0.86841 0.89199 0.91894 0.10990 0.19136 0.22846 1.17440 0.81384 0.75296 0.43241 0.89927 0.91392 0.76677 -0.05503 -0.15801 0.18328 1.17438 0.81383 0.75229 0.42508 0.90060 0.90691 0.77652 -0.06753 -0.16046 0.18486 1.17429 0.81429 0.73515 0.68948 0.85844 0.88263 0.93572 0.16220 0.16947 0.22575 1.17438 0.81404 0.75051 0.54997 0.90865 0.93112 0.77689 0.02898 0.20589 0.24509 1.17438 0.81402 0.75054 0.55064 0.90724 0.93123 0.77810 0.05863 0.20272 0.24381 1.17441 0.81415 0.75304 0.52988 0.91537 0.91997 0.77112 0.10068 0.04081 0.23677 1.17440 0.81415 0.75268 0.53093 0.91981 0.91335 0.77464 0.14330 -0.01481 0.24520 0.51795 0.25591 0.51994 0.25205 0.52083 0.25760 0.52008 0.25278 0.51261 0.25004 0.51474 0.28805 0.51669 0.25378 0.51489 0.26886 0.51491 0.27144 0.51664 0.25365 0.51344 0.27605 0.50305 0.22589 0.51267 0.27552 0.51138 0.26914 0.51319 0.25936 0.51328 0.26081 0.51238 0.29173 0.51714 0.25200 0.51725 0.25443 0.51681 0.26090 0.51682 0.26057 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.076541 -0.150387 -0.167679 -0.076529 -0.135294 -0.508512 -0.500831 -0.483288 -0.588603 -0.620666 0.276208 0.293513 -0.647418 -0.385522 -0.411312 -0.256209 -0.253672 0.226140 0.228010 0.221578 0.227132 0.237347 0.197204 0.229523 0.216252 0.213646 0.229706 0.210508 0.271056 0.211819 0.219482 0.227449 0.225916 0.195892 0.230859 0.228325 0.222286 0.222611 0.00000 -8.37576304e-01 1.56018621e-01 -1.78824275e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1289 0.3966 -0.4545 2.2127 -98.0842 -96.8134 -104.0186 1.3561 0.9940 0.9973 1.5545 2.8253 -4.3798 1.3561 0.9940 0.9973 30.9936 -4.8405 -2.1828 17.8380 -8.7002 18.4998 -4.3935 0.6257 -1.3486 -0.3284 -4245.8055 -959.7331 -508.7792 4.6206 26.2868 -15.1912 22.6230 -52.0645 9.6096 -861.3486 -857.0833 -254.2792 5.9703 -3.9905 1.5845 0 -676.1117713 5.841E-9 2.235E-5 1.155763,2.1005271,-3.2562901,1.0082223,0.7390067,0.7414449 C01 [X(C16H21N1)] -0.8375763 0.1560186 -0.1788243 @ -0.000021106 -0.000028436 0.000003753 -0.000003700 -0.000011755 -0.000026845 0.000044868 -0.000008491 0.000010903 0.000038115 0.000018866 -0.000002702 0.000061204 0.000027178 0.000044487 -0.000018080 0.000000060 0.000032043 -0.000064014 0.000004522 -0.000015498 -0.000057121 0.000031997 -0.000038886 0.000079304 -0.000009113 0.000004129 -0.000025099 -0.000000493 -0.000018036 -0.000048727 0.000022690 -0.000022833 -0.000026227 -0.000033845 -0.000005847 0.000025372 -0.000020764 0.000026788 0.000062132 0.000023766 0.000019428 0.000044849 -0.000031052 -0.000001959 -0.000030329 -0.000031427 -0.000016193 -0.000015864 0.000050109 -0.000005097 -0.000006401 0.000002412 0.000009318 -0.000017930 -0.000005854 0.000001254 -0.000001110 -0.000009028 0.000016495 -0.000010720 -0.000010750 0.000001805 -0.000004426 -0.000006322 -0.000012142 0.000000066 -0.000009517 -0.000006384 0.000012702 -0.000007245 0.000008653 0.000006541 0.000002754 0.000013420 0.000015395 -0.000002908 -0.000004776 0.000020021 -0.000015326 0.000005435 0.000014413 0.000002678 0.000004338 -0.000030831 0.000004517 -0.000014503 -0.000000030 0.000014437 0.000006316 -0.000004334 0.000011682 0.000013565 -0.000004240 0.000004528 -0.000002250 -0.000003489 0.000004114 -0.000005108 -0.000008310 -0.000005090 0.000001129 -0.000010964 0.000002373 -0.000003262 -0.000010447 0.000009019 -0.000007845 -0.000000189 0.000008157 -0.000003236 -0.000001293 0.000001556 -0.000009859 206.1778999999999 AuxInfo=1/0/N:13,17,16,15,14,8,7,10,6,9,12,11,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:38NCCCCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s4s5;s3;s5s7;s2;s4;s9;s10s11;s1;s11;s12;s14;s15s16;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000040879 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:13,17,16,15,14,8,7,10,6,9,12,11,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:38NCCCCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s4s5;s3;s5s7;s2;s4;s9;s10s11;s1;s11;s12;s14;s15s16;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9531.inp" -scrdir="/scratch/" chk=000040879-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 000040879 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000451 0.000089 0.031370 0.010331 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.755344e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.2178114517 212 492 212 62 62 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 0 206.1778999999999 AuxInfo=1/0/N:13,17,16,15,14,8,7,10,6,9,12,11,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:38NCCCCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s4s5;s3;s5s7;s2;s4;s9;s10s11;s1;s11;s12;s14;s15s16;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.473987 0.000000 1.499913 1.560771 0.000000 2.956532 1.558098 2.544598 0.000000 1.499114 2.903855 2.321435 2.554024 0.000000 2.461511 2.559851 2.880514 1.552651 1.552074 0.000000 2.432727 2.602564 1.572053 2.962927 2.472372 3.264279 0.000000 2.432081 3.294536 2.473169 2.975504 1.574478 2.590331 1.567771 0.000000 2.929158 1.549230 2.541056 2.585686 3.696764 3.215897 3.955629 4.533478 0.000000 4.331100 2.564666 3.928651 1.545841 3.952237 2.595488 4.441920 4.463560 3.009883 0.000000 4.150886 2.604729 3.911251 2.953514 4.577184 3.610986 5.163612 5.526350 1.523094 2.562289 0.000000 4.673520 2.972033 4.421312 2.585005 4.648992 3.333803 5.351074 5.486603 2.573761 1.524031 1.421513 0.000000 1.480067 3.808980 2.500485 4.411683 2.501333 3.801089 3.097742 3.094142 4.132072 5.810706 5.440598 6.100194 0.000000 5.186834 3.904374 5.070498 4.364135 5.770918 4.866725 6.443656 6.834964 2.539087 3.853264 1.419583 2.446391 6.312179 0.000000 5.990922 4.389122 5.833783 3.871294 5.872657 4.449672 6.733502 6.763331 3.862734 2.546070 2.450899 1.418493 7.396736 2.801442 0.000000 6.404477 5.070888 6.342214 5.234138 6.800056 5.696079 7.630288 7.897705 3.849386 4.366490 2.469459 2.843935 7.576835 1.410282 2.439348 0.000000 6.749205 5.268538 6.666121 5.035123 6.843176 5.520348 7.756495 7.866466 4.371080 3.853508 2.849719 2.467217 8.056582 2.440809 1.410494 1.415277 0.000000 3.430518 1.110402 2.180129 2.171934 3.840983 3.490656 2.869148 3.875831 2.182310 2.839343 3.044170 3.324587 4.637988 4.271698 4.667578 5.384485 5.550146 0.000000 2.142132 2.194421 1.105840 3.506779 3.303329 3.927418 2.241386 3.400742 2.763459 4.746454 4.265439 5.030330 2.637631 5.232562 6.430723 6.591793 7.108080 2.510396 0.000000 3.449903 2.163487 2.814851 1.109488 2.826385 2.155313 2.622829 2.638735 3.508460 2.141078 3.961075 3.477591 4.781782 5.380483 4.672056 6.221011 5.925831 2.391649 3.791693 0.000000 2.142548 3.947206 3.304234 3.514921 1.104650 2.193690 3.403628 2.243529 4.535903 4.776137 5.320791 5.381232 2.644011 6.401389 6.487835 7.361703 7.398436 4.925993 4.175615 3.803876 0.000000 2.674556 2.915629 3.361792 2.200280 2.173136 1.106159 4.109605 3.532811 3.003363 2.816175 3.166524 3.035629 3.949739 4.224476 4.018675 4.988644 4.900519 3.940744 4.264189 3.082052 2.514462 0.000000 3.431354 3.511817 3.848653 2.188848 2.192909 1.108492 3.897169 2.910207 4.239618 2.880934 4.414561 3.826600 4.644641 5.651902 4.720998 6.297963 5.896991 4.308688 4.933132 2.433655 2.513575 1.786689 0.000000 2.959815 3.504106 2.214609 4.053966 3.226508 4.266001 1.104682 2.218345 4.724749 5.525866 6.054797 6.372108 3.109607 7.259369 7.771467 8.512837 8.739081 3.667117 2.428014 3.705816 3.978051 5.052770 4.891890 0.000000 3.358804 2.693597 2.232720 2.921329 3.250619 3.641489 1.105008 2.236200 4.200816 4.204439 5.251553 5.268634 4.175541 6.583658 6.607927 7.695678 7.707568 2.569893 2.824396 2.278726 4.244976 4.568952 4.146025 1.778844 0.000000 3.359812 3.681724 3.256171 2.945236 2.233444 2.685961 2.236495 1.104635 5.022469 4.244013 5.795603 5.483235 4.171718 7.168853 6.659134 8.104203 7.881565 4.131697 4.248228 2.310860 2.819944 3.758354 2.622653 2.974589 2.411466 0.000000 2.953647 4.290327 3.220816 4.067208 2.218421 3.499099 2.218250 1.104858 5.447383 5.551831 6.516401 6.541769 3.097560 7.776268 7.808950 8.869475 8.883703 4.864619 3.964546 3.724075 2.436567 4.343446 3.716171 2.360258 2.977771 1.779816 0.000000 3.531320 2.183727 2.915941 3.513686 4.541481 4.258394 4.362851 5.220576 1.108940 3.900115 2.162461 3.377035 4.491626 2.736583 4.556774 4.112548 4.861493 2.399785 2.707620 4.294624 5.395274 4.086910 5.299005 4.953218 4.563750 5.788260 6.072133 0.000000 2.367152 2.149510 2.558626 2.995318 3.302506 3.071255 4.057274 4.408108 1.109339 3.637987 2.150611 3.191192 3.421546 2.893673 4.391179 4.191351 4.803800 3.042345 2.783906 3.965344 3.946087 2.641414 4.142875 4.743945 4.566642 5.045134 5.189514 1.775380 0.000000 4.907709 3.517588 4.715972 2.184896 4.223910 2.733754 5.041827 4.745895 3.976996 1.108462 3.410100 2.166281 6.364768 4.579760 2.698665 4.861373 4.088981 3.867328 5.636422 2.559224 4.878465 2.949545 2.585538 6.146300 4.817314 4.334881 5.780913 4.937057 4.437809 0.000000 5.026582 2.908553 4.320288 2.168604 4.712007 3.506690 4.666990 4.923889 3.518559 1.111262 3.113135 2.147189 6.481081 4.333443 2.965743 4.795426 4.239426 2.741988 5.036778 2.334442 5.628220 3.875207 3.743733 5.707658 4.174613 4.610296 6.024587 4.190014 4.351374 1.771389 0.000000 2.116972 4.571398 3.441652 4.957185 2.775030 4.034859 4.009814 3.640165 4.723258 6.276295 5.867457 6.486379 1.104872 6.641427 7.681704 7.818995 8.285040 5.508511 3.679413 5.407012 2.472236 3.999748 4.761124 4.081208 5.089786 4.643269 3.514068 5.185986 3.843965 6.699962 7.071319 0.000000 2.117719 4.035539 2.775731 4.953588 3.442454 4.561717 3.645764 4.007785 4.093336 6.264597 5.483116 6.361788 1.104880 6.184275 7.657702 7.515332 8.171660 4.759675 2.467735 5.403088 3.684415 4.588250 5.510399 3.526872 4.650688 5.088641 4.069359 4.190570 3.378191 6.947626 6.876134 1.785533 0.000000 2.196934 4.312198 2.826692 4.844173 2.828998 4.302158 2.854077 2.849290 4.928338 6.342277 6.282376 6.837765 1.116890 7.253516 8.174995 8.528089 8.938829 4.995349 2.945516 4.970113 2.955891 4.679876 5.013665 2.543430 3.946573 3.940349 2.529142 5.247642 4.367427 6.863256 6.912134 1.795902 1.795832 0.000000 5.254239 4.234234 5.166498 4.988867 6.087467 5.425730 6.652969 7.163698 2.718587 4.732082 2.173549 3.437333 6.182980 1.097889 3.899313 2.173673 3.435257 4.597214 5.114033 5.999413 6.689070 4.768771 6.320840 7.342723 6.889795 7.640496 8.029775 2.561386 2.889378 5.531684 5.193359 6.516786 5.871294 7.158853 0.000000 6.607088 5.008891 6.444648 4.200618 6.260137 4.745941 7.145898 7.041784 4.743614 2.731983 3.441285 2.173959 8.048086 3.899451 1.098015 3.434421 2.174024 5.236529 7.146279 4.824790 6.838435 4.442947 4.769580 8.223874 6.929445 6.768084 8.086867 5.498001 5.274182 2.485377 3.023533 8.311593 8.418388 8.753625 4.997317 0.000000 7.257274 6.040586 7.241647 6.298932 7.746994 6.706186 8.594941 8.892851 4.716537 5.462339 3.458996 3.939946 8.332612 2.178149 3.436486 1.096045 2.184156 6.337774 7.394239 7.297281 8.259044 5.936228 7.323409 9.432812 8.694951 9.148256 9.836491 4.825727 4.968179 5.938939 5.864749 8.528434 8.177633 9.325738 2.503954 4.344971 0.000000 7.792923 6.334674 7.742249 6.002150 7.812787 6.437338 8.793437 8.842207 5.466820 4.724240 3.945653 3.457608 9.098028 3.437718 2.179167 2.184620 1.095967 6.587980 8.202215 6.844967 8.315317 5.801936 6.700218 9.794119 8.713546 8.793627 9.858024 5.938814 5.872867 4.789738 5.044495 9.277751 9.230505 9.986502 4.345377 2.505652 2.522705 0.000000 C16H21N 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 0 206.1778999999999 AuxInfo=1/0/N:13,17,16,15,14,8,7,10,6,9,12,11,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:38NCCCCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s4s5;s3;s5s7;s2;s4;s9;s10s11;s1;s11;s12;s14;s15s16;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1404687 0.2963030 0.2688884 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= 10440 NPrTT= 52423 LenC2= 9747 LenP2D= 32571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -675.813700306519 -675.906818270849 -0.093117964331 -676.103476173720 -0.196657902871 -676.105695474372 -0.002219300651 -676.111036731234 -0.005341256863 -676.111425440225 -0.000388708990 -676.111463917696 -0.000038477472 -676.111467657375 -0.000003739678 -676.111789047286 -0.000321389911 -676.111789837577 -0.000000790291 -676.111789758204 0.000000079373 -676.111789886942 -0.000000128739 -676.111789892575 -0.000000005633 -676.111789893008 -0.000000000433 -676.111789893033 -0.000000000025 -676.111789893022 0.000000000012 -676.111789893 16 6.724438481197e+02 -4.047944203716e+03 1.460170754252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737108. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.30D-15 1.00D-09 XBig12= 2.66D+02 8.04D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.30D-15 1.00D-09 XBig12= 5.31D+01 1.99D+00. 114 vectors produced by pass 2 Test12= 9.30D-15 1.00D-09 XBig12= 2.22D-01 5.48D-02. 114 vectors produced by pass 3 Test12= 9.30D-15 1.00D-09 XBig12= 3.47D-05 5.53D-04. 56 vectors produced by pass 4 Test12= 9.30D-15 1.00D-09 XBig12= 9.04D-09 9.91D-06. 3 vectors produced by pass 5 Test12= 9.30D-15 1.00D-09 XBig12= 7.63D-13 5.25D-08. 2 vectors produced by pass 6 Test12= 9.30D-15 1.00D-09 XBig12= 6.68D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 517 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.361 1.458 165.444 -10.714 3.241 121.549 325.232 1.936 320.403 -28.207 9.540 213.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3131.700S Tue May 9 18:03:44 2017 -13.98010 -9.91814 -9.91789 -9.90712 -9.89747 -9.89719 -9.89414 -9.89292 -9.89104 -9.89062 -9.88970 -9.88934 -9.88908 -9.88876 -9.88759 -9.88131 -9.87823 -0.84813 -0.77165 -0.73390 -0.69656 -0.69124 -0.67108 -0.66320 -0.63252 -0.60824 -0.58367 -0.55057 -0.53490 -0.52653 -0.50980 -0.49287 -0.45079 -0.44330 -0.43266 -0.42401 -0.40678 -0.39971 -0.38327 -0.38270 -0.36979 -0.36357 -0.35723 -0.35118 -0.35084 -0.34055 -0.33223 -0.32876 -0.32664 -0.31093 -0.30636 -0.29983 -0.28965 -0.28462 -0.28075 -0.26759 -0.25507 -0.25359 -0.24963 -0.20523 -0.19840 -0.15993 -0.02510 -0.01769 0.06977 0.08939 0.09277 0.09743 0.09977 0.10384 0.11152 0.11702 0.12207 0.12605 0.12824 0.13546 0.13816 0.14546 0.14664 0.15271 0.15520 0.16426 0.17175 0.17373 0.17596 0.18249 0.18940 0.19805 0.20300 0.20695 0.20916 0.22124 0.22135 0.23109 0.23180 0.23717 0.24437 0.24901 0.25952 0.26273 0.26813 0.28328 0.28660 0.29351 0.30516 0.30706 0.31533 0.32507 0.32944 0.33512 0.33737 0.34525 0.35480 0.35874 0.36611 0.37443 0.37979 0.38597 0.39356 0.40124 0.40384 0.41260 0.41913 0.42173 0.43363 0.43542 0.44326 0.44682 0.45317 0.45953 0.46365 0.48416 0.48980 0.49880 0.51161 0.51679 0.52467 0.53255 0.54906 0.55606 0.56135 0.58839 0.59109 0.60805 0.62309 0.64135 0.66066 0.69393 0.70792 0.74551 0.76219 0.77710 0.78416 0.80031 0.81147 0.84762 0.88133 0.89894 0.91567 0.93279 0.94156 0.95135 0.96465 0.97492 0.98531 0.99205 1.01045 1.02482 1.05651 1.06494 1.07383 1.08267 1.09509 1.10959 1.11658 1.12767 1.14382 1.15777 1.17398 1.20363 1.22356 1.22688 1.23450 1.24484 1.26591 1.28522 1.32337 1.33504 1.41204 1.44990 1.47257 1.48368 1.54331 1.56901 1.62326 22.34544 22.49221 22.56015 22.59173 22.59624 22.60256 22.60848 22.64338 22.67308 22.69640 22.69832 22.71191 22.72438 22.73293 22.75048 22.80931 31.56373 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.076478 -0.150236 -0.167778 -0.076685 -0.135447 -0.508376 -0.500718 -0.483240 -0.588507 -0.620690 0.276155 0.293467 -0.647363 -0.385507 -0.411314 -0.256187 -0.253685 0.226088 0.228021 0.221568 0.227163 0.237318 0.197192 0.229495 0.216210 0.213629 0.229688 0.210521 0.271065 0.211833 0.219511 0.227442 0.225900 0.195867 0.230858 0.228323 0.222280 0.222614 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 N C C C C C C C C C C C C C C C C -0.076478 0.075852 0.060243 0.144884 0.091716 -0.073866 -0.055013 -0.039922 -0.106922 -0.189346 0.276155 0.293467 0.001847 -0.154649 -0.182991 -0.033907 -0.031070 0.00000 -8.37336533e-01 -1.78845778e-01 1.56605284e-01 2.12361354e+02 1.45777175e+00 1.65443846e+02 -1.07139767e+01 3.24078763e+00 1.21549415e+02 -9.2233 -0.0007 0.0002 0.0006 0.6409 16.0272 39.7506 91.6329 124.1607 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 39.7420 91.6150 124.1241 182.2139 191.7474 203.6353 218.7386 235.9467 272.2007 274.9616 288.9177 334.9325 372.6374 420.3029 434.6240 470.5070 490.2127 512.3035 538.3503 591.3982 620.8285 656.6907 699.6438 711.9422 722.3810 746.2406 750.2339 766.4534 789.6109 814.5736 828.0301 853.5280 873.2813 891.1348 909.0074 921.0820 944.6901 964.0700 973.2252 981.7997 983.0600 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