Gaussian 09 GINC-KIMIK2032 CBGUSER 000259841 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.16319999999996 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:11.2,12.2,15.1,16.1/rA:36N1N1CCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14130.inp" -scrdir="/scratch/" chk=000259841.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 000259841 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 4 5 6 15 7 8 16 9 17 18 10 19 20 11 21 22 12 23 24 13 25 26 13 27 28 14 29 30 14 31 32 33 34 35 36 1.155 1.155 1.5849 1.5514 1.5514 1.4741 1.5514 1.5514 1.4741 1.534 1.1071 1.1089 1.534 1.1089 1.1071 1.534 1.1071 1.1089 1.534 1.1089 1.1071 1.5334 1.1084 1.107 1.5334 1.107 1.1084 1.5334 1.1084 1.107 1.5334 1.107 1.1084 1.1074 1.1065 1.1074 1.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 11 11 21 4 4 4 12 12 23 5 5 5 13 13 25 6 6 6 13 13 27 7 7 7 14 14 29 8 8 8 14 14 31 9 9 9 10 10 33 11 11 11 12 12 35 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 15 6 15 15 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 14 31 32 31 32 32 10 33 34 33 34 34 12 35 36 35 36 36 110.8582 110.8591 108.2256 109.5461 108.6431 108.6433 110.8582 110.8593 108.2257 109.5461 108.643 108.6431 112.1041 110.3421 109.2201 109.6188 109.2456 106.1256 112.1043 109.2193 110.3427 109.2461 109.6183 106.1257 112.1039 110.3421 109.2201 109.6188 109.2457 106.1257 112.1041 109.2193 110.3427 109.2462 109.6185 106.1258 111.4099 110.1056 109.4928 109.8723 109.9908 105.8173 111.4103 109.4929 110.1055 109.9908 109.8721 105.8172 111.4099 110.1056 109.4928 109.8723 109.9908 105.8174 111.4103 109.4928 110.1054 109.9908 109.8721 105.8172 110.9086 109.9473 109.9677 109.9474 109.9677 105.9858 110.9086 109.9473 109.9677 109.9474 109.9677 105.9857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 1 2 1 2 15 16 15 16 3 4 3 4 14 13 14 13 -1 -1 -2 -2 180.7818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.7788 179.9984 179.9984 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 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 7 8 16 7 8 16 7 8 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 14 31 32 14 31 32 14 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 -58.0831 -179.9757 60.9702 -179.9757 58.1317 -60.9224 60.9702 -60.9224 -179.9765 -177.1789 60.3363 -55.9565 -54.5212 -177.0061 66.7012 64.0196 -58.4652 -174.758 177.1776 55.955 -60.3376 54.5205 -66.7021 177.0053 -64.0203 174.7572 58.4646 -177.1794 60.3359 -55.957 -54.5216 -177.0063 66.7008 64.019 -58.4657 -174.7586 177.178 55.9555 -60.3372 54.5208 -66.7016 177.0056 -64.0197 174.7579 58.4651 55.9329 -66.2311 177.8255 178.8276 56.6636 -59.2798 -65.2748 172.5612 56.6178 -55.9315 -177.8244 66.2323 65.2755 -56.6173 -172.5606 -178.8267 59.2804 -56.6629 55.9331 -66.2309 177.8256 178.8276 56.6637 -59.2798 -65.2746 172.5615 56.618 -55.9317 -177.8245 66.2322 65.2753 -56.6176 -172.5608 -178.8268 59.2803 -56.6629 -55.6514 66.1627 -177.5049 66.6472 -171.5386 -55.2062 -177.2551 -55.441 60.8914 55.6508 -66.1633 177.5042 177.2548 55.4408 -60.8917 -66.6478 171.5381 55.2057 -55.6514 66.1627 -177.5049 66.6472 -171.5387 -55.2064 -177.2552 -55.441 60.8913 55.6508 -66.1633 177.5043 177.2549 55.4408 -60.8916 -66.6477 171.5382 55.2058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8802 LenP2D= 29752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.48D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00441 0.00453 0.00486 0.00486 0.00577 0.00588 0.01108 0.01108 0.01108 0.01804 0.01804 0.02014 0.02025 0.03588 0.03611 0.03817 0.03817 0.04105 0.04113 0.04162 0.04201 0.04746 0.04746 0.04775 0.04820 0.04988 0.05019 0.05435 0.05435 0.05569 0.05776 0.06118 0.06118 0.06674 0.06674 0.06762 0.07953 0.07953 0.08009 0.08146 0.08149 0.08149 0.08150 0.08215 0.08277 0.08277 0.08299 0.08524 0.08524 0.08575 0.08700 0.09473 0.12024 0.12024 0.12166 0.12219 0.14278 0.14278 0.16311 0.16878 0.17882 0.17882 0.20959 0.21225 0.26132 0.26636 0.26732 0.26732 0.27772 0.27772 0.28207 0.28620 0.28659 0.28659 0.28816 0.29061 0.31151 0.32720 0.32720 0.32720 0.32770 0.32775 0.32775 0.32775 0.32785 0.32867 0.32877 0.32883 0.32914 0.32914 0.32914 0.32918 0.32918 0.32918 0.32961 0.32976 0.33871 0.35251 0.35343 1.15614 1.31129 RFO step: Lambda=-1.19943337D-06. 1 2 3 0.00139100 0.00000104 0.00000000 0.00000068 0.00000009 0.00000009 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 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 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 2.25669 2.25669 3.04436 2.96520 2.96520 2.80208 2.96520 2.96520 2.80208 2.92134 2.08686 2.09421 2.92134 2.09421 2.08686 2.92134 2.08686 2.09421 2.92134 2.09421 2.08686 2.91839 2.09458 2.09132 2.91840 2.09132 2.09458 2.91839 2.09458 2.09132 2.91840 2.09132 2.09458 2.09679 2.09061 2.09679 2.09061 1.94299 1.94298 1.88163 1.90115 1.89700 1.89699 1.94299 1.94298 1.88163 1.90114 1.89700 1.89700 1.97207 1.92150 1.87140 1.91039 1.90972 1.87600 1.97207 1.87140 1.92150 1.90973 1.91039 1.87600 1.97207 1.92150 1.87140 1.91039 1.90972 1.87600 1.97207 1.87139 1.92150 1.90973 1.91039 1.87600 1.94882 1.91279 1.89866 1.91071 1.92788 1.86294 1.94882 1.89866 1.91279 1.92788 1.91071 1.86294 1.94882 1.91279 1.89866 1.91071 1.92788 1.86294 1.94882 1.89866 1.91279 1.92788 1.91071 1.86294 1.92801 1.91100 1.92313 1.91100 1.92313 1.86653 1.92801 1.91100 1.92313 1.91100 1.92313 1.86653 3.16618 3.16625 3.14159 3.14159 -1.01656 -3.14149 1.06257 -3.14149 1.01677 -1.06236 1.06257 -1.06236 -3.14148 -3.07137 1.06997 -0.96580 -0.92232 -3.06417 1.18325 1.14187 -0.99997 -3.03574 3.07138 0.96580 -1.06996 0.92232 -1.18325 3.06417 -1.14187 3.03574 0.99998 -3.07137 1.06997 -0.96580 -0.92232 -3.06417 1.18325 1.14187 -0.99998 -3.03574 3.07138 0.96580 -1.06996 0.92232 -1.18325 3.06417 -1.14187 3.03574 0.99998 0.97280 -1.14738 3.10495 3.12083 1.00065 -1.03021 -1.11080 3.05220 1.02135 -0.97281 -3.10496 1.14737 1.11079 -1.02136 -3.05221 -3.12083 1.03020 -1.00065 0.97280 -1.14738 3.10495 3.12083 1.00065 -1.03020 -1.11080 3.05221 1.02135 -0.97280 -3.10496 1.14738 1.11079 -1.02136 -3.05221 -3.12083 1.03020 -1.00065 -0.97391 1.13198 -3.10292 1.14747 -3.02982 -0.98154 -3.08918 -0.98329 1.06499 0.97391 -1.13198 3.10292 3.08918 0.98329 -1.06499 -1.14747 3.02982 0.98154 -0.97391 1.13198 -3.10292 1.14747 -3.02982 -0.98154 -3.08918 -0.98329 1.06499 0.97391 -1.13198 3.10292 3.08918 0.98329 -1.06499 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0.00101 0.00110 0.00221 0.00192 0.00201 -0.00169 -0.00148 -0.00139 -0.00130 -0.00109 -0.00100 -0.00220 -0.00199 -0.00190 0.00168 0.00139 0.00148 0.00131 0.00102 0.00110 0.00221 0.00192 0.00201 -0.00168 -0.00148 -0.00139 -0.00130 -0.00109 -0.00101 -0.00220 -0.00199 -0.00190 -0.00048 -0.00008 0.00002 -0.00048 -0.00008 0.00002 -0.00042 -0.00002 0.00008 0.00047 -0.00002 0.00008 0.00042 -0.00008 0.00002 0.00046 -0.00003 0.00007 -0.00048 -0.00008 0.00001 -0.00048 -0.00008 0.00002 -0.00042 -0.00002 0.00007 0.00047 -0.00002 0.00008 0.00042 -0.00007 0.00002 0.00047 -0.00002 0.00007 -0.00039 -0.00085 -0.00074 -0.00067 -0.00113 -0.00102 -0.00091 -0.00136 -0.00125 0.00039 0.00085 0.00074 0.00090 0.00136 0.00125 0.00067 0.00113 0.00102 -0.00039 -0.00085 -0.00074 -0.00067 -0.00113 -0.00102 -0.00091 -0.00136 -0.00125 0.00039 0.00085 0.00074 0.00090 0.00136 0.00125 0.00067 0.00113 0.00102 -0.00044 -0.00044 -0.00063 0.00062 0.00063 -0.00051 0.00062 0.00063 -0.00051 0.00031 -0.00006 -0.00011 0.00031 -0.00012 -0.00006 0.00031 -0.00006 -0.00011 0.00031 -0.00012 -0.00006 0.00032 -0.00007 -0.00006 0.00031 -0.00006 -0.00007 0.00032 -0.00007 -0.00006 0.00031 -0.00006 -0.00007 -0.00014 -0.00006 -0.00014 -0.00006 -0.00038 -0.00037 -0.00042 0.00044 0.00037 0.00038 -0.00038 -0.00037 -0.00042 0.00045 0.00037 0.00038 0.00016 -0.00027 -0.00004 0.00027 -0.00023 0.00010 0.00016 -0.00004 -0.00027 -0.00024 0.00027 0.00010 0.00016 -0.00027 -0.00004 0.00027 -0.00023 0.00010 0.00016 -0.00004 -0.00027 -0.00024 0.00027 0.00010 0.00012 -0.00014 0.00020 -0.00033 0.00022 -0.00009 0.00011 0.00021 -0.00014 0.00022 -0.00032 -0.00008 0.00012 -0.00014 0.00020 -0.00033 0.00022 -0.00009 0.00011 0.00020 -0.00014 0.00022 -0.00032 -0.00008 -0.00017 -0.00020 0.00022 -0.00020 0.00022 0.00013 -0.00017 -0.00020 0.00022 -0.00020 0.00022 0.00013 -0.00044 -0.00085 -0.00002 -0.00003 -0.00025 -0.00030 -0.00028 -0.00029 -0.00034 -0.00033 -0.00028 -0.00033 -0.00031 0.00173 0.00147 0.00152 0.00131 0.00105 0.00110 0.00224 0.00198 0.00203 -0.00173 -0.00151 -0.00147 -0.00131 -0.00109 -0.00104 -0.00223 -0.00201 -0.00196 0.00173 0.00147 0.00151 0.00132 0.00106 0.00110 0.00224 0.00198 0.00202 -0.00173 -0.00151 -0.00146 -0.00131 -0.00109 -0.00105 -0.00223 -0.00201 -0.00196 -0.00044 -0.00001 0.00005 -0.00048 -0.00005 0.00001 -0.00034 0.00009 0.00016 0.00043 -0.00005 0.00001 0.00033 -0.00016 -0.00010 0.00047 -0.00002 0.00004 -0.00044 -0.00001 0.00005 -0.00049 -0.00006 0.00001 -0.00034 0.00009 0.00016 0.00044 -0.00005 0.00001 0.00033 -0.00015 -0.00009 0.00047 -0.00002 0.00005 -0.00049 -0.00096 -0.00079 -0.00081 -0.00128 -0.00111 -0.00098 -0.00146 -0.00129 0.00049 0.00097 0.00080 0.00098 0.00145 0.00129 0.00081 0.00128 0.00112 -0.00049 -0.00096 -0.00080 -0.00081 -0.00128 -0.00112 -0.00098 -0.00146 -0.00129 0.00049 0.00097 0.00080 0.00098 0.00145 0.00129 0.00081 0.00129 0.00112 2.25625 2.25625 3.04373 2.96582 2.96583 2.80157 2.96582 2.96583 2.80157 2.92165 2.08680 2.09410 2.92165 2.09410 2.08680 2.92165 2.08680 2.09410 2.92165 2.09410 2.08680 2.91871 2.09451 2.09126 2.91871 2.09126 2.09451 2.91871 2.09451 2.09126 2.91871 2.09126 2.09451 2.09665 2.09055 2.09665 2.09055 1.94261 1.94260 1.88121 1.90159 1.89737 1.89738 1.94261 1.94261 1.88121 1.90159 1.89737 1.89737 1.97223 1.92123 1.87136 1.91066 1.90950 1.87610 1.97223 1.87136 1.92123 1.90949 1.91066 1.87610 1.97223 1.92123 1.87136 1.91066 1.90950 1.87610 1.97223 1.87136 1.92123 1.90949 1.91066 1.87610 1.94894 1.91266 1.89886 1.91039 1.92810 1.86286 1.94893 1.89886 1.91266 1.92810 1.91039 1.86286 1.94894 1.91266 1.89886 1.91039 1.92810 1.86286 1.94893 1.89886 1.91266 1.92810 1.91039 1.86286 1.92784 1.91081 1.92335 1.91081 1.92335 1.86666 1.92784 1.91081 1.92335 1.91081 1.92335 1.86666 3.16574 3.16539 3.14157 3.14156 -1.01682 3.14139 1.06229 3.14140 1.01643 -1.06268 1.06229 -1.06269 3.14139 -3.06964 1.07144 -0.96428 -0.92101 -3.06312 1.18435 1.14411 -0.99800 -3.03371 3.06965 0.96429 -1.07142 0.92102 -1.18434 3.06313 -1.14410 3.03373 0.99801 -3.06964 1.07143 -0.96428 -0.92101 -3.06312 1.18435 1.14411 -0.99800 -3.03371 3.06965 0.96429 -1.07142 0.92101 -1.18434 3.06313 -1.14410 3.03373 0.99801 0.97236 -1.14739 3.10500 3.12034 1.00059 -1.03020 -1.11114 3.05230 1.02151 -0.97237 -3.10501 1.14738 1.11112 -1.02152 -3.05231 -3.12036 1.03018 -1.00061 0.97236 -1.14739 3.10500 3.12035 1.00060 -1.03020 -1.11114 3.05230 1.02151 -0.97237 -3.10501 1.14739 1.11113 -1.02151 -3.05231 -3.12036 1.03019 -1.00060 -0.97440 1.13102 -3.10372 1.14666 -3.03110 -0.98265 -3.09016 -0.98474 1.06371 0.97441 -1.13102 3.10372 3.09016 0.98474 -1.06371 -1.14666 3.03111 0.98266 -0.97440 1.13102 -3.10372 1.14666 -3.03110 -0.98266 -3.09016 -0.98474 1.06371 0.97441 -1.13102 3.10372 3.09016 0.98474 -1.06371 -1.14666 3.03110 0.98266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000508 0.000061 0.009236 0.001391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.337860e-06 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 4 5 6 15 7 8 16 9 17 18 10 19 20 11 21 22 12 23 24 13 25 26 13 27 28 14 29 30 14 31 32 33 34 35 36 1.1942 1.1942 1.611 1.5691 1.5691 1.4828 1.5691 1.5691 1.4828 1.5459 1.1043 1.1082 1.5459 1.1082 1.1043 1.5459 1.1043 1.1082 1.5459 1.1082 1.1043 1.5443 1.1084 1.1067 1.5443 1.1067 1.1084 1.5443 1.1084 1.1067 1.5443 1.1067 1.1084 1.1096 1.1063 1.1096 1.1063 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 11 11 21 4 4 4 12 12 23 5 5 5 13 13 25 6 6 6 13 13 27 7 7 7 14 14 29 8 8 8 14 14 31 9 9 9 10 10 33 11 11 11 12 12 35 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 15 6 15 15 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 14 31 32 31 32 32 10 33 34 33 34 34 12 35 36 35 36 36 111.325 111.3244 107.8096 108.9276 108.6899 108.6898 111.325 111.3244 107.8097 108.9276 108.6899 108.6898 112.9911 110.0941 107.2233 109.4572 109.4191 107.4869 112.9911 107.223 110.0939 109.4193 109.4574 107.487 112.9911 110.0941 107.2233 109.4572 109.4191 107.4869 112.9911 107.223 110.0939 109.4193 109.4574 107.487 111.6591 109.595 108.7851 109.4759 110.4594 106.7388 111.6591 108.7851 109.5951 110.4594 109.4758 106.7388 111.6591 109.595 108.7852 109.4759 110.4594 106.7388 111.6592 108.7851 109.5951 110.4594 109.4758 106.7388 110.4666 109.4924 110.1872 109.4923 110.1873 106.9446 110.4666 109.4924 110.1872 109.4923 110.1873 106.9446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 1 2 1 15 16 15 3 4 3 14 13 14 -1 -1 -2 181.4088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.4125 179.9998 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 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 7 8 16 7 8 16 7 8 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 14 31 32 14 31 32 14 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 -58.2448 180.006 60.8808 180.0058 58.2566 -60.8686 60.8807 -60.8685 180.0063 -175.9766 61.3045 -55.336 -52.8452 -175.5641 67.7953 65.4246 -57.2943 -173.9349 175.977 55.3365 -61.304 52.8453 -67.7952 175.5643 -65.4245 173.9349 57.2945 -175.9765 61.3046 -55.336 -52.8453 -175.5642 67.7952 65.4245 -57.2945 -173.935 175.9768 55.3363 -61.3042 52.8453 -67.7953 175.5643 -65.4245 173.9349 57.2945 55.7374 -65.74 177.9007 178.8103 57.3329 -59.0264 -63.6442 174.8784 58.5191 -55.7376 -177.9009 65.7397 63.6437 -58.5196 -174.879 -178.8104 59.0262 -57.3331 55.7375 -65.7398 177.9008 178.8104 57.3331 -59.0263 -63.6441 174.8786 58.5192 -55.7375 -177.9009 65.7398 63.6438 -58.5195 -174.8788 -178.8103 59.0263 -57.333 -55.8011 64.8578 -177.7844 65.7452 -173.5959 -56.238 -176.9971 -56.3382 61.0196 55.8012 -64.8577 177.7844 176.9972 56.3383 -61.0196 -65.7451 173.5959 56.2381 -55.8011 64.8578 -177.7844 65.7452 -173.5959 -56.2381 -176.9971 -56.3382 61.0196 55.8011 -64.8578 177.7843 176.9971 56.3382 -61.0196 -65.7452 173.5958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:11.2,12.2,15.1,16.1/rA:36N1N1CCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.955410 0.000000 2.629054 3.475250 0.000000 3.475272 2.629057 1.584876 0.000000 3.450048 3.695045 1.551391 2.582549 0.000000 3.450072 3.694372 1.551392 2.582564 2.534581 0.000000 3.695078 3.450061 2.582548 1.551391 3.035664 3.954870 0.000000 3.694406 3.450086 2.582566 1.551392 3.954871 3.036205 2.534581 0.000000 3.724062 4.983114 2.559457 3.958483 1.533961 2.958950 4.475249 5.141223 0.000000 3.724099 4.982610 2.559462 3.958497 2.958947 1.533963 5.141194 4.475659 2.525994 0.000000 4.983161 3.724085 3.958483 2.559456 4.475247 5.141220 1.533962 2.958951 5.962083 6.475269 0.000000 4.982658 3.724124 3.958498 2.559461 5.141193 4.475657 2.958948 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.16033 0.82965 0.94418 0.73148 0.82784 1.09221 0.83398 0.20384 0.14642 0.20868 1.16033 0.82965 0.94418 0.73148 0.82784 1.09221 0.83398 0.20384 0.14642 0.20868 1.17434 0.81379 0.72169 0.60756 0.87325 0.81644 0.90934 -0.11432 -0.06960 -0.10474 1.17434 0.81379 0.72169 0.60756 0.87325 0.81644 0.90934 -0.11432 -0.06960 -0.10475 1.17426 0.81411 0.71783 0.68835 0.88154 0.91795 0.87203 0.08159 0.22026 0.14110 1.17426 0.81411 0.71783 0.68834 0.88152 0.91794 0.87206 0.08157 0.22022 0.14113 1.17426 0.81411 0.71783 0.68835 0.88154 0.91795 0.87203 0.08159 0.22026 0.14109 1.17426 0.81411 0.71783 0.68835 0.88152 0.91793 0.87206 0.08157 0.22022 0.14114 1.17426 0.81421 0.71970 0.64544 0.85619 0.91871 0.89602 0.07813 0.20560 0.12947 1.17426 0.81421 0.71970 0.64543 0.85620 0.91872 0.89600 0.07814 0.20562 0.12944 1.17426 0.81421 0.71970 0.64544 0.85619 0.91871 0.89602 0.07813 0.20560 0.12948 1.17426 0.81421 0.71970 0.64543 0.85620 0.91872 0.89600 0.07814 0.20562 0.12943 1.17427 0.81427 0.72281 0.61940 0.90617 0.90403 0.85657 0.15819 0.18345 0.05338 1.17427 0.81427 0.72281 0.61940 0.90617 0.90403 0.85657 0.15819 0.18345 0.05338 1.17459 0.81349 0.77841 0.37719 0.79116 0.96598 0.78827 0.25967 0.14502 0.24349 1.17459 0.81349 0.77841 0.37719 0.79116 0.96598 0.78827 0.25967 0.14502 0.24350 0.51528 0.25863 0.51117 0.24520 0.51117 0.24518 0.51528 0.25866 0.51528 0.25863 0.51117 0.24520 0.51117 0.24519 0.51528 0.25866 0.51294 0.25515 0.51410 0.27793 0.51410 0.27793 0.51294 0.25516 0.51294 0.25515 0.51410 0.27793 0.51410 0.27793 0.51294 0.25516 0.51392 0.28579 0.51503 0.27481 0.51392 0.28579 0.51503 0.27480 -0.0001 0.0000 0.0015 0.0015 -89.8267 -121.2691 -92.5342 8.8448 -0.0001 0.0006 11.3833 -20.0591 8.6758 8.8448 -0.0001 0.0006 -0.0031 0.0003 0.0232 -0.0021 0.0007 0.0083 -0.0009 0.0001 0.0266 -0.0070 -3031.3634 -1228.7713 -694.0900 -1.2663 -0.0072 91.0818 0.0077 -0.0076 0.0025 -697.3789 -622.6586 -275.0799 0.0013 -0.0040 6.1373 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 0 196.16319999999996 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:11.2,12.2,15.1,16.1/rA:36N1N1CCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.059031 0.000000 2.676784 3.533915 0.000000 3.533877 2.676785 1.611004 0.000000 3.503473 3.760726 1.569118 2.626026 0.000000 3.503471 3.760529 1.569115 2.626015 2.553732 0.000000 3.760669 3.503458 2.626025 1.569118 3.098232 4.015081 0.000000 3.760474 3.503454 2.626013 1.569115 4.015081 3.098325 2.553731 0.000000 3.808594 5.044798 2.597471 4.018585 1.545906 2.978157 4.559488 5.221951 0.000000 3.808589 5.044654 2.597468 4.018577 2.978157 1.545905 5.221954 4.559545 2.537304 0.000000 5.044729 3.808548 4.018585 2.597471 4.559488 5.221952 1.545906 2.978157 6.062854 6.572393 0.000000 5.044584 3.808544 4.018576 2.597469 5.221955 4.559547 2.978156 1.545905 6.572393 6.062893 2.537304 0.000000 4.447406 5.182073 3.042763 4.507326 2.556785 2.556785 5.458912 5.458966 1.544348 1.544348 6.891270 6.891312 0.000000 5.181993 4.447354 4.507325 3.042763 5.458912 5.458967 2.556784 2.556785 6.891269 6.891311 1.544348 1.544348 7.520203 0.000000 1.194188 4.907775 1.482795 2.501051 2.480315 2.480311 3.010843 3.010701 3.057426 3.057420 4.405340 4.405243 3.662347 4.692567 0.000000 4.907750 1.194189 2.501056 1.482797 3.010849 3.010708 2.480317 2.480313 4.405346 4.405251 3.057425 3.057422 4.692575 3.662348 3.783196 0.000000 3.538580 4.203161 2.207330 2.873349 1.104319 3.519572 2.739252 4.321041 2.178686 3.980288 4.193562 5.355559 3.507383 5.273062 2.710811 3.411635 0.000000 4.520972 3.011893 2.172563 2.780543 1.108209 2.815311 3.359709 4.241031 2.181087 3.378151 4.619468 5.291039 2.827109 5.606928 3.417402 2.575238 1.784133 0.000000 4.520969 3.011637 2.172557 2.780528 2.815305 1.108210 4.240960 3.359879 3.378146 2.181089 5.290979 4.619586 2.827107 5.606980 3.417397 2.575064 3.827905 2.622761 0.000000 3.538577 4.202856 2.207325 2.873328 3.519572 1.104319 4.321093 2.739344 3.980290 2.178688 5.355594 4.193612 3.507385 5.273156 2.710805 3.411419 4.373155 3.827910 1.784135 0.000000 4.203119 3.538578 2.873349 2.207330 2.739253 4.321042 1.104319 3.519572 4.193562 5.355559 2.178686 3.980288 5.273063 3.507383 3.411630 2.710813 2.129998 2.886316 4.449783 4.864299 0.000000 3.011825 4.520962 2.780541 2.172563 3.359707 4.241029 1.108209 2.815309 4.619466 5.291035 2.181086 3.378148 5.606925 2.827106 2.575231 3.417404 2.886315 3.927812 4.723076 4.449946 1.784133 0.000000 3.011569 4.520958 2.780524 2.172557 4.240956 3.359875 2.815304 1.108210 5.290973 4.619579 3.378148 2.181090 5.606974 2.827109 2.575054 3.417399 4.449779 4.723074 3.928032 2.886569 3.827904 2.622759 0.000000 4.202818 3.538571 2.873328 2.207325 4.321094 2.739346 3.519571 1.104319 5.355594 4.193613 3.980290 2.178688 5.273157 3.507385 3.411415 2.710807 4.864299 4.449948 2.886573 2.130013 4.373155 3.827908 1.784135 0.000000 3.193576 5.863330 2.888058 4.379172 2.183504 3.398172 4.767933 5.432563 1.108404 2.822201 6.312977 6.825659 2.180597 7.052780 2.770708 5.069543 2.494850 3.095636 4.067690 4.223097 4.496304 4.563731 5.271659 5.641492 0.000000 4.744002 5.483524 3.540491 4.793687 2.171728 3.979287 5.142177 6.128688 1.106680 3.503076 6.598708 7.388522 2.191930 7.595290 4.046835 4.999697 2.492496 2.490508 4.197794 5.025155 4.560137 5.267638 6.258380 6.311525 1.777603 0.000000 4.743995 5.483297 3.540488 4.793676 3.979288 2.171728 6.128686 5.142274 3.503076 1.106680 7.388516 6.598779 2.191931 7.595357 4.046828 4.999554 5.025155 4.197801 2.490514 2.492498 6.311461 6.258460 5.267821 4.560236 3.836484 4.353754 0.000000 3.193568 5.863199 2.888053 4.379162 3.398169 2.183503 5.432617 4.767929 2.822200 1.108404 6.825699 6.312971 2.180597 7.052821 2.770700 5.069455 4.223091 4.067691 3.095638 2.494854 5.641542 5.271778 4.563785 4.496243 2.654888 3.836483 1.777603 0.000000 5.863269 3.193516 4.379171 2.888056 4.767934 5.432565 2.183503 3.398171 6.312979 6.825661 1.108404 2.822202 7.052782 2.180597 5.069536 2.770706 4.496305 4.563734 5.271665 5.641491 2.494851 3.095636 4.067690 4.223095 6.737396 6.761545 7.568137 7.241587 0.000000 5.483453 4.743956 4.793686 3.540491 5.142177 6.128689 2.171729 3.979288 6.598707 7.388521 1.106680 3.503076 7.595290 2.191930 4.999690 4.046834 4.560136 5.267639 6.258385 6.311524 2.492496 2.490509 4.197796 5.025156 6.761543 7.034024 8.272457 7.568203 1.777603 0.000000 5.483223 4.743952 4.793674 3.540488 6.128686 5.142275 3.979286 2.171728 7.388515 6.598777 3.503076 1.106680 7.595357 2.191931 4.999544 4.046830 6.311460 6.258463 5.267828 4.560234 5.025154 4.197796 2.490514 2.492498 7.568134 8.272457 7.034148 6.761540 3.836484 4.353754 0.000000 5.863138 3.193512 4.379163 2.888054 5.432621 4.767933 3.398170 2.183503 6.825703 6.312974 2.822201 1.108404 7.052826 2.180597 5.069449 2.770703 5.641545 5.271785 4.563795 4.496244 4.223094 4.067691 3.095639 2.494853 7.241590 7.568207 6.761545 6.737346 2.654890 3.836484 1.777603 0.000000 5.323102 4.732391 3.445900 4.668813 2.838553 2.838551 5.690066 5.690168 2.181682 2.181682 7.015144 7.015226 1.109574 7.708434 4.395329 4.495751 3.836343 2.657824 2.657820 3.836342 5.430154 6.038500 6.038594 5.430335 3.094480 2.502684 2.502684 3.094479 7.001307 7.767029 7.767157 7.001394 0.000000 5.018326 6.266000 4.047621 5.568126 3.515301 3.515302 6.464705 6.464747 2.188170 2.188172 7.930915 7.930948 1.106302 8.552333 4.429329 5.798877 4.344506 3.837769 3.837769 4.344510 6.248607 6.520319 6.520356 6.248680 2.496844 2.541599 2.541601 2.496847 8.128677 8.593379 8.593433 8.128713 1.780610 0.000000 4.732304 5.323060 4.668812 3.445901 5.690065 5.690169 2.838552 2.838553 7.015142 7.015224 2.181682 2.181682 7.708432 1.109574 4.495743 4.395330 5.430152 6.038502 6.038600 5.430335 3.836342 2.657821 2.657824 3.836344 7.001303 7.767027 7.767155 7.001387 3.094480 2.502684 2.502684 3.094479 8.046660 8.677175 0.000000 6.265918 5.018262 5.568125 4.047621 6.464705 6.464748 3.515301 3.515302 7.930914 7.930948 2.188170 2.188172 8.552334 1.106302 5.798869 4.429329 6.248607 6.520322 6.520363 6.248679 4.344506 3.837768 3.837772 4.344510 8.128675 8.593380 8.593434 8.128708 2.496845 2.541599 2.541602 2.496846 8.677178 9.600999 1.780610 0.000000 0.9304811 0.3823904 0.3487986 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8786 LenP2D= 29616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.06D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -653.734583590337 -653.789757345416 -0.055173755079 -653.968969475880 -0.179212130464 -653.101347960412 0.867621515468 -653.940190948902 -0.838842988490 -654.053726441180 -0.113535492279 -654.054044722080 -0.000318280900 -654.054074617229 -0.000029895150 -654.054076832484 -0.000002215255 -654.053720367324 0.000356465160 -654.053721145917 -0.000000778592 -654.053720991152 0.000000154765 -654.053721171623 -0.000000180471 -654.053721173768 -0.000000002145 -654.053721174023 -0.000000000256 -654.053721174022 0.000000000001 -654.053721174 16 6.510570837710e+02 -3.806687713411e+03 1.357004765204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94023383e-05 2.31956357e-06 5.92574789e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007976997 -0.086645906 -0.000013490 -0.007974278 0.086643791 -0.000016634 -0.001799840 0.003695030 0.000000091 0.001797784 -0.003694049 0.000000423 0.000902453 0.001626648 0.009778058 0.000901439 0.001632708 -0.009778295 -0.000903429 -0.001626007 0.009777497 -0.000901550 -0.001633277 -0.009777820 0.005182663 -0.000911258 0.006659993 0.005183970 -0.000910076 -0.006659227 -0.005182132 0.000910879 0.006659960 -0.005182992 0.000909713 -0.006659889 0.008454743 0.000922521 -0.000000314 -0.008454904 -0.000922505 -0.000000113 -0.008330472 0.080964423 0.000017047 0.008329825 -0.080962690 0.000020111 0.001485823 -0.000594716 -0.001593674 -0.000639804 -0.000506439 -0.002915565 -0.000637230 -0.000510735 0.002914392 0.001478283 -0.000594722 0.001591221 -0.001485756 0.000594639 -0.001593502 0.000639680 0.000506231 -0.002915385 0.000637227 0.000511023 0.002914249 -0.001478533 0.000594691 0.001591316 -0.000596127 -0.000230935 -0.001131252 -0.000809633 0.000443648 0.000357112 -0.000810057 0.000443992 -0.000356912 -0.000595832 -0.000231838 0.001130818 0.000596184 0.000231093 -0.001131143 0.000809643 -0.000443596 0.000357123 0.000810056 -0.000443960 -0.000356808 0.000595828 0.000231839 0.001130772 -0.001641162 0.001285671 0.000000138 0.000331416 -0.000428801 -0.000000285 0.001641154 -0.001285898 0.000000216 -0.000331439 0.000428867 -0.000000230 0.086645906 0.016479712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.061488975792 -654.062822972639 -0.001333996847 -654.062839135090 -0.000016162450 -654.062839720871 -0.000000585781 -654.062845437341 -0.000005716470 -654.062850787346 -0.000005350006 -654.062591106503 0.000259680844 -654.062591698925 -0.000000592422 -654.062591682012 0.000000016913 -654.062591703899 -0.000000021887 -654.062591710519 -0.000000006621 -654.062591710803 -0.000000000283 -654.062591710799 0.000000000004 -654.062591711 13 6.504301997621e+02 -3.779895703906e+03 1.344006268945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.020257 -14.020256 -9.971533 -9.971496 -9.952475 -9.952456 -9.915168 -9.915160 -9.915158 -9.915145 -9.902339 -9.902339 -9.902339 -9.902333 -9.898971 -9.898970 -0.849835 -0.842959 -0.798737 -0.764283 -0.718082 -0.692401 -0.682463 -0.675423 -0.593265 -0.591312 -0.576524 -0.551921 -0.526921 -0.518841 -0.459281 -0.451733 -0.439714 -0.415076 -0.413361 -0.412938 -0.412288 -0.382208 -0.377372 -0.359552 -0.356281 -0.351946 -0.348649 -0.348562 -0.336327 -0.325450 -0.319636 -0.313019 -0.306619 -0.304320 -0.303610 -0.297716 -0.291632 -0.290453 -0.289121 -0.282614 -0.281634 -0.267967 -0.263282 -0.039064 -0.021743 -0.014029 -0.005166 0.054112 0.058749 0.076301 0.088510 0.093249 0.099815 0.103042 0.107579 0.113894 0.114209 0.115148 0.129080 0.131099 0.134813 0.144395 0.147192 0.152244 0.159695 0.168511 0.170730 0.173353 0.177708 0.178223 0.186558 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22.698967 22.710891 31.500321 31.500800 22.047521 22.047550 15.959702 15.957706 15.946331 15.948236 15.955534 15.956415 15.956632 15.958009 15.957480 15.957585 15.957524 15.958240 15.958247 15.958277 2.026678 2.216720 1.546516 1.334683 1.395543 1.360571 1.424246 1.520055 1.433785 1.473164 1.308541 1.435141 1.262353 1.225641 0.984597 1.072990 1.326614 1.033017 0.952937 1.052256 1.001601 1.158144 1.160695 1.362290 1.126481 1.200427 1.257299 1.264136 1.234407 1.175597 1.481102 1.157256 1.794475 1.397878 1.780411 1.450539 1.406133 1.282772 1.160932 1.342941 1.254801 1.471688 1.426057 1.800704 1.757791 1.863022 1.864771 1.211242 1.180266 1.268463 1.248961 1.292706 1.060204 1.038218 1.083166 1.228122 1.129120 0.908275 1.296266 1.022849 1.525114 1.740736 1.509272 0.952300 1.424359 1.346947 1.129072 1.294994 1.688181 1.262723 1.040465 1.205160 1.352960 1.576690 1.205424 1.258159 1.302086 1.604386 1.121769 1.867459 1.543382 1.687906 1.157798 1.274668 1.018575 1.528271 1.679803 1.547948 1.340919 1.322413 1.726495 1.531275 1.075756 1.787594 1.565299 1.929778 1.524037 1.710433 2.122137 2.535097 1.731113 2.054938 1.827465 2.793244 2.034224 2.085455 2.360027 2.323365 1.930051 1.885681 2.491897 1.820121 2.041836 2.177706 2.092785 2.014040 2.092670 2.140168 1.914919 2.117504 2.063088 2.252221 1.842241 1.581051 1.749967 1.910557 2.206933 1.784030 2.460541 3.942645 3.573263 2.172079 2.489664 3.177332 2.825983 3.120597 3.075643 3.410773 3.116347 2.998272 3.170842 3.115764 3.077385 3.137054 3.085734 2.645993 2.674677 2.632193 2.547758 2.643973 2.627103 2.809867 2.798947 2.841621 2.769401 3.106333 3.078612 2.653750 2.875165 2.775732 2.742697 2.966688 3.250329 3.831624 2.883719 3.534124 2.988005 3.169026 57.421303 57.417988 57.413134 57.409800 57.412395 57.412148 57.403546 57.401102 57.374274 57.392251 57.368945 57.388421 57.395339 57.397898 80.059717 80.058170 6.504301997621D+02 PT1676.300S 2018-02-20T15:26:20.000+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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.021386 0.021385 0.372254 0.372254 -0.509013 -0.508980 -0.509013 -0.508980 -0.437736 -0.437715 -0.437735 -0.437714 -0.392550 -0.392551 -0.337280 -0.337280 0.226089 0.243629 0.243648 0.226054 0.226090 0.243628 0.243647 0.226055 0.231912 0.207967 0.207969 0.231907 0.231912 0.207967 0.207969 0.231907 0.200296 0.210162 0.200296 0.210162 0.00000 -9.95246 -9.91517 -9.91516 -9.91516 -9.91515 -9.90234 -9.90234 -9.90234 -9.90233 -9.89897 -9.89897 -0.84984 -0.84296 -0.79874 -0.76428 -0.71808 -0.69240 -0.68246 -0.67542 -0.59326 -0.59131 -0.57652 -0.55192 -0.52692 -0.51884 -0.45928 -0.45173 -0.43971 -0.41508 -0.41336 -0.41294 -0.41229 -0.38221 -0.37737 -0.35955 -0.35628 -0.35195 -0.34865 -0.34856 -0.33633 -0.32545 -0.31964 -0.31302 -0.30662 -0.30432 -0.30361 -0.29772 -0.29163 -0.29045 -0.28912 -0.28261 -0.28163 -0.26797 -0.26328 -0.03906 -0.02174 -0.01403 -0.00517 0.05411 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22.58560 22.60960 22.63443 22.65348 22.65439 22.67544 22.67663 22.68469 22.69897 22.71089 31.50032 31.50080 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.02026 -14.02026 -9.97153 -9.97150 -9.95247 -9.95246 -9.91517 -9.91516 -9.91516 -9.91515 -9.90234 -9.90234 -9.90234 -9.90233 -9.89897 -9.89897 -0.84984 -0.84296 -0.79874 -0.76428 -0.71808 -0.69240 -0.68246 -0.67542 -0.59326 -0.59131 -0.57652 -0.55192 -0.52692 -0.51884 -0.45928 -0.45173 -0.43971 -0.41508 -0.41336 -0.41294 -0.41229 -0.38221 -0.37737 -0.35955 -0.35628 -0.35195 -0.34865 -0.34856 -0.33633 -0.32545 -0.31964 -0.31302 -0.30662 -0.30432 -0.30361 -0.29772 -0.29163 -0.29045 -0.28912 -0.28261 -0.28163 -0.26797 -0.26328 -0.03906 -0.02174 -0.01403 -0.00517 0.05411 0.05875 0.07630 0.08851 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.16043 0.82961 0.95090 0.75591 0.81930 1.06466 0.82857 0.21945 0.15677 0.22486 1.16043 0.82961 0.95090 0.75591 0.81930 1.06466 0.82857 0.21945 0.15677 0.22486 1.17440 0.81381 0.72133 0.62054 0.86126 0.80771 0.90251 -0.10135 -0.05852 -0.08495 1.17440 0.81381 0.72133 0.62054 0.86126 0.80771 0.90251 -0.10135 -0.05852 -0.08495 1.17428 0.81411 0.71878 0.69148 0.87572 0.91666 0.86749 0.07984 0.21611 0.13936 1.17428 0.81411 0.71878 0.69148 0.87572 0.91665 0.86749 0.07984 0.21610 0.13937 1.17428 0.81411 0.71878 0.69148 0.87572 0.91666 0.86748 0.07984 0.21612 0.13936 1.17428 0.81411 0.71878 0.69148 0.87572 0.91665 0.86749 0.07984 0.21610 0.13937 1.17428 0.81422 0.72008 0.64864 0.84968 0.91795 0.89399 0.07775 0.20143 0.12797 1.17428 0.81422 0.72008 0.64864 0.84968 0.91795 0.89399 0.07776 0.20143 0.12796 1.17428 0.81422 0.72008 0.64864 0.84968 0.91795 0.89399 0.07775 0.20143 0.12797 1.17428 0.81422 0.72008 0.64864 0.84968 0.91795 0.89399 0.07775 0.20143 0.12796 1.17429 0.81428 0.72267 0.62689 0.90470 0.90149 0.85134 0.15598 0.17941 0.05547 1.17429 0.81428 0.72267 0.62689 0.90470 0.90149 0.85134 0.15598 0.17941 0.05547 1.17466 0.81354 0.78348 0.40248 0.77532 0.95348 0.77230 0.26328 0.12767 0.24748 1.17466 0.81354 0.78348 0.40248 0.77532 0.95347 0.77230 0.26328 0.12767 0.24748 0.51574 0.25818 0.51133 0.24904 0.51133 0.24904 0.51574 0.25818 0.51574 0.25818 0.51133 0.24904 0.51133 0.24903 0.51574 0.25818 0.51259 0.25944 0.51383 0.27933 0.51382 0.27933 0.51259 0.25944 0.51259 0.25943 0.51383 0.27933 0.51382 0.27933 0.51259 0.25944 0.51296 0.29084 0.51472 0.27553 0.51296 0.29084 0.51472 0.27553 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.010449 -0.010449 0.343266 0.343264 -0.493832 -0.493824 -0.493832 -0.493824 -0.425987 -0.425984 -0.425988 -0.425985 -0.386520 -0.386520 -0.313695 -0.313694 0.226089 0.239632 0.239639 0.226081 0.226089 0.239633 0.239639 0.226080 0.227971 0.206845 0.206845 0.227970 0.227972 0.206845 0.206845 0.227971 0.196198 0.209756 0.196198 0.209756 0.00000 4.24801215e-05 -1.60495680e-06 1.64192278e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0000 0.0004 0.0004 -89.3507 -122.2841 -92.6856 8.8108 -0.0001 0.0006 12.0895 -20.8440 8.7545 8.8108 -0.0001 0.0006 -0.0010 -0.0001 0.0042 0.0005 -0.0006 0.0017 -0.0005 -0.0001 0.0063 -0.0018 -3109.5281 -1275.9081 -697.2649 -3.6527 -0.0072 89.3596 0.0081 -0.0077 0.0028 -718.5780 -636.7605 -282.8331 0.0013 -0.0040 5.9502 0 -654.0625917 6.866E-9 1.096E-4 8.9882125,-15.496974,6.5087614,6.5506499,-0.0001006,0.0004315 C01 [X(C14H20N2)] 0.0000425 -0.0000016 0.0001642 @ -0.000062386 0.000501400 0.000000105 0.000064548 -0.000501956 0.000000192 -0.000158641 -0.000298645 0.000001096 0.000160682 0.000298858 0.000001178 -0.000061308 0.000087952 0.000184867 -0.000060290 0.000088897 -0.000185490 0.000061167 -0.000087706 0.000185103 0.000060128 -0.000088624 -0.000185731 0.000029952 0.000029229 0.000098333 0.000030313 0.000029337 -0.000098554 -0.000029989 -0.000029065 0.000098353 -0.000030336 -0.000029172 -0.000098572 0.000176556 0.000013229 -0.000000326 -0.000176547 -0.000013339 -0.000000325 -0.000038181 -0.000341621 0.000001301 0.000034555 0.000340950 0.000001130 -0.000022520 -0.000007949 -0.000030432 0.000023808 -0.000035958 -0.000004130 0.000024708 -0.000037115 0.000003484 -0.000022633 -0.000007627 0.000029774 0.000022499 0.000007992 -0.000030408 -0.000023891 0.000036141 -0.000004189 -0.000024778 0.000037295 0.000003552 0.000022615 0.000007672 0.000029741 -0.000003251 0.000012084 -0.000014785 0.000004428 -0.000043122 -0.000006222 0.000004416 -0.000043144 0.000006411 -0.000003148 0.000011914 0.000014662 0.000003217 -0.000012145 -0.000014768 -0.000004415 0.000043095 -0.000006231 -0.000004400 0.000043107 0.000006413 0.000003120 -0.000011983 0.000014646 -0.000021940 -0.000055252 0.000000048 -0.000007967 0.000006571 -0.000000134 0.000021944 0.000055255 0.000000049 0.000007968 -0.000006554 -0.000000141 196.16319999999996 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:11.2,12.2,15.1,16.1/rA:36N1N1CCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000259841 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:11.2,12.2,15.1,16.1/rA:36N1N1CCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14653.inp" -scrdir="/scratch/" chk=000259841-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 000259841 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000503 0.000113 0.002614 0.000664 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.240187e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1131.3966235655 200 464 200 59 59 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 36 36 36 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 0 196.16319999999996 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:11.2,12.2,15.1,16.1/rA:36N1N1CCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.059032 0.000000 2.676784 3.533916 0.000000 3.533877 2.676786 1.611004 0.000000 3.503474 3.760726 1.569117 2.626025 0.000000 3.503470 3.760530 1.569115 2.626015 2.553732 0.000000 3.760669 3.503459 2.626025 1.569118 3.098231 4.015082 0.000000 3.760474 3.503454 2.626013 1.569115 4.015081 3.098325 2.553732 0.000000 3.808595 5.044799 2.597472 4.018585 1.545906 2.978157 4.559488 5.221951 0.000000 3.808589 5.044654 2.597468 4.018577 2.978156 1.545905 5.221953 4.559545 2.537304 0.000000 5.044729 3.808547 4.018585 2.597471 4.559488 5.221952 1.545906 2.978157 6.062854 6.572393 0.000000 5.044583 3.808544 4.018576 2.597469 5.221954 4.559547 2.978156 1.545905 6.572393 6.062893 2.537304 0.000000 4.447407 5.182074 3.042763 4.507326 2.556785 2.556785 5.458911 5.458966 1.544347 1.544349 6.891270 6.891312 0.000000 5.181993 4.447355 4.507326 3.042763 5.458912 5.458967 2.556785 2.556785 6.891270 6.891312 1.544348 1.544349 7.520203 0.000000 1.194189 4.907775 1.482795 2.501051 2.480315 2.480310 3.010842 3.010701 3.057426 3.057419 4.405340 4.405242 3.662347 4.692567 0.000000 4.907750 1.194189 2.501056 1.482798 3.010849 3.010709 2.480317 2.480313 4.405347 4.405251 3.057425 3.057422 4.692575 3.662348 3.783196 0.000000 3.538581 4.203161 2.207330 2.873349 1.104318 3.519572 2.739252 4.321041 2.178686 3.980287 4.193563 5.355559 3.507383 5.273063 2.710812 3.411636 0.000000 4.520972 3.011894 2.172563 2.780542 1.108209 2.815311 3.359708 4.241030 2.181087 3.378150 4.619468 5.291038 2.827108 5.606928 3.417402 2.575238 1.784133 0.000000 4.520969 3.011638 2.172557 2.780528 2.815305 1.108210 4.240960 3.359879 3.378147 2.181089 5.290979 4.619586 2.827107 5.606981 3.417397 2.575064 3.827905 2.622761 0.000000 3.538577 4.202856 2.207324 2.873328 3.519571 1.104318 4.321092 2.739344 3.980290 2.178688 5.355593 4.193612 3.507385 5.273156 2.710804 3.411419 4.373154 3.827909 1.784135 0.000000 4.203119 3.538578 2.873349 2.207329 2.739252 4.321042 1.104318 3.519572 4.193562 5.355558 2.178686 3.980288 5.273063 3.507384 3.411630 2.710814 2.129998 2.886315 4.449783 4.864298 0.000000 3.011825 4.520963 2.780541 2.172562 3.359707 4.241029 1.108209 2.815308 4.619466 5.291034 2.181087 3.378147 5.606925 2.827107 2.575230 3.417404 2.886315 3.927811 4.723076 4.449945 1.784134 0.000000 3.011568 4.520958 2.780524 2.172557 4.240956 3.359875 2.815304 1.108210 5.290974 4.619579 3.378147 2.181089 5.606974 2.827109 2.575054 3.417399 4.449779 4.723074 3.928032 2.886568 3.827904 2.622758 0.000000 4.202818 3.538571 2.873329 2.207326 4.321093 2.739346 3.519572 1.104319 5.355595 4.193613 3.980290 2.178688 5.273157 3.507386 3.411415 2.710807 4.864300 4.449948 2.886574 2.130013 4.373155 3.827908 1.784135 0.000000 3.193577 5.863331 2.888058 4.379172 2.183504 3.398171 4.767933 5.432564 1.108404 2.822201 6.312978 6.825659 2.180596 7.052781 2.770709 5.069543 2.494850 3.095636 4.067690 4.223096 4.496304 4.563731 5.271660 5.641492 0.000000 4.744003 5.483524 3.540491 4.793686 2.171729 3.979287 5.142177 6.128688 1.106680 3.503075 6.598708 7.388521 2.191929 7.595290 4.046835 4.999696 2.492496 2.490507 4.197794 5.025155 4.560137 5.267638 6.258380 6.311525 1.777603 0.000000 4.743995 5.483297 3.540488 4.793676 3.979287 2.171728 6.128686 5.142274 3.503076 1.106681 7.388516 6.598778 2.191931 7.595357 4.046827 4.999554 5.025154 4.197800 2.490514 2.492498 6.311461 6.258460 5.267821 4.560236 3.836483 4.353754 0.000000 3.193569 5.863199 2.888053 4.379162 3.398169 2.183503 5.432617 4.767929 2.822201 1.108404 6.825700 6.312970 2.180598 7.052822 2.770700 5.069455 4.223091 4.067691 3.095639 2.494854 5.641542 5.271777 4.563785 4.496243 2.654888 3.836483 1.777603 0.000000 5.863269 3.193516 4.379171 2.888057 4.767934 5.432565 2.183504 3.398171 6.312979 6.825661 1.108404 2.822202 7.052782 2.180598 5.069536 2.770706 4.496305 4.563734 5.271666 5.641491 2.494851 3.095637 4.067691 4.223096 6.737397 6.761545 7.568137 7.241588 0.000000 5.483453 4.743957 4.793687 3.540491 5.142177 6.128690 2.171729 3.979288 6.598708 7.388521 1.106681 3.503076 7.595291 2.191931 4.999691 4.046835 4.560137 5.267640 6.258386 6.311524 2.492496 2.490509 4.197796 5.025156 6.761544 7.034025 8.272458 7.568204 1.777604 0.000000 5.483222 4.743952 4.793674 3.540488 6.128685 5.142275 3.979287 2.171728 7.388515 6.598777 3.503076 1.106680 7.595356 2.191931 4.999544 4.046830 6.311460 6.258463 5.267828 4.560234 5.025154 4.197796 2.490514 2.492497 7.568134 8.272456 7.034148 6.761540 3.836484 4.353755 0.000000 5.863138 3.193513 4.379164 2.888055 5.432621 4.767933 3.398171 2.183503 6.825703 6.312974 2.822201 1.108403 7.052826 2.180597 5.069448 2.770703 5.641545 5.271785 4.563795 4.496243 4.223094 4.067690 3.095638 2.494852 7.241590 7.568207 6.761545 6.737346 2.654890 3.836485 1.777602 0.000000 5.323102 4.732391 3.445899 4.668813 2.838552 2.838551 5.690066 5.690168 2.181682 2.181682 7.015144 7.015226 1.109574 7.708434 4.395328 4.495750 3.836342 2.657823 2.657820 3.836342 5.430153 6.038500 6.038594 5.430335 3.094479 2.502683 2.502684 3.094479 7.001307 7.767029 7.767156 7.001394 0.000000 5.018326 6.266000 4.047620 5.568126 3.515302 3.515302 6.464704 6.464747 2.188170 2.188172 7.930915 7.930948 1.106301 8.552334 4.429329 5.798877 4.344506 3.837769 3.837769 4.344509 6.248607 6.520319 6.520356 6.248680 2.496844 2.541599 2.541601 2.496846 8.128678 8.593380 8.593432 8.128712 1.780610 0.000000 4.732303 5.323060 4.668812 3.445901 5.690065 5.690169 2.838552 2.838553 7.015142 7.015224 2.181682 2.181682 7.708432 1.109574 4.495742 4.395331 5.430152 6.038501 6.038600 5.430335 3.836342 2.657821 2.657824 3.836344 7.001303 7.767027 7.767155 7.001388 3.094480 2.502684 2.502684 3.094479 8.046660 8.677175 0.000000 6.265918 5.018262 5.568125 4.047621 6.464705 6.464748 3.515301 3.515302 7.930914 7.930948 2.188170 2.188172 8.552334 1.106301 5.798868 4.429329 6.248607 6.520322 6.520363 6.248679 4.344506 3.837767 3.837772 4.344510 8.128676 8.593379 8.593434 8.128708 2.496844 2.541599 2.541602 2.496846 8.677177 9.600999 1.780611 0.000000 C14H20N2 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 0 196.16319999999996 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:11.2,12.2,15.1,16.1/rA:36N1N1CCCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9304810 0.3823904 0.3487986 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= 9316 NPrTT= 46756 LenC2= 8786 LenP2D= 29616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.06D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -653.755461945443 -653.792824764397 -0.037362818954 -653.937896575434 -0.145071811037 -653.263472463697 0.674424111737 -653.992495497036 -0.729023033339 -654.062687021257 -0.070191524221 -654.062832572301 -0.000145551044 -654.062872152445 -0.000039580144 -654.062874175210 -0.000002022766 -654.062611913673 0.000262261537 -654.062612530364 -0.000000616691 -654.062612263744 0.000000266620 -654.062612565821 -0.000000302078 -654.062612570778 -0.000000004957 -654.062612571044 -0.000000000266 -654.062612571328 -0.000000000284 -654.062612571325 0.000000000004 -654.062612571 17 6.504301247609e+02 -3.779895597733e+03 1.344006236835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085736. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.32D-15 1.00D-09 XBig12= 2.20D+02 4.97D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.32D-15 1.00D-09 XBig12= 1.32D+02 2.19D+00. 108 vectors produced by pass 2 Test12= 8.32D-15 1.00D-09 XBig12= 7.47D-01 1.02D-01. 108 vectors produced by pass 3 Test12= 8.32D-15 1.00D-09 XBig12= 1.04D-04 1.05D-03. 51 vectors produced by pass 4 Test12= 8.32D-15 1.00D-09 XBig12= 8.79D-09 1.06D-05. 8 vectors produced by pass 5 Test12= 8.32D-15 1.00D-09 XBig12= 6.55D-13 7.74D-08. 2 vectors produced by pass 6 Test12= 8.32D-15 1.00D-09 XBig12= 3.16D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 493 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.170 -0.417 151.571 0.000 0.000 127.722 221.428 -8.449 320.767 0.000 -0.002 209.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2673.600S 2018-02-20T15:37:38.000+01:00 -14.02026 -14.02026 -9.97154 -9.97150 -9.95248 -9.95246 -9.91517 -9.91516 -9.91516 -9.91515 -9.90234 -9.90234 -9.90234 -9.90233 -9.89897 -9.89897 -0.84984 -0.84296 -0.79874 -0.76428 -0.71808 -0.69240 -0.68246 -0.67542 -0.59327 -0.59131 -0.57652 -0.55192 -0.52692 -0.51884 -0.45928 -0.45173 -0.43971 -0.41508 -0.41336 -0.41294 -0.41229 -0.38221 -0.37737 -0.35955 -0.35628 -0.35195 -0.34865 -0.34856 -0.33633 -0.32545 -0.31964 -0.31302 -0.30662 -0.30432 -0.30361 -0.29772 -0.29163 -0.29045 -0.28912 -0.28261 -0.28163 -0.26797 -0.26328 -0.03907 -0.02174 -0.01403 -0.00517 0.05411 0.05875 0.07630 0.08851 0.09325 0.09982 0.10304 0.10758 0.11389 0.11421 0.11515 0.12908 0.13110 0.13481 0.14439 0.14719 0.15224 0.15970 0.16851 0.17073 0.17335 0.17771 0.17822 0.18656 0.19009 0.19217 0.19577 0.20227 0.20763 0.21274 0.22369 0.22728 0.23005 0.23857 0.24663 0.27324 0.27360 0.27449 0.28825 0.29087 0.29249 0.30388 0.33050 0.33113 0.33153 0.33261 0.33788 0.34651 0.34874 0.36109 0.37215 0.38974 0.40398 0.40963 0.41147 0.41996 0.42943 0.44222 0.44737 0.45479 0.46524 0.46573 0.49233 0.49903 0.50310 0.51291 0.53630 0.54326 0.55695 0.56761 0.57571 0.59280 0.60375 0.63906 0.66908 0.68399 0.69369 0.71577 0.72090 0.75020 0.76729 0.77439 0.81858 0.82453 0.83724 0.85494 0.88771 0.89901 0.94505 0.95922 0.97648 0.97716 0.99590 1.01518 1.02306 1.03148 1.03866 1.09346 1.10239 1.10361 1.10538 1.12047 1.13656 1.13903 1.15850 1.17304 1.17662 1.18176 1.19791 1.23258 1.24197 1.26769 1.29650 1.31828 1.38065 1.38104 1.41193 1.41884 1.42526 1.50648 1.51477 22.40804 22.53077 22.53834 22.57783 22.58560 22.60960 22.63443 22.65348 22.65439 22.67544 22.67663 22.68469 22.69897 22.71089 31.50032 31.50080 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.010455 -0.010453 0.343209 0.343205 -0.493817 -0.493808 -0.493816 -0.493807 -0.425972 -0.425969 -0.425972 -0.425969 -0.386539 -0.386539 -0.313677 -0.313677 0.226089 0.239633 0.239639 0.226081 0.226089 0.239633 0.239640 0.226080 0.227969 0.206843 0.206843 0.227968 0.227970 0.206843 0.206843 0.227969 0.196204 0.209757 0.196205 0.209757 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C C C C C C C C C -0.010455 -0.010453 0.343209 0.343205 -0.028095 -0.028088 -0.028094 -0.028088 0.008841 0.008843 0.008840 0.008843 0.019423 0.019423 -0.313677 -0.313677 0.00000 4.26167135e-05 7.00137776e-07 1.64277453e-04 1.63169748e+02 -4.17070600e-01 1.51570695e+02 1.96377334e-04 -4.34899165e-04 1.27722432e+02 -15.3478 -11.3915 -0.0001 0.0005 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