Gaussian 09 GINC-KIMIK2030 CBGUSER 000207980 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 230.19929999999988 0 1 AuxInfo=1/0/N:9,18,19,14,16,15,17,10,12,11,13,3,4,5,6,7,8,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:40NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s1;s7;s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32142.inp" -scrdir="/scratch/" chk=000207980.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 5 6 9 3 4 7 8 5 20 21 6 22 23 24 25 26 27 10 12 11 13 28 29 30 14 31 15 32 16 33 17 34 18 35 19 36 18 37 19 38 39 40 1.5009 1.5008 1.4943 1.5533 1.5538 1.5298 1.5321 1.5363 1.1095 1.1056 1.5354 1.1054 1.1103 1.1118 1.1118 1.1114 1.1119 1.4041 1.4055 1.4064 1.4019 1.1018 1.1017 1.0998 1.3976 1.0902 1.3957 1.0912 1.3965 1.0907 1.399 1.0907 1.3974 1.0887 1.3988 1.0885 1.3982 1.0887 1.3966 1.0887 1.0873 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 3 3 3 4 4 7 2 2 2 5 5 20 2 2 2 6 6 22 1 1 1 3 3 24 1 1 1 4 4 26 2 2 10 2 2 11 1 1 1 28 28 29 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 9 9 4 7 8 7 8 8 5 20 21 20 21 21 6 22 23 22 23 23 3 24 25 24 25 25 4 26 27 26 27 27 10 12 12 11 13 13 28 29 30 29 30 30 14 31 31 15 32 32 16 33 33 17 34 34 18 35 35 19 36 36 18 37 37 19 38 38 16 39 39 17 40 40 110.4511 110.1443 110.2043 106.8101 112.0078 107.8723 110.419 109.6488 109.9901 112.315 109.052 110.5207 108.8731 109.9914 105.8647 111.7811 110.6338 109.3571 110.1592 108.7272 105.9948 109.886 112.7492 107.6656 110.1843 109.219 107.0144 109.3223 107.8227 112.9967 109.3946 110.1595 107.0478 121.3283 120.196 118.4468 119.4583 121.9448 118.5843 108.9298 108.9586 115.0748 106.8395 108.359 108.3715 120.7458 120.0995 119.153 120.8112 119.7946 119.3942 120.8072 119.81 119.3819 120.5916 120.648 118.7603 120.2995 119.7375 119.9627 120.1646 119.8588 119.9765 120.2385 119.8004 119.9608 120.3904 119.6131 119.9965 119.4464 120.2939 120.2591 119.4568 120.2219 120.3213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 4 4 8 8 3 3 4 4 7 7 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 12 12 2 2 10 10 2 2 13 13 2 2 11 11 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 3 24 25 3 24 25 4 26 27 4 26 27 28 29 30 28 29 30 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 10 12 10 12 10 12 11 13 11 13 11 13 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 14 31 14 31 16 33 16 33 15 32 15 32 17 34 17 34 18 35 18 35 19 36 19 36 18 37 18 37 19 38 19 38 16 39 16 39 17 40 17 40 14 39 14 39 15 40 15 40 59.7688 -63.5672 178.6227 -178.2655 58.3985 -59.4116 -60.8269 -179.6667 62.2352 177.2427 58.4029 -59.6952 176.9863 60.7782 -61.137 -60.9019 -177.11 60.9748 55.2187 -65.5561 178.4635 -65.7928 173.4324 57.452 173.0254 52.2507 -63.7297 -56.2958 -179.4592 64.158 65.7215 -57.4419 -173.8247 -172.9295 63.9071 -52.4757 -26.0107 155.9755 -144.9127 37.0735 93.941 -84.0727 -67.9263 110.7627 48.0362 -133.2748 169.643 -11.668 -58.1436 66.6833 -176.0384 62.7341 -172.439 -55.1607 178.3152 -56.8579 60.4204 60.3031 178.162 -64.4291 -176.2648 -58.4059 59.003 -60.5177 57.3411 174.75 -179.4378 0.0883 -1.3902 178.1359 179.4141 -0.2449 1.3437 -178.3153 179.1085 -0.9712 0.3754 -179.7043 -179.0832 1.0208 -0.3832 179.7209 0.5328 -179.6525 -178.9977 0.817 -0.1502 179.9018 179.9293 -0.0188 -0.4377 179.7485 179.2227 -0.5911 0.1675 -179.8502 -179.9346 0.0477 0.4013 -179.8759 -179.413 0.3098 -0.0733 179.9685 179.8747 -0.0835 -0.4482 179.8289 179.3653 -0.3576 0.0649 -179.977 -179.9173 0.0408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 11345 LenP2D= 37187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.24D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00356 0.00444 0.00494 0.00522 0.00727 0.00812 0.01306 0.01422 0.01589 0.01996 0.02037 0.02057 0.02076 0.02082 0.02099 0.02102 0.02106 0.02116 0.02119 0.02121 0.02122 0.02122 0.02126 0.02130 0.02130 0.02134 0.03510 0.03946 0.04237 0.04865 0.04949 0.05553 0.05682 0.05779 0.06528 0.06833 0.07019 0.07211 0.07483 0.08358 0.08400 0.08723 0.08922 0.09309 0.09574 0.12325 0.13357 0.15125 0.15665 0.15809 0.15936 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16015 0.16043 0.16177 0.16443 0.17945 0.20166 0.21983 0.22001 0.22007 0.22014 0.23603 0.24200 0.24837 0.26664 0.27163 0.27574 0.28287 0.29610 0.30474 0.31244 0.31421 0.32006 0.32283 0.32430 0.32448 0.32482 0.32728 0.33007 0.33219 0.33363 0.33485 0.33503 0.33637 0.33970 0.34734 0.34961 0.34964 0.34973 0.34982 0.35108 0.35121 0.35200 0.35441 0.35923 0.41527 0.41615 0.41931 0.42704 0.45112 0.45358 0.45592 0.45931 0.45985 0.46169 0.46216 0.48089 RFO step: Lambda=-3.85830887D-07. 1 2 0.00137716 0.00000087 0.00000047 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.80344 2.80384 2.78685 2.96470 2.96538 2.93242 2.94347 2.91422 2.08756 2.08878 2.91124 2.08699 2.08638 2.11641 2.09215 2.09173 2.11764 2.68254 2.68639 2.68971 2.68221 2.08831 2.08847 2.11741 2.67151 2.06793 2.66605 2.07170 2.66802 2.06913 2.67257 2.06746 2.66872 2.07139 2.67243 2.07148 2.67137 2.07139 2.66742 2.07160 2.07058 2.07077 1.93891 1.95623 1.95912 1.84067 1.95839 1.89019 1.93061 1.91967 1.92233 1.97540 1.88400 1.93552 1.88223 1.92499 1.85651 1.96436 1.93850 1.89823 1.91896 1.87770 1.86210 1.93308 1.94087 1.88883 1.92412 1.90552 1.86969 1.92934 1.88766 1.94729 1.90690 1.92067 1.87039 2.13410 2.10312 2.04411 2.09297 2.13894 2.05077 1.91496 1.91446 1.97873 1.88581 1.88387 1.88349 2.12231 2.09575 2.06511 2.11972 2.09629 2.06716 2.12363 2.09202 2.06744 2.11586 2.08982 2.07750 2.10098 2.08667 2.09553 2.09961 2.08815 2.09542 2.09972 2.08777 2.09568 2.10343 2.08491 2.09485 2.07551 2.10405 2.10362 2.07696 2.10244 2.10378 1.01690 -1.12903 3.10510 -3.05893 1.07834 -0.97072 -1.03472 -3.12168 1.10863 3.04270 0.95574 -1.09714 3.07763 1.00863 -1.09804 -1.00919 -3.07818 1.09833 0.94088 -1.14095 3.11498 -1.16223 3.03912 1.01187 2.99538 0.91355 -1.11371 -0.95415 -3.11429 1.12473 1.16708 -0.99307 -3.03723 -2.98868 1.13436 -0.90980 -0.42443 2.78470 -2.47464 0.73450 1.68268 -1.39137 -1.08612 2.02041 0.91715 -2.25951 3.04949 -0.12717 -1.00340 1.15220 -3.08156 1.07945 -3.04814 -0.99871 3.09998 -1.02760 1.02182 1.03488 3.11020 -1.12390 -3.07735 -1.00204 1.04705 -1.05593 1.01938 3.06847 -3.09072 0.04363 -0.01451 3.11984 3.09276 -0.03352 0.01533 -3.11096 3.11550 -0.02259 0.00723 -3.13087 -3.11333 0.02988 -0.00600 3.13721 0.00383 -3.13947 -3.13064 0.00924 -0.00361 3.13969 3.13454 -0.00534 -0.00545 3.14158 3.12105 -0.01511 0.00117 -3.14084 3.14116 -0.00085 0.00658 -3.13924 -3.13329 0.00407 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0.00031 -0.00022 0.00004 0.00004 0.00006 0.00002 0.00003 0.00007 -0.00017 0.00008 0.00009 -0.00016 0.00004 0.00005 -0.00005 0.00001 0.00008 0.00007 -0.00024 0.00002 0.00004 -0.00001 0.00004 0.00001 -0.00007 0.00007 -0.00001 -0.00001 0.00000 0.00007 0.00000 0.00002 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00020 -0.00014 -0.00017 -0.00011 -0.00019 -0.00017 0.00088 -0.00076 0.00030 0.00000 -0.00002 0.00015 0.00016 -0.00011 -0.00019 0.00015 0.00014 -0.00037 0.00019 0.00017 -0.00032 -0.00011 0.00027 -0.00024 -0.00009 0.00010 0.00007 -0.00009 -0.00026 0.00027 0.00004 0.00006 -0.00003 -0.00055 0.00054 -0.00004 -0.00036 0.00023 0.00014 -0.00002 -0.00009 0.00008 -0.00029 0.00016 0.00015 0.00005 -0.00006 0.00001 -0.00006 -0.00023 0.00029 -0.00001 0.00000 0.00001 -0.00009 0.00021 -0.00012 -0.00004 0.00004 -0.00001 -0.00002 0.00005 -0.00003 0.00003 0.00005 -0.00008 -0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00004 -0.00002 -0.00005 -0.00005 -0.00014 -0.00023 -0.00023 -0.00032 0.00027 0.00043 0.00047 0.00044 0.00060 0.00064 -0.00016 0.00027 0.00008 -0.00014 0.00029 0.00010 0.00023 0.00004 0.00020 -0.00066 -0.00085 -0.00069 -0.00079 -0.00099 -0.00082 -0.00009 -0.00056 -0.00004 0.00009 -0.00038 0.00015 0.00054 0.00007 0.00059 -0.00092 0.00001 -0.00123 -0.00030 -0.00105 -0.00013 0.00006 0.00078 -0.00057 0.00015 0.00022 0.00094 -0.00017 0.00004 0.00013 -0.00008 0.00012 0.00021 -0.00028 -0.00007 0.00002 -0.00023 -0.00058 -0.00055 0.00021 -0.00013 -0.00011 0.00003 -0.00032 -0.00029 0.00033 0.00013 -0.00054 -0.00075 -0.00043 -0.00028 0.00047 0.00062 0.00064 0.00051 -0.00004 -0.00018 -0.00063 -0.00071 0.00006 -0.00002 0.00023 0.00012 0.00043 0.00032 -0.00001 0.00000 0.00012 0.00013 -0.00009 -0.00005 -0.00024 -0.00020 -0.00002 0.00003 0.00006 0.00011 0.00017 0.00009 0.00028 0.00020 0.00004 -0.00009 0.00004 -0.00010 -0.00024 -0.00016 -0.00028 -0.00020 -0.00003 0.00011 -0.00008 0.00005 2.80340 2.80376 2.78694 2.96449 2.96539 2.93274 2.94325 2.91425 2.08760 2.08884 2.91126 2.08701 2.08645 2.11624 2.09223 2.09182 2.11748 2.68258 2.68644 2.68966 2.68222 2.08838 2.08854 2.11718 2.67154 2.06797 2.66603 2.07174 2.66803 2.06906 2.67265 2.06744 2.66872 2.07139 2.67249 2.07148 2.67139 2.07139 2.66746 2.07160 2.07059 2.07078 1.93911 1.95609 1.95895 1.84056 1.95820 1.89002 1.93149 1.91891 1.92263 1.97541 1.88398 1.93566 1.88240 1.92488 1.85632 1.96450 1.93864 1.89786 1.91915 1.87786 1.86178 1.93298 1.94114 1.88859 1.92402 1.90562 1.86975 1.92925 1.88740 1.94756 1.90695 1.92072 1.87036 2.13355 2.10365 2.04406 2.09261 2.13917 2.05091 1.91494 1.91437 1.97881 1.88552 1.88403 1.88364 2.12236 2.09568 2.06512 2.11967 2.09606 2.06745 2.12362 2.09202 2.06745 2.11577 2.09003 2.07738 2.10095 2.08672 2.09552 2.09958 2.08820 2.09540 2.09975 2.08782 2.09560 2.10339 2.08495 2.09484 2.07551 2.10405 2.10361 2.07702 2.10240 2.10376 1.01684 -1.12908 3.10496 -3.05916 1.07811 -0.97104 -1.03444 -3.12124 1.10910 3.04313 0.95633 -1.09651 3.07747 1.00890 -1.09796 -1.00933 -3.07789 1.09843 0.94111 -1.14092 3.11518 -1.16288 3.03828 1.01119 2.99459 0.91256 -1.11453 -0.95424 -3.11486 1.12469 1.16717 -0.99345 -3.03708 -2.98814 1.13443 -0.90921 -0.42535 2.78471 -2.47587 0.73420 1.68163 -1.39149 -1.08606 2.02119 0.91658 -2.25936 3.04971 -0.12623 -1.00357 1.15224 -3.08143 1.07937 -3.04801 -0.99850 3.09970 -1.02767 1.02184 1.03465 3.10962 -1.12445 -3.07714 -1.00217 1.04694 -1.05590 1.01907 3.06818 -3.09038 0.04376 -0.01505 3.11910 3.09233 -0.03381 0.01580 -3.11034 3.11614 -0.02209 0.00719 -3.13104 -3.11397 0.02917 -0.00594 3.13719 0.00406 -3.13936 -3.13021 0.00956 -0.00362 3.13969 3.13466 -0.00521 -0.00554 3.14153 3.12081 -0.01531 0.00115 -3.14081 3.14121 -0.00074 0.00675 -3.13915 -3.13301 0.00427 -0.00140 3.14147 3.13847 -0.00184 -0.00602 3.13988 3.13007 -0.00721 0.00262 -3.14026 -3.13861 0.00170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000027 0.005266 0.001377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.273099e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 5 6 9 3 4 7 8 5 20 21 6 22 23 24 25 26 27 10 12 11 13 28 29 30 14 31 15 32 16 33 17 34 18 35 19 36 18 37 19 38 39 40 1.4835 1.4837 1.4747 1.5689 1.5692 1.5518 1.5576 1.5421 1.1047 1.1053 1.5406 1.1044 1.1041 1.12 1.1071 1.1069 1.1206 1.4195 1.4216 1.4233 1.4194 1.1051 1.1052 1.1205 1.4137 1.0943 1.4108 1.0963 1.4119 1.0949 1.4143 1.0941 1.4122 1.0961 1.4142 1.0962 1.4136 1.0961 1.4115 1.0962 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 3 3 3 4 4 7 2 2 2 5 5 20 2 2 2 6 6 22 1 1 1 3 3 24 1 1 1 4 4 26 2 2 10 2 2 11 1 1 1 28 28 29 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 9 9 4 7 8 7 8 8 5 20 21 20 21 21 6 22 23 22 23 23 3 24 25 24 25 25 4 26 27 26 27 27 10 12 12 11 13 13 28 29 30 29 30 30 14 31 31 15 32 32 16 33 33 17 34 34 18 35 35 19 36 36 18 37 37 19 38 38 16 39 39 17 40 40 111.0911 112.084 112.2492 105.4626 112.2076 108.3001 110.616 109.9893 110.1415 113.1824 107.9454 110.8969 107.8441 110.2939 106.3705 112.5493 111.0676 108.7605 109.9481 107.5842 106.6902 110.7574 111.2038 108.2218 110.2437 109.1783 107.1252 110.543 108.1548 111.5714 109.2576 110.046 107.1655 122.2748 120.4996 117.1186 119.9184 122.5523 117.5003 109.7191 109.6904 113.3731 108.0491 107.9378 107.916 121.5992 120.0774 118.3221 121.4512 120.1088 118.4397 121.6751 119.8637 118.4555 121.2297 119.738 119.0323 120.3776 119.5575 120.0649 120.2987 119.6424 120.0589 120.3051 119.6203 120.0738 120.5176 119.4563 120.0261 118.9178 120.553 120.5288 119.0013 120.4608 120.5379 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 4 4 8 8 3 3 4 4 7 7 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 12 12 2 2 10 10 2 2 13 13 2 2 11 11 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 3 24 25 3 24 25 4 26 27 4 26 27 28 29 30 28 29 30 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 10 12 10 12 10 12 11 13 11 13 11 13 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 14 31 14 31 16 33 16 33 15 32 15 32 17 34 17 34 18 35 18 35 19 36 19 36 18 37 18 37 19 38 19 38 16 39 16 39 17 40 17 40 14 39 14 39 15 40 15 58.2638 -64.6886 177.9093 -175.2635 61.7841 -55.618 -59.2848 -178.8588 63.5198 174.3337 54.7597 -62.8617 176.3349 57.7904 -62.9131 -57.8221 -176.3666 62.9299 53.9085 -65.3717 178.4752 -66.5908 174.129 57.9759 171.6226 52.3424 -63.8106 -54.6685 -178.4359 64.4424 66.8688 -56.8986 -174.0203 -171.2387 64.9939 -52.1278 -24.3182 159.5518 -141.7863 42.0836 96.4107 -79.7193 -62.2302 115.7609 52.5486 -129.4603 174.7228 -7.2861 -57.4906 66.0163 -176.5605 61.8478 -174.6453 -57.2221 177.6158 -58.8774 58.5459 59.2942 178.2011 -64.3948 -176.3194 -57.4124 59.9916 -60.5006 58.4064 175.8105 -177.0851 2.4998 -0.8312 178.7537 177.2022 -1.9208 0.8781 -178.2449 178.5052 -1.2945 0.4142 -179.3855 -178.3809 1.712 -0.3439 179.749 0.2194 -179.8786 -179.3726 0.5295 -0.207 179.8909 179.5959 -0.3062 -0.3122 179.9994 178.8227 -0.8657 0.0673 -179.9567 179.9751 -0.0489 0.377 -179.8654 -179.5245 0.2331 -0.0828 179.9983 179.8189 -0.1001 -0.3314 179.9109 179.3556 -0.402 0.1516 -179.9295 -179.8243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:9,18,19,14,16,15,17,10,12,11,13,3,4,5,6,7,8,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:40NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s1;s7;s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.977831 0.000000 2.486201 1.553313 0.000000 2.476844 1.553824 2.494628 0.000000 1.500853 2.566124 1.536254 2.916821 0.000000 1.500812 2.557785 2.917207 1.535382 2.465578 0.000000 3.695889 1.529764 2.556139 2.532416 3.117983 3.077052 0.000000 4.316667 1.532085 2.494149 2.522423 3.880144 3.893667 2.507969 0.000000 1.494261 4.369117 3.814175 3.807873 2.455619 2.456482 4.800655 5.776769 0.000000 4.303694 2.558375 2.912766 3.777308 3.305965 4.058154 1.404101 3.390740 5.216316 0.000000 4.680928 2.538638 3.101119 2.964168 4.477992 4.390162 3.817630 1.406421 6.172998 4.727134 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52.5714 -49.1990 -1.1972 8.4427 6.3151 -0.8741 -9.7440 -12.6206 -1.3474 -6.1407 -3455.7604 -2385.4891 -691.0220 -48.9442 22.0270 106.0285 125.1223 11.0641 119.7847 -970.2709 -768.6244 -495.7496 8.2381 -20.4655 -4.1456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:9,18,19,14,16,15,17,10,12,11,13,3,4,5,6,7,8,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:40NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s1;s7;s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010942 0.000000 2.490109 1.568852 0.000000 2.485758 1.569211 2.497285 0.000000 1.483516 2.596980 1.542137 2.915718 0.000000 1.483730 2.586474 2.910290 1.540563 2.446720 0.000000 3.747620 1.551772 2.590289 2.566165 3.175914 3.136024 0.000000 4.366863 1.557615 2.534177 2.561186 3.930268 3.941182 2.549262 0.000000 1.474738 4.410690 3.815020 3.812274 2.453720 2.456278 4.891296 5.824057 0.000000 4.341322 2.602996 2.966299 3.815821 3.365116 4.099195 1.419538 3.474390 5.294800 0.000000 4.733413 2.581389 3.105895 3.057154 4.497280 4.466115 3.882541 1.423331 6.199334 4.806422 0.000000 4.561937 2.582260 3.893496 2.995370 4.333607 3.542890 1.421575 3.300515 5.580998 2.423983 4.594102 0.000000 5.602183 2.611496 3.621771 3.743705 5.005368 5.082236 2.872427 1.419364 7.017724 3.531693 2.430258 3.360187 0.000000 5.480366 3.906440 4.367342 4.967951 4.578611 5.120843 2.473191 4.678449 6.240476 1.413704 6.069080 2.809008 4.443747 0.000000 6.131658 3.891243 4.402100 4.398015 5.850610 5.849562 5.017729 2.472196 7.591627 5.855242 1.410812 5.608854 2.815408 7.023642 0.000000 5.656100 3.891817 5.044837 4.365733 5.332777 4.684281 2.474276 4.549741 6.484694 2.810764 5.900859 1.411857 4.308200 2.433810 6.818119 0.000000 6.827538 3.912144 4.781336 4.902432 6.251615 6.335212 4.283990 2.469057 8.276550 4.862675 2.810357 4.652032 1.414264 5.676883 2.434744 5.496909 0.000000 6.059494 4.422327 5.246372 5.200343 5.443280 5.374862 2.871681 5.131809 6.785958 2.451970 6.546663 2.450695 4.786741 1.412227 7.457847 1.413629 5.971176 0.000000 7.062622 4.423971 5.110050 5.178103 6.619860 6.668996 5.189278 2.866947 8.537096 5.888361 2.450195 5.642174 2.453574 6.866301 1.414188 6.655272 1.411538 7.220182 0.000000 2.728460 2.179360 1.104691 2.735833 2.154665 3.288227 3.521512 2.672877 4.068007 4.027593 2.689868 4.726667 3.925587 5.438433 3.933247 5.975623 4.864373 6.282547 4.879085 0.000000 3.446997 2.218137 1.105335 3.485337 2.186862 3.929941 2.838581 2.814002 4.628935 2.736353 3.483201 4.248876 3.561350 4.087837 4.580568 5.226049 4.640479 5.171684 5.079269 1.769296 0.000000 3.439574 2.219915 3.485619 1.104386 3.937485 2.180348 2.801742 2.858792 4.622671 4.194621 3.408347 2.687952 3.778722 5.152747 4.575508 4.016350 4.859721 5.091426 5.201085 3.755664 4.375890 0.000000 2.707927 2.189925 2.739145 1.104064 3.277717 2.149415 3.510946 2.718881 4.046189 4.697332 2.654934 4.022557 4.059275 5.939064 3.950620 5.417647 5.006366 6.249344 4.973599 2.512512 3.761990 1.771721 0.000000 2.158004 2.905258 2.197203 3.377729 1.119955 2.763910 2.893259 4.342401 2.752612 2.761551 5.179030 3.978430 5.193158 3.766387 6.515358 4.734210 6.528136 4.654223 7.107583 3.091067 2.530393 4.234268 4.013999 0.000000 2.110377 3.542832 2.173854 3.900578 1.107118 3.393904 4.176133 4.699138 2.652258 4.150637 5.088446 5.399867 5.772392 5.324343 6.367570 6.349304 6.928398 6.325480 7.195585 2.458797 2.505456 4.964308 4.063876 1.791710 0.000000 2.109534 3.536466 3.903902 2.173335 3.393291 1.106897 4.125333 4.725252 2.647718 5.160969 5.054747 4.295630 5.895735 6.111113 6.380357 5.395788 7.068485 6.219698 7.286297 4.089600 4.964997 2.492098 2.461956 3.762008 4.206091 0.000000 2.163288 2.876237 3.352765 2.193764 2.760138 1.120606 2.824807 4.333564 2.770220 3.651868 5.134050 3.009580 5.250755 4.432420 6.497577 3.916902 6.592475 4.551883 7.137175 4.006888 4.202336 2.527749 3.086339 2.605112 3.766156 1.792524 0.000000 2.120334 5.005707 4.604965 4.085619 3.407621 2.692886 5.564663 6.349261 1.105084 6.149027 6.598480 6.072567 7.595736 7.075789 7.966114 7.007723 8.813420 7.471069 8.986163 4.719787 5.523444 4.751283 4.190271 3.771939 3.650550 2.405451 3.113179 0.000000 2.120037 5.007712 4.091121 4.599688 2.689044 3.409331 5.579548 6.341929 1.105171 5.812777 6.611418 6.435065 7.555876 6.797534 7.963993 7.337507 8.767017 7.506112 8.956802 4.212927 4.764036 5.515040 4.692333 3.091545 2.408344 3.647811 3.786950 1.788690 0.000000 2.177484 4.705453 4.236221 4.240101 2.792053 2.795313 4.825705 6.221945 1.120488 5.060524 6.810715 5.402350 7.276304 5.790808 8.219730 6.091807 8.612294 6.273387 9.037762 4.730448 4.928680 4.932475 4.716288 2.621053 3.084746 3.076880 2.641581 1.799837 1.799658 0.000000 4.276424 2.820732 2.600837 4.164398 3.021750 4.399382 2.183947 3.625585 5.211831 1.094303 4.800821 3.425899 3.801928 2.159620 5.834095 3.904662 5.043249 3.430195 5.945599 3.625093 2.038101 4.764261 4.880676 2.505791 3.566396 5.503648 4.129304 6.169715 5.529518 5.065953 0.000000 4.178404 2.779463 2.984548 2.840333 4.165735 4.073049 4.277873 2.189354 5.591055 5.236346 1.096299 5.044100 3.432533 6.574510 2.159958 6.420741 3.906359 7.092461 3.431842 2.277641 3.587372 3.376535 2.101732 5.020090 4.661913 4.533743 4.925852 5.898087 5.942845 6.337671 5.159093 0.000000 4.671448 2.781743 4.259712 2.703263 4.743825 3.427016 2.184004 3.313320 5.725579 3.424704 4.404199 1.094935 3.502930 3.903508 5.373397 2.159950 4.663631 3.430963 5.491074 4.906912 4.802851 2.022391 3.639166 4.582831 5.840803 3.954309 3.066926 6.035995 6.654197 5.668380 4.345958 4.796593 0.000000 5.786466 2.823777 3.885882 4.046508 5.095634 5.201864 2.460108 2.179927 7.110799 2.893403 3.428650 2.797337 1.094051 3.551694 3.909312 3.474155 2.167691 3.815852 3.436032 4.450105 3.721388 4.013143 4.609407 5.042962 5.916778 6.079898 5.135072 7.749442 7.695398 7.200292 3.350258 4.349154 3.192501 0.000000 6.150766 4.776395 4.976994 5.917983 5.099340 5.982302 3.457894 5.509502 6.796931 2.174601 6.863716 3.905055 5.218755 1.096132 7.773144 3.431371 6.365774 2.178742 7.566375 6.044778 4.510713 6.190910 6.848736 4.214379 5.674109 6.996781 5.295268 7.709241 7.229469 6.282749 2.473625 7.368266 4.999574 4.324398 0.000000 6.645075 4.754065 5.100188 5.061193 6.477638 6.453249 5.999454 3.458614 8.062302 6.855582 2.172960 6.599069 3.911531 8.067256 1.096179 7.848756 3.431706 8.520217 2.180481 4.437184 5.331044 5.266905 4.412037 7.254955 6.892112 6.868275 7.216860 8.354326 8.365431 8.795180 6.773219 2.475091 6.290993 5.005472 8.807439 0.000000 6.429890 4.755258 6.013086 4.999795 6.273609 5.306958 3.459449 5.313094 7.195246 3.906800 6.596248 2.173620 5.010534 3.431196 7.438486 1.096131 6.075705 2.180098 7.220606 6.891178 6.266547 4.442513 6.028598 5.697265 7.318930 5.855204 4.513733 7.599442 8.118890 6.773803 5.000732 7.122059 2.475392 4.208989 4.343890 8.446929 0.000000 7.761504 4.784305 5.676486 5.829406 7.114334 7.224746 4.879971 3.454457 9.186107 5.293061 3.906543 5.101836 2.174103 5.878896 3.431971 5.707120 1.096245 6.080481 2.177797 5.856689 5.422485 5.702740 6.027758 7.275097 7.797450 7.979891 7.368449 9.754634 9.692462 9.441230 5.525078 5.002588 5.183032 2.484299 6.485892 4.343716 6.204015 0.000000 7.049347 5.517954 6.309457 6.260209 6.435581 6.363027 3.967378 6.185758 7.668387 3.447300 7.604068 3.445868 5.733704 2.183604 8.462091 2.184610 6.829017 1.095703 8.131914 7.358199 6.182572 6.096036 7.320807 5.573326 7.276804 7.160705 5.468787 8.343157 8.382817 7.056663 4.333840 8.177347 4.334878 4.708914 2.518361 9.535882 2.519515 6.810147 0.000000 8.124192 5.519723 6.163320 6.236460 7.682221 7.738096 6.251232 3.962747 9.597924 6.903271 3.444905 6.646331 3.448501 7.819341 2.184471 7.592360 2.182904 8.144169 1.095802 5.875605 6.081395 6.213116 5.975518 8.183318 8.214518 8.317820 8.220098 10.027519 9.993219 10.121733 6.941538 4.334934 6.466347 4.340831 8.477869 2.518771 8.099706 2.516884 9.006321 0.000000 0.4552486 0.3341944 0.2252107 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 12246 NPrTT= 61887 LenC2= 11300 LenP2D= 36957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.02D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.892879676135 -752.007422151389 -0.114542475254 -752.193646919294 -0.186224767905 -752.193309285957 0.000337633336 -752.198395346411 -0.005086060453 -752.199232790058 -0.000837443647 -752.199270357615 -0.000037567557 -752.199273894523 -0.000003536908 -752.199582800248 -0.000308905725 -752.199583294297 -0.000000494049 -752.199583235676 0.000000058621 -752.199583499380 -0.000000263703 -752.199583504010 -0.000000004630 -752.199583504619 -0.000000000609 -752.199583504738 -0.000000000118 -752.199583504723 0.000000000015 -752.199583505 16 7.487647969415e+02 -4.587292047999e+03 1.665786122638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01841245e-01 -2.80691064e-01 5.23864438e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012021644 -0.012397513 0.002107720 0.001905407 0.003206009 -0.001202125 -0.000521895 0.005126876 0.004976162 0.000214171 0.004114613 -0.005976035 0.001094111 0.011299252 -0.001624916 0.002282277 0.011441319 -0.001573214 -0.000988188 0.008996312 -0.000612935 -0.007013387 -0.000931737 -0.001805801 0.011541196 0.013165293 -0.002241666 0.000580918 0.002852932 0.005004020 -0.002287712 0.006184928 -0.001524973 0.001796264 0.001493146 -0.005483045 -0.000556215 -0.008652143 0.003287357 -0.001593919 -0.003581734 0.009540662 0.003789919 0.008606460 -0.002441310 -0.000009753 -0.005764690 -0.008284562 0.004903054 -0.007153472 0.002800413 -0.003515200 -0.009578580 0.001240036 0.010344981 0.000076146 0.000033172 -0.001934827 -0.002599665 -0.001092238 0.000428804 0.000982352 0.000165015 -0.000119129 0.001424773 -0.000144656 -0.004635885 -0.003386362 0.001063892 -0.002679405 -0.002652039 -0.001809895 0.000240647 -0.001577165 -0.002197884 0.000383691 -0.000536003 0.002653499 -0.002572859 -0.002250040 0.002461453 -0.000697123 -0.000086058 -0.002704598 -0.000558552 0.000731265 0.002681636 -0.003391615 -0.010128858 0.001647721 -0.000515027 0.000525415 0.002167182 0.000150028 0.003043282 -0.000359079 0.000187249 -0.000881543 -0.001989105 -0.001832722 -0.001199084 0.000052953 -0.001106913 -0.001849764 0.004665163 0.002461333 0.004401829 -0.001418644 -0.000383375 -0.003119648 -0.004030489 0.002766655 -0.004065416 0.001398126 -0.002032159 -0.005434744 0.000660524 0.005896800 0.000154060 -0.000089536 0.013165293 0.004443614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -752.205573868420 -752.205645801010 -0.000071932590 -752.205645640951 0.000000160059 -752.205921856276 -0.000276215324 -752.205921762328 0.000000093948 -752.205922232369 -0.000000470041 -752.205922391078 -0.000000158709 -752.205922400567 -0.000000009489 -752.205922401780 -0.000000001213 -752.205922401895 -0.000000000115 -752.205922401885 0.000000000010 -752.205922402 11 7.481298125085e+02 -4.555416905358e+03 1.650215796556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.980767 -9.922709 -9.912595 -9.910569 -9.910024 -9.909926 -9.905459 -9.905317 -9.904930 -9.904357 -9.901479 -9.901008 -9.900545 -9.899467 -9.899064 -9.897768 -9.894526 -9.890265 -9.889487 -0.834907 -0.784166 -0.767792 -0.733467 -0.679948 -0.672821 -0.669094 -0.666640 -0.663250 -0.614136 -0.565186 -0.564269 -0.542669 -0.536980 -0.531620 -0.513520 -0.484882 -0.460756 -0.452576 -0.426549 -0.410008 -0.408185 -0.403265 -0.400481 -0.395140 -0.385660 -0.378956 -0.374174 -0.367014 -0.360292 -0.357701 -0.341510 -0.339012 -0.327774 -0.318663 -0.316985 -0.308646 -0.306633 -0.301556 -0.298975 -0.296823 -0.273937 -0.269763 -0.266889 -0.226425 -0.219720 -0.217859 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2.176953 2.006829 2.003414 2.683934 2.777683 2.408920 2.348661 2.507028 2.387141 2.656956 2.676658 2.607048 2.566874 2.885910 2.879836 2.916271 2.935460 2.838643 2.847819 2.819209 2.981071 3.006214 2.979802 3.032102 2.819016 2.977841 2.786378 2.986835 2.637777 2.768890 2.785456 2.621556 2.585377 2.601878 2.582993 2.625845 2.810060 2.683645 2.634819 2.661755 2.806690 2.881387 2.977982 3.035139 2.760923 2.919301 3.260260 2.925278 2.942603 2.970327 4.018406 57.407782 57.405455 57.400881 57.407112 57.406584 57.403835 57.404865 57.413275 57.402846 57.392136 57.396182 57.396363 57.392051 57.397743 57.394157 57.398884 57.385066 57.380489 80.072773 7.481298125085D+02 PT2709.500S 2017-11-10T15:53:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.057597 0.122180 -0.515669 -0.496690 -0.402601 -0.404450 0.400391 0.439186 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225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.98077 -9.92271 -9.91260 -9.91057 -9.91002 -9.90993 -9.90546 -9.90532 -9.90493 -9.90436 -9.90148 -9.90101 -9.90054 -9.89947 -9.89906 -9.89777 -9.89453 -9.89026 -9.88949 -0.83491 -0.78417 -0.76779 -0.73347 -0.67995 -0.67282 -0.66909 -0.66664 -0.66325 -0.61414 -0.56519 -0.56427 -0.54267 -0.53698 -0.53162 -0.51352 -0.48488 -0.46076 -0.45258 -0.42655 -0.41001 -0.40818 -0.40327 -0.40048 -0.39514 -0.38566 -0.37896 -0.37417 -0.36701 -0.36029 -0.35770 -0.34151 -0.33901 -0.32777 -0.31866 -0.31699 -0.30865 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|39 H 1S|2S|40 H 1S|2S 1.15941 0.83087 0.83367 0.74058 0.97602 1.12795 0.90396 0.13264 0.29651 0.04574 1.17435 0.81379 0.71525 0.63983 0.85391 0.85485 0.86990 -0.01428 -0.01089 -0.00967 1.17429 0.81408 0.72104 0.67167 0.86891 0.90092 0.89114 0.08380 0.19630 0.18284 1.17428 0.81409 0.72144 0.66887 0.86795 0.92101 0.87315 0.07955 0.20040 0.16679 1.17433 0.81418 0.72893 0.64750 0.88451 0.92137 0.82412 0.09259 0.21461 0.09723 1.17433 0.81418 0.72924 0.64401 0.88785 0.88285 0.85883 0.09856 0.18270 0.12374 1.17441 0.81380 0.74944 0.47117 0.77210 0.88947 0.91132 0.18949 -0.10386 -0.25144 1.17444 0.81380 0.75306 0.43372 0.88953 0.90856 0.76652 -0.14713 -0.22546 0.20078 1.17429 0.81430 0.73501 0.68347 0.80178 0.92702 0.94691 0.09858 0.20919 0.22971 1.17437 0.81399 0.75003 0.55753 0.77664 0.91590 0.92615 0.22878 0.07590 0.17125 1.17437 0.81401 0.75055 0.54317 0.92493 0.91897 0.77476 0.07052 0.18043 0.24365 1.17437 0.81399 0.75009 0.55008 0.77848 0.90905 0.93106 0.23031 0.04055 0.19936 1.17438 0.81396 0.75167 0.57503 0.92226 0.92761 0.76530 0.01444 0.19944 0.23962 1.17441 0.81410 0.75289 0.54122 0.77045 0.90614 0.92920 0.24091 0.02194 0.10955 1.17441 0.81410 0.75291 0.53933 0.92037 0.92126 0.76425 0.03167 0.10779 0.24241 1.17441 0.81411 0.75312 0.54123 0.76904 0.91375 0.92289 0.22397 0.07938 0.06882 1.17441 0.81410 0.75398 0.53219 0.92233 0.91962 0.76285 0.04139 0.08483 0.24468 1.17442 0.81415 0.75411 0.54392 0.77378 0.92359 0.90688 0.23459 0.13890 -0.01749 1.17442 0.81415 0.75417 0.53896 0.93631 0.90205 0.76610 0.14097 -0.01107 0.23122 0.51456 0.25220 0.51573 0.27978 0.51652 0.27999 0.51534 0.26423 0.51217 0.28081 0.51621 0.27663 0.51643 0.27772 0.51075 0.28522 0.51340 0.26457 0.51339 0.26490 0.50854 0.30429 0.51893 0.24697 0.51808 0.25409 0.51810 0.25362 0.51513 0.23271 0.51655 0.25904 0.51675 0.26077 0.51644 0.25879 0.51654 0.26045 0.51593 0.25652 0.51621 0.25692 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.047351 0.112957 -0.504984 -0.487528 -0.399369 -0.396300 0.384102 0.432180 -0.620286 -0.390537 -0.395347 -0.377338 -0.383712 -0.260815 -0.268512 -0.260725 -0.250382 -0.246850 -0.247284 0.233235 0.204491 0.203493 0.220435 0.207018 0.207157 0.205854 0.204029 0.222035 0.221711 0.187169 0.234097 0.227830 0.228280 0.252156 0.224411 0.222484 0.224764 0.223010 0.227554 0.226868 0.00000 -2.82741194e-01 -2.03549148e-01 4.72944878e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7187 -0.5174 0.1202 0.8936 -109.8021 -108.8281 -110.3883 1.1392 -1.0606 -0.6193 -0.1292 0.8447 -0.7155 1.1392 -1.0606 -0.6193 57.2849 -46.3518 -0.9239 7.8562 9.7617 -0.4223 -12.2661 -11.8198 -1.3000 -3.3650 -3523.2726 -2489.1067 -682.3474 -34.7913 33.9900 118.2744 131.2515 20.6556 122.8439 -998.9378 -784.1944 -517.6763 10.9795 -19.0673 -0.2785 0 -752.2059224 5.637E-9 2.38E-5 -0.0960822,0.6280129,-0.5319307,0.8469645,-0.7885554,-0.4603991 C01 [X(C18H21N1)] -0.2827412 -0.2035491 0.0472945 @ 0.000081857 -0.000013258 0.000000829 -0.000002914 0.000050384 0.000040082 -0.000001449 -0.000052290 -0.000059928 0.000015258 0.000019198 0.000024723 -0.000046357 -0.000033021 0.000003448 -0.000037159 -0.000037347 0.000025516 -0.000061552 -0.000050717 -0.000054163 -0.000009385 0.000034627 -0.000003680 -0.000062581 -0.000086727 0.000006997 0.000017116 0.000013919 0.000003571 -0.000016506 0.000005114 0.000007704 -0.000001031 -0.000031543 0.000021229 -0.000030474 -0.000011872 -0.000018157 -0.000000698 0.000003538 0.000013717 -0.000022686 0.000002506 -0.000015772 0.000004756 0.000013013 0.000002264 0.000015582 -0.000014606 -0.000005478 0.000008888 -0.000003442 0.000001961 0.000001851 -0.000003250 0.000007997 0.000024029 0.000000205 -0.000010236 0.000001325 0.000009087 0.000018496 0.000011637 0.000026379 -0.000006419 0.000051474 0.000023922 0.000006637 0.000027499 0.000013645 -0.000012521 -0.000006949 0.000016660 -0.000014790 -0.000006812 0.000017796 -0.000000943 0.000014968 0.000022262 -0.000004024 -0.000000659 0.000020568 -0.000007874 0.000006064 0.000021358 -0.000002823 0.000030761 0.000023577 -0.000005924 0.000009113 0.000018233 0.000014710 -0.000049443 0.000004258 -0.000010463 -0.000000585 -0.000013818 0.000013861 0.000019524 -0.000000886 0.000011070 0.000001256 -0.000001123 0.000007668 0.000002579 0.000006409 -0.000002878 0.000003158 -0.000010901 0.000002570 0.000002794 0.000000413 0.000002015 -0.000004041 -0.000008562 0.000002353 0.000009795 0.000006292 -0.000003346 230.19929999999988 AuxInfo=1/0/N:9,18,19,14,16,15,17,10,12,11,13,3,4,5,6,7,8,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:40NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s1;s7;s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000207980 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:9,18,19,14,16,15,17,10,12,11,13,3,4,5,6,7,8,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:40NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s1;s7;s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32738.inp" -scrdir="/scratch/" chk=000207980-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 000207980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 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| 0.000314 0.000070 0.114690 0.027427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.007340e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.8653902530 232 540 232 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 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6.668996 5.189278 2.866946 8.537096 5.888362 2.450194 5.642174 2.453574 6.866301 1.414187 6.655271 1.411537 7.220181 0.000000 2.728460 2.179359 1.104691 2.735833 2.154666 3.288227 3.521512 2.672878 4.068006 4.027594 2.689869 4.726667 3.925588 5.438434 3.933247 5.975623 4.864373 6.282546 4.879085 0.000000 3.446998 2.218137 1.105335 3.485338 2.186863 3.929942 2.838581 2.814002 4.628935 2.736353 3.483202 4.248876 3.561350 4.087837 4.580568 5.226049 4.640479 5.171684 5.079269 1.769297 0.000000 3.439575 2.219916 3.485620 1.104386 3.937484 2.180348 2.801742 2.858792 4.622671 4.194622 3.408347 2.687952 3.778721 5.152747 4.575508 4.016350 4.859720 5.091426 5.201085 3.755664 4.375890 0.000000 2.707927 2.189926 2.739146 1.104064 3.277718 2.149416 3.510946 2.718882 4.046189 4.697333 2.654934 4.022557 4.059275 5.939064 3.950620 5.417647 5.006365 6.249344 4.973598 2.512512 3.761990 1.771721 0.000000 2.158004 2.905258 2.197203 3.377729 1.119954 2.763910 2.893259 4.342401 2.752611 2.761551 5.179030 3.978429 5.193157 3.766387 6.515358 4.734210 6.528136 4.654223 7.107583 3.091067 2.530393 4.234268 4.013999 0.000000 2.110378 3.542832 2.173854 3.900578 1.107119 3.393904 4.176133 4.699137 2.652258 4.150637 5.088447 5.399866 5.772391 5.324343 6.367570 6.349303 6.928397 6.325480 7.195584 2.458796 2.505456 4.964308 4.063876 1.791711 0.000000 2.109533 3.536465 3.903902 2.173335 3.393291 1.106897 4.125333 4.725252 2.647717 5.160969 5.054747 4.295629 5.895735 6.111113 6.380357 5.395788 7.068485 6.219698 7.286297 4.089599 4.964997 2.492098 2.461956 3.762007 4.206091 0.000000 2.163287 2.876237 3.352765 2.193764 2.760137 1.120606 2.824806 4.333563 2.770221 3.651868 5.134050 3.009579 5.250754 4.432419 6.497576 3.916901 6.592474 4.551883 7.137174 4.006888 4.202336 2.527748 3.086340 2.605111 3.766157 1.792524 0.000000 2.120333 5.005706 4.604965 4.085618 3.407621 2.692886 5.564663 6.349260 1.105084 6.149026 6.598480 6.072566 7.595735 7.075789 7.966114 7.007722 8.813419 7.471068 8.986162 4.719787 5.523444 4.751283 4.190271 3.771939 3.650551 2.405450 3.113179 0.000000 2.120037 5.007712 4.091121 4.599688 2.689044 3.409332 5.579548 6.341929 1.105171 5.812777 6.611419 6.435065 7.555876 6.797535 7.963993 7.337507 8.767017 7.506112 8.956802 4.212927 4.764037 5.515040 4.692334 3.091545 2.408345 3.647810 3.786950 1.788690 0.000000 2.177483 4.705453 4.236221 4.240101 2.792052 2.795312 4.825705 6.221945 1.120488 5.060523 6.810715 5.402349 7.276303 5.790808 8.219730 6.091806 8.612293 6.273387 9.037762 4.730448 4.928680 4.932475 4.716288 2.621052 3.084746 3.076879 2.641581 1.799837 1.799659 0.000000 4.276425 2.820732 2.600837 4.164399 3.021750 4.399382 2.183948 3.625584 5.211831 1.094303 4.800821 3.425899 3.801927 2.159620 5.834094 3.904662 5.043248 3.430195 5.945598 3.625094 2.038101 4.764261 4.880676 2.505792 3.566396 5.503648 4.129304 6.169715 5.529519 5.065953 0.000000 4.178404 2.779463 2.984548 2.840333 4.165735 4.073049 4.277873 2.189354 5.591055 5.236347 1.096300 5.044101 3.432534 6.574511 2.159958 6.420741 3.906358 7.092461 3.431842 2.277641 3.587372 3.376536 2.101732 5.020090 4.661913 4.533743 4.925852 5.898087 5.942845 6.337671 5.159093 0.000000 4.671447 2.781743 4.259712 2.703263 4.743824 3.427015 2.184003 3.313319 5.725578 3.424705 4.404198 1.094935 3.502929 3.903508 5.373396 2.159950 4.663630 3.430962 5.491074 4.906912 4.802850 2.022391 3.639166 4.582831 5.840803 3.954309 3.066925 6.035995 6.654196 5.668379 4.345958 4.796593 0.000000 5.786466 2.823777 3.885881 4.046508 5.095634 5.201864 2.460108 2.179927 7.110798 2.893403 3.428649 2.797337 1.094050 3.551694 3.909311 3.474155 2.167690 3.815852 3.436031 4.450106 3.721388 4.013143 4.609406 5.042962 5.916778 6.079897 5.135071 7.749441 7.695398 7.200291 3.350258 4.349154 3.192501 0.000000 6.150766 4.776395 4.976995 5.917984 5.099340 5.982302 3.457895 5.509502 6.796931 2.174601 6.863717 3.905055 5.218755 1.096132 7.773144 3.431371 6.365775 2.178742 7.566375 6.044779 4.510713 6.190910 6.848737 4.214379 5.674109 6.996781 5.295268 7.709241 7.229469 6.282748 2.473625 7.368266 4.999574 4.324398 0.000000 6.645076 4.754065 5.100189 5.061193 6.477638 6.453249 5.999454 3.458615 8.062302 6.855582 2.172960 6.599069 3.911532 8.067257 1.096179 7.848756 3.431705 8.520217 2.180481 4.437184 5.331044 5.266905 4.412037 7.254955 6.892112 6.868275 7.216860 8.354326 8.365431 8.795180 6.773219 2.475092 6.290993 5.005471 8.807439 0.000000 6.429890 4.755258 6.013086 4.999796 6.273609 5.306958 3.459449 5.313094 7.195246 3.906801 6.596248 2.173621 5.010534 3.431195 7.438486 1.096131 6.075705 2.180097 7.220606 6.891179 6.266548 4.442514 6.028599 5.697265 7.318931 5.855205 4.513733 7.599442 8.118891 6.773802 5.000732 7.122060 2.475393 4.208989 4.343890 8.446930 0.000000 7.761504 4.784305 5.676487 5.829406 7.114334 7.224746 4.879972 3.454457 9.186107 5.293062 3.906543 5.101837 2.174103 5.878897 3.431971 5.707120 1.096246 6.080480 2.177797 5.856690 5.422485 5.702740 6.027758 7.275097 7.797450 7.979891 7.368448 9.754634 9.692462 9.441229 5.525078 5.002588 5.183032 2.484299 6.485893 4.343715 6.204016 0.000000 7.049347 5.517954 6.309457 6.260209 6.435580 6.363026 3.967378 6.185758 7.668387 3.447300 7.604068 3.445868 5.733704 2.183604 8.462091 2.184610 6.829017 1.095703 8.131914 7.358199 6.182572 6.096036 7.320807 5.573326 7.276804 7.160705 5.468786 8.343156 8.382817 7.056663 4.333840 8.177348 4.334878 4.708914 2.518361 9.535882 2.519514 6.810147 0.000000 8.124193 5.519723 6.163320 6.236460 7.682221 7.738096 6.251232 3.962748 9.597924 6.903272 3.444905 6.646331 3.448501 7.819341 2.184471 7.592360 2.182904 8.144168 1.095802 5.875605 6.081395 6.213116 5.975518 8.183318 8.214517 8.317820 8.220098 10.027519 9.993219 10.121733 6.941537 4.334934 6.466346 4.340830 8.477870 2.518771 8.099707 2.516883 9.006321 0.000000 C18H21N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:9,18,19,14,16,15,17,10,12,11,13,3,4,5,6,7,8,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:40NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s1;s7;s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4552486 0.3341944 0.2252107 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= 12246 NPrTT= 61887 LenC2= 11300 LenP2D= 36957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.02D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.914016143194 -752.021530240135 -0.107514096941 -752.200199880148 -0.178669640013 -752.201497886789 -0.001298006641 -752.205708208312 -0.004210321523 -752.205807469876 -0.000099261564 -752.205830934233 -0.000023464358 -752.205834748633 -0.000003814400 -752.205932610191 -0.000097861558 -752.205932868137 -0.000000257946 -752.205932919020 -0.000000050883 -752.205933186860 -0.000000267840 -752.205933198032 -0.000000011172 -752.205933198703 -0.000000000671 -752.205933198764 -0.000000000061 -752.205933198778 -0.000000000014 -752.205933199 16 7.481297659343e+02 -4.555416990211e+03 1.650215900824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606137. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.60D+02 8.14D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 6.67D+01 1.59D+00. 120 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.65D-01 7.14D-02. 120 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 4.77D-05 6.57D-04. 68 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.67D-08 1.68D-05. 4 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.64D-12 8.21D-08. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 9.25D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 554 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.927 -11.084 213.966 3.244 -2.265 148.804 322.773 -26.536 403.959 11.353 -8.177 290.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3852.100S 2017-11-10T16:10:16.000+01:00 -13.98076 -9.92270 -9.91259 -9.91057 -9.91003 -9.90993 -9.90545 -9.90531 -9.90492 -9.90436 -9.90148 -9.90099 -9.90055 -9.89947 -9.89907 -9.89777 -9.89453 -9.89027 -9.88950 -0.83490 -0.78416 -0.76779 -0.73347 -0.67995 -0.67282 -0.66909 -0.66664 -0.66325 -0.61414 -0.56518 -0.56427 -0.54267 -0.53697 -0.53162 -0.51352 -0.48488 -0.46076 -0.45257 -0.42655 -0.41001 -0.40818 -0.40326 -0.40048 -0.39514 -0.38566 -0.37896 -0.37417 -0.36702 -0.36029 -0.35770 -0.34151 -0.33901 -0.32778 -0.31866 -0.31698 -0.30865 -0.30663 -0.30155 -0.29898 -0.29683 -0.27394 -0.26976 -0.26689 -0.22642 -0.21971 -0.21786 -0.21054 -0.15551 -0.04162 -0.03811 -0.03054 -0.02650 0.07416 0.07967 0.08857 0.09777 0.09969 0.10761 0.10926 0.11525 0.12023 0.13338 0.13355 0.13504 0.13794 0.14034 0.14345 0.14620 0.15290 0.15837 0.16226 0.16898 0.17768 0.17916 0.18197 0.18933 0.19984 0.20570 0.20787 0.20976 0.21873 0.22262 0.22682 0.23350 0.23707 0.24525 0.24796 0.25335 0.26561 0.27826 0.27991 0.28647 0.29286 0.29958 0.30394 0.31008 0.31368 0.31689 0.32939 0.33299 0.34227 0.34900 0.35160 0.35380 0.35579 0.36236 0.37143 0.37174 0.37623 0.38135 0.39832 0.40011 0.40817 0.41017 0.41445 0.41659 0.42004 0.43473 0.44022 0.44237 0.45276 0.45809 0.46673 0.47964 0.48129 0.48811 0.50349 0.50677 0.52966 0.53350 0.54793 0.55968 0.56657 0.57452 0.59959 0.60871 0.61892 0.62091 0.62710 0.63278 0.63518 0.64081 0.66764 0.67420 0.68261 0.71994 0.72185 0.73143 0.77214 0.80682 0.83615 0.85751 0.86634 0.90244 0.90854 0.91010 0.92539 0.92863 0.95075 0.95672 0.96517 0.98255 0.99327 1.00222 1.02040 1.03019 1.04242 1.05151 1.06271 1.07583 1.08344 1.09512 1.11799 1.14542 1.15486 1.16076 1.18067 1.20346 1.21390 1.22404 1.24725 1.26647 1.29851 1.31610 1.32341 1.35184 1.38288 1.38698 1.46587 1.51572 1.52778 1.54044 1.57292 22.31847 22.40333 22.52267 22.56163 22.56457 22.57430 22.58539 22.60424 22.61272 22.65618 22.67760 22.68359 22.68987 22.69884 22.70955 22.76541 22.78895 22.79262 31.55166 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.047352 0.113317 -0.505546 -0.487791 -0.399276 -0.396309 0.384389 0.432029 -0.620208 -0.390714 -0.395516 -0.377161 -0.383575 -0.260810 -0.268509 -0.260693 -0.250389 -0.246835 -0.247280 0.233346 0.204607 0.203529 0.220475 0.207052 0.207144 0.205849 0.204056 0.222006 0.221687 0.187148 0.234109 0.227803 0.228226 0.252136 0.224409 0.222476 0.224753 0.223025 0.227532 0.226862 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C C C C C C C C C C C C -0.047352 0.113317 -0.067593 -0.063787 0.014919 0.013596 0.384389 0.432029 0.010632 -0.156606 -0.167712 -0.148935 -0.131439 -0.036402 -0.046033 -0.035940 -0.027365 -0.019303 -0.020418 0.00000 -2.71616035e-01 2.21846604e-01 -1.47392701e-02 2.07927013e+02 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