Gaussian 09 GINC-KIMIK2075 CBGUSER 000073811 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:10,11,12,7,8,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,12.1/rA:33O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5615.inp" -scrdir="/scratch/" chk=000073811.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073811 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 16 14 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 15.9949146 14.0030740 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 0 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 9 3 4 9 5 13 14 6 15 16 7 17 18 8 19 20 10 21 22 11 23 24 12 25 26 27 28 29 30 31 32 33 1.2339 1.4368 1.4695 1.4056 1.5252 1.0961 1.0966 1.5251 1.0967 1.0938 1.5303 1.0971 1.0975 1.5304 1.0973 1.0959 1.5209 1.0962 1.0961 1.5207 1.0961 1.0961 1.5083 1.0946 1.0945 1.0946 1.0946 1.0944 1.0947 1.0949 1.0908 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 10 10 21 6 6 6 11 11 23 1 1 2 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 9 9 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 2 12 12 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 116.054 121.9688 121.9772 112.422 109.5177 108.453 110.7777 108.7584 106.7185 112.4291 108.467 109.8306 110.1637 109.7563 105.9838 112.5859 109.7418 109.3132 109.3398 109.3721 106.2907 112.5958 109.4276 110.15 109.1409 109.3862 105.9162 111.406 109.8187 109.7721 109.0896 109.3806 107.279 111.4125 109.7863 109.7833 109.0673 109.4016 107.2954 123.4273 119.2012 117.3715 110.9784 110.2502 111.0154 108.092 108.328 108.0714 110.9882 110.247 111.0186 108.0925 108.3197 108.069 109.1167 111.4429 110.0702 107.6309 107.9413 110.5322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 3 3 3 9 9 9 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 1 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 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 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 5 13 14 5 13 14 6 15 16 6 15 16 1 12 1 12 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 -90.0043 33.5971 149.7029 90.0016 -146.397 -30.2912 -89.9943 32.0789 147.4861 89.9998 -147.927 -32.5198 -0.0067 -179.9974 179.9995 0.0089 -178.8706 59.0997 -57.1042 58.2332 -63.7965 179.9996 -58.7544 179.2159 63.012 -178.8721 59.5686 -56.4819 60.0217 -61.5375 -177.588 -56.3106 -177.8699 66.0796 177.5349 56.5593 -61.1545 -60.2083 178.8161 61.1023 55.802 -65.1736 177.1125 177.5351 56.6051 -61.116 -60.7429 178.3272 60.6061 54.7157 -66.2142 176.0646 60.1496 179.8825 -60.3865 -178.4493 -58.7164 61.0146 -61.3889 58.344 178.075 60.1199 179.8577 -60.4143 -178.5304 -58.7926 60.9354 -61.451 58.2868 178.0147 6.1584 124.8787 -112.1186 -173.8505 -55.1302 67.8724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6061 LenP2D= 19947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.94D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00343 0.00365 0.00426 0.00449 0.00490 0.00497 0.00748 0.00934 0.01169 0.01670 0.03565 0.03571 0.03576 0.03624 0.03744 0.04199 0.04327 0.04845 0.04870 0.04879 0.04933 0.05207 0.05514 0.05548 0.05551 0.05612 0.05633 0.07095 0.07510 0.08269 0.08317 0.08382 0.08387 0.09606 0.09691 0.12140 0.12211 0.12228 0.12239 0.12873 0.13010 0.15962 0.15999 0.16000 0.16000 0.16003 0.16040 0.16049 0.16222 0.16427 0.21715 0.21898 0.21918 0.21943 0.22285 0.23013 0.24820 0.25021 0.25156 0.29277 0.29439 0.29579 0.29927 0.30160 0.30295 0.31303 0.32690 0.33626 0.33955 0.33990 0.34032 0.34074 0.34103 0.34111 0.34118 0.34129 0.34210 0.34236 0.34272 0.34276 0.34282 0.34283 0.34299 0.34304 0.34402 0.34547 0.34618 0.34957 0.36940 0.39751 0.44275 0.83563 RFO step: Lambda=-1.67162189D-07. 1 2 3 0.00239470 0.00000285 0.00000000 0.00000192 0.00000065 0.00000065 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 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 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 2.40670 2.80139 2.79268 2.63041 2.92175 2.09310 2.08661 2.92662 2.09442 2.08704 2.92075 2.09715 2.09110 2.92110 2.09462 2.09470 2.91753 2.09498 2.09742 2.91756 2.09631 2.09662 2.89267 2.09089 2.08917 2.08992 2.09029 2.08866 2.09012 2.07865 2.08709 2.09064 2.05109 2.06222 2.16988 1.97095 1.89085 1.88017 1.92342 1.90458 1.89191 1.98437 1.88601 1.91413 1.90612 1.91183 1.85691 1.95711 1.91793 1.89139 1.91079 1.91478 1.86972 1.96172 1.90856 1.90675 1.91165 1.91564 1.85653 1.96641 1.90299 1.91159 1.91121 1.91120 1.85722 1.96597 1.90885 1.90846 1.91174 1.91058 1.85493 2.11678 2.11261 2.05375 1.93820 1.94558 1.93530 1.88179 1.87883 1.88144 1.93658 1.94503 1.93822 1.88173 1.87810 1.88145 1.87339 1.96856 1.94141 1.90309 1.88938 1.88632 -1.57727 0.55831 2.60151 1.56448 -2.58313 -0.53993 -1.48059 0.63835 2.65566 1.66084 -2.50340 -0.48610 -0.00710 -3.13928 3.13465 0.00248 3.13296 1.00355 -1.03413 1.01572 -1.11369 3.13181 -1.05981 3.09397 1.05629 3.10135 0.97435 -1.05102 0.99366 -1.13335 3.12447 -1.03364 3.12254 1.09717 3.13229 1.00663 -1.01914 -1.01742 3.14010 1.11433 1.02970 -1.09596 -3.12173 -3.13726 1.01574 -1.00882 -1.01201 3.14099 1.11643 1.02017 -1.11002 -3.13459 1.04287 -3.14158 -1.04526 -3.11931 -1.02058 1.07574 -1.08910 1.00963 3.10595 1.04133 3.13851 -1.04674 -3.11330 -1.01612 1.08181 -1.08591 1.01127 3.10921 0.17754 2.27407 -1.88634 -2.97345 -0.87692 1.24586 0.00018 -0.00002 -0.00002 0.00003 0.00004 0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00006 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00010 0.00002 0.00002 0.00004 0.00003 -0.00001 -0.00006 0.00000 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00003 0.00000 0.00020 0.00021 -0.00005 -0.00005 0.00000 0.00008 -0.00002 0.00000 0.00010 -0.00001 0.00000 0.00006 0.00002 0.00000 0.00003 0.00008 0.00001 0.00006 0.00006 0.00001 0.00005 0.00007 0.00000 0.00005 0.00005 0.00005 0.00005 0.00005 0.00006 0.00009 0.00000 0.00006 0.00002 -0.00032 0.00029 -0.00002 -0.00008 0.00005 -0.00004 -0.00002 0.00011 -0.00007 0.00006 -0.00017 0.00007 0.00003 0.00009 -0.00017 -0.00005 -0.00009 0.00009 0.00005 0.00019 -0.00010 -0.00008 -0.00003 0.00005 0.00010 0.00006 -0.00001 0.00000 0.00006 -0.00002 0.00002 -0.00005 0.00000 0.00004 -0.00001 0.00003 0.00000 -0.00006 -0.00001 -0.00014 0.00014 -0.00004 0.00004 -0.00007 0.00004 -0.00001 0.00004 -0.00006 0.00002 -0.00003 0.00004 -0.00001 0.00004 0.00004 0.00012 -0.00025 0.00021 -0.00008 -0.00004 -0.00152 -0.00164 -0.00152 -0.00278 -0.00290 -0.00278 0.00047 0.00056 0.00061 0.00180 0.00189 0.00194 -0.00022 -0.00039 -0.00157 -0.00173 0.00007 0.00010 -0.00004 0.00022 0.00025 0.00011 0.00011 0.00015 0.00000 -0.00089 -0.00084 -0.00085 -0.00098 -0.00092 -0.00093 -0.00114 -0.00108 -0.00109 0.00019 0.00022 0.00024 0.00008 0.00011 0.00013 0.00038 0.00041 0.00044 0.00015 0.00009 0.00015 0.00003 -0.00004 0.00002 0.00018 0.00012 0.00017 0.00006 0.00011 0.00014 0.00004 0.00009 0.00012 -0.00002 0.00003 0.00006 0.00012 0.00014 0.00019 0.00019 0.00021 0.00026 0.00013 0.00016 0.00020 0.00295 0.00331 0.00316 0.00311 0.00348 0.00332 0.00001 -0.00020 0.00004 0.00003 0.00015 0.00004 0.00004 -0.00002 -0.00008 0.00009 -0.00009 -0.00001 -0.00004 -0.00003 0.00001 -0.00006 -0.00002 0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00005 0.00000 -0.00004 0.00000 0.00000 -0.00004 -0.00001 -0.00006 -0.00002 0.00001 0.00019 -0.00003 -0.00016 0.00016 -0.00023 0.00027 -0.00012 0.00001 -0.00009 0.00001 -0.00037 0.00015 -0.00015 0.00031 0.00005 -0.00026 -0.00001 0.00005 0.00011 0.00006 0.00007 -0.00012 -0.00005 0.00007 0.00012 -0.00003 0.00001 0.00004 -0.00001 0.00001 -0.00006 0.00004 -0.00003 0.00002 -0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00019 -0.00020 0.00005 -0.00007 -0.00007 0.00002 0.00001 0.00007 0.00001 -0.00006 -0.00003 0.00003 0.00002 0.00004 0.00000 -0.00005 -0.00013 0.00015 0.00005 -0.00002 -0.00103 -0.00125 -0.00133 -0.00142 -0.00163 -0.00172 -0.00016 -0.00061 -0.00067 0.00026 -0.00019 -0.00026 0.00078 0.00057 0.00036 0.00015 -0.00008 -0.00003 -0.00014 0.00019 0.00025 0.00014 0.00037 0.00042 0.00031 0.00077 0.00074 0.00071 0.00135 0.00132 0.00129 0.00120 0.00117 0.00114 -0.00062 -0.00057 -0.00053 -0.00074 -0.00069 -0.00065 -0.00056 -0.00050 -0.00047 -0.00046 -0.00051 -0.00047 -0.00052 -0.00057 -0.00053 -0.00046 -0.00050 -0.00046 -0.00009 -0.00007 -0.00008 -0.00012 -0.00010 -0.00011 -0.00016 -0.00015 -0.00016 -0.00046 -0.00046 -0.00047 -0.00046 -0.00045 -0.00046 -0.00045 -0.00045 -0.00046 0.00061 0.00077 0.00062 0.00082 0.00098 0.00083 0.00021 0.00002 -0.00001 -0.00002 0.00015 0.00012 0.00002 -0.00002 0.00002 0.00008 -0.00010 0.00005 -0.00002 -0.00003 0.00004 0.00003 -0.00001 0.00009 0.00007 -0.00001 0.00007 0.00007 -0.00004 0.00006 0.00001 0.00005 0.00004 0.00001 0.00005 0.00003 -0.00001 0.00007 0.00022 -0.00035 0.00013 0.00014 -0.00032 0.00032 -0.00016 0.00000 0.00003 -0.00006 -0.00031 -0.00002 -0.00008 0.00033 0.00014 -0.00043 -0.00006 -0.00004 0.00019 0.00011 0.00026 -0.00022 -0.00013 0.00005 0.00016 0.00007 0.00007 0.00003 -0.00002 0.00007 -0.00008 0.00006 -0.00008 0.00001 0.00002 -0.00003 0.00007 0.00000 -0.00008 0.00001 0.00006 -0.00006 0.00001 -0.00003 -0.00014 0.00006 -0.00001 0.00011 -0.00006 -0.00004 -0.00006 0.00008 0.00001 0.00008 0.00004 0.00007 -0.00038 0.00036 -0.00002 -0.00006 -0.00255 -0.00289 -0.00285 -0.00419 -0.00453 -0.00449 0.00031 -0.00005 -0.00007 0.00206 0.00170 0.00168 0.00055 0.00018 -0.00121 -0.00158 -0.00002 0.00007 -0.00018 0.00041 0.00050 0.00025 0.00048 0.00057 0.00031 -0.00012 -0.00010 -0.00014 0.00037 0.00040 0.00036 0.00006 0.00009 0.00005 -0.00043 -0.00035 -0.00029 -0.00067 -0.00058 -0.00052 -0.00018 -0.00009 -0.00003 -0.00031 -0.00042 -0.00032 -0.00050 -0.00061 -0.00051 -0.00028 -0.00039 -0.00029 -0.00003 0.00004 0.00006 -0.00008 -0.00002 0.00001 -0.00018 -0.00012 -0.00010 -0.00035 -0.00032 -0.00028 -0.00027 -0.00024 -0.00020 -0.00032 -0.00029 -0.00026 0.00356 0.00408 0.00378 0.00394 0.00446 0.00415 2.40691 2.80141 2.79267 2.63039 2.92190 2.09322 2.08662 2.92659 2.09445 2.08711 2.92065 2.09721 2.09108 2.92107 2.09466 2.09473 2.91752 2.09507 2.09749 2.91755 2.09637 2.09668 2.89263 2.09095 2.08918 2.08998 2.09033 2.08867 2.09017 2.07868 2.08708 2.09071 2.05131 2.06187 2.17001 1.97109 1.89053 1.88049 1.92325 1.90458 1.89194 1.98431 1.88570 1.91411 1.90604 1.91217 1.85705 1.95668 1.91787 1.89135 1.91098 1.91488 1.86997 1.96151 1.90843 1.90680 1.91181 1.91572 1.85660 1.96645 1.90298 1.91166 1.91114 1.91125 1.85714 1.96598 1.90887 1.90844 1.91180 1.91058 1.85485 2.11680 2.11267 2.05369 1.93821 1.94555 1.93517 1.88185 1.87883 1.88155 1.93653 1.94499 1.93815 1.88180 1.87811 1.88153 1.87344 1.96862 1.94103 1.90346 1.88936 1.88627 -1.57982 0.55543 2.59866 1.56029 -2.58766 -0.54442 -1.48028 0.63830 2.65559 1.66290 -2.50170 -0.48441 -0.00655 -3.13910 3.13345 0.00090 3.13294 1.00363 -1.03431 1.01613 -1.11319 3.13206 -1.05933 3.09454 1.05660 3.10123 0.97425 -1.05116 0.99403 -1.13295 3.12483 -1.03358 3.12262 1.09722 3.13185 1.00628 -1.01943 -1.01809 3.13952 1.11381 1.02952 -1.09605 -3.12176 -3.13757 1.01533 -1.00914 -1.01250 3.14039 1.11592 1.01989 -1.11041 -3.13487 1.04284 -3.14155 -1.04520 -3.11939 -1.02060 1.07575 -1.08929 1.00951 3.10586 1.04098 3.13819 -1.04703 -3.11357 -1.01636 1.08161 -1.08623 1.01098 3.10895 0.18110 2.27815 -1.88256 -2.96952 -0.87246 1.25001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000023 0.007941 0.002394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.537896e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 9 3 4 9 5 13 14 6 15 16 7 17 18 8 19 20 10 21 22 11 23 24 12 25 26 27 28 29 30 31 32 33 1.2736 1.4824 1.4778 1.392 1.5461 1.1076 1.1042 1.5487 1.1083 1.1044 1.5456 1.1098 1.1066 1.5458 1.1084 1.1085 1.5439 1.1086 1.1099 1.5439 1.1093 1.1095 1.5307 1.1065 1.1055 1.1059 1.1061 1.1053 1.106 1.1 1.1044 1.1063 -DE/DX = 0.0002|-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 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 3 3 4 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 10 10 21 6 6 6 11 11 23 1 1 2 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 9 9 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 2 12 12 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 117.5187 118.1566 124.3247 112.9269 108.3376 107.7257 110.2036 109.1244 108.3985 113.6957 108.0605 109.6713 109.2125 109.54 106.3929 112.1344 109.8893 108.3686 109.4802 109.7085 107.1268 112.3983 109.3524 109.2488 109.5294 109.7582 106.3713 112.6672 109.0333 109.5262 109.5044 109.5035 106.4109 112.6417 109.3693 109.3469 109.5344 109.4682 106.2794 121.2828 121.0437 117.6712 111.0507 111.4735 110.8847 107.8187 107.6491 107.7988 110.958 111.4422 111.0516 107.815 107.6074 107.7989 107.3375 112.7899 111.2348 109.0393 108.2538 108.0784 -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 = -0.0001|-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 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 4 4 4 9 9 9 3 3 3 9 9 9 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 1 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 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 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 5 13 14 5 13 14 6 15 16 6 15 16 1 12 1 12 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 -90.3706 31.9891 149.0555 89.6381 -148.0022 -30.9357 -84.8316 36.5749 152.158 95.1591 -143.4344 -27.8514 -0.4069 -179.8672 179.6025 0.1421 179.5052 57.4993 -59.2514 58.1963 -63.8096 179.4397 -60.7225 177.2716 60.5209 177.6945 55.826 -60.2189 56.9324 -64.9362 179.019 -59.2232 178.9083 62.8634 179.4668 57.6755 -58.3927 -58.2941 179.9145 63.8463 58.9974 -62.794 -178.8621 -179.7516 58.1978 -57.8014 -57.9837 179.9657 63.9665 58.4512 -63.5995 -179.5987 59.7522 -179.9994 -59.8888 -178.7234 -58.4751 61.6355 -62.401 57.8473 177.9579 59.6636 179.8233 -59.974 -178.3791 -58.2194 61.9833 -62.2179 57.9417 178.1444 10.1721 130.2944 -108.0794 -170.3662 -50.2439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:10,11,12,7,8,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,12.1/rA:33O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325725 0.000000 2.852340 1.436822 0.000000 3.658086 1.469536 2.465517 0.000000 3.521648 2.462230 1.525234 3.290618 0.000000 4.440647 2.489086 3.293758 1.525071 4.457658 0.000000 4.637909 3.820248 2.541884 4.626941 1.530332 5.592368 0.000000 5.859802 3.850796 4.635195 2.541975 5.597419 1.530429 6.704029 0.000000 1.233861 1.405618 2.485725 2.514580 3.323094 3.350433 4.667511 4.697897 0.000000 5.631283 4.982077 3.886863 5.701291 2.520675 6.834395 1.520855 7.830870 5.717281 0.000000 6.828422 5.009060 5.709330 3.886812 6.839656 2.520743 7.831796 1.520721 5.745201 9.061488 0.000000 2.369233 2.490011 3.837130 2.878805 4.619178 3.506496 6.056978 4.551367 1.508292 7.018302 5.536282 0.000000 3.813274 2.078006 1.096060 2.555986 2.171122 2.996455 2.789455 4.216093 3.321081 4.212891 5.165168 4.524095 0.000000 2.517658 2.065079 1.096635 3.331441 2.145859 3.937696 2.762607 5.391495 2.598733 4.156343 6.303823 4.069291 1.759403 0.000000 4.374535 2.093633 2.542742 1.096704 2.985540 2.163717 4.191853 2.794352 3.341564 5.146247 4.212254 3.857912 2.424853 3.588502 0.000000 3.874696 2.108683 3.327781 1.093811 3.919254 2.156384 5.368190 2.758077 2.663380 6.275141 4.160170 2.497107 3.596270 4.152454 1.749238 0.000000 4.204002 2.719207 2.158775 3.061046 1.097068 4.340989 2.158115 5.235358 3.737422 2.759744 6.585403 4.795721 2.530102 3.056844 2.461758 3.567451 0.000000 3.068554 2.697772 2.153648 3.721219 1.097532 5.015506 2.158874 6.201509 3.101026 2.725576 7.486972 4.355815 3.070955 2.489263 3.609584 4.119365 1.756030 0.000000 4.673311 2.738289 3.067912 2.154815 4.340487 1.097326 5.228368 2.155840 3.760566 6.576769 2.761253 4.249556 2.467553 3.604144 2.501908 3.060458 4.349600 5.058178 0.000000 4.164765 2.725403 3.716753 2.162904 5.013294 1.095851 6.192545 2.157890 3.137672 7.480742 2.716908 3.045578 3.602291 4.123598 3.071767 2.534290 5.057321 5.415633 1.750583 0.000000 4.454529 4.098263 2.763197 5.135420 2.163621 5.979232 1.096248 7.231084 4.737177 2.145992 8.253437 6.215141 3.090611 2.530580 4.890482 5.915444 3.066199 2.524680 5.538113 6.431770 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0.000000 4.353212 2.794614 3.787822 2.181524 5.109483 1.108467 6.267799 2.185544 3.294456 7.597626 2.808491 3.267262 3.627518 4.192034 3.094165 2.529681 5.147190 5.537862 1.774802 0.000000 4.333462 4.168659 2.782592 5.225167 2.176113 6.028276 1.108615 7.266519 4.734285 2.180721 8.272088 6.242645 3.114959 2.568117 4.999864 6.044013 3.093797 2.526866 5.531442 6.511742 0.000000 5.205634 4.176371 2.796536 4.764912 2.183460 5.445471 1.109908 6.415015 5.179940 2.181673 7.393685 6.582464 2.578525 3.148435 4.230530 5.677378 2.540244 3.098621 4.866054 6.179681 1.776567 0.000000 6.162994 4.191545 5.217016 2.799137 6.081481 2.181157 7.307846 1.109318 4.914381 8.363486 2.181647 4.549921 4.947266 6.001039 3.106864 2.581072 5.635850 6.573386 3.096896 2.539578 7.881642 7.121260 0.000000 6.428291 4.165946 4.718304 2.795708 5.452136 2.180990 6.417988 1.109483 5.282069 7.443949 2.180914 5.415310 4.148015 5.612494 2.551989 3.132267 4.919157 6.190999 2.538367 3.098938 7.088116 6.012004 1.775264 0.000000 6.092994 5.263742 4.276133 5.743701 2.837742 6.867949 2.198867 7.648307 6.074819 1.106454 8.899627 7.292412 4.480723 4.806483 5.012146 6.316711 2.616945 3.175913 6.621419 7.664200 3.107860 2.550423 8.087040 7.100141 0.000000 6.462582 6.029139 4.763086 6.772401 3.535563 7.735243 2.203512 8.691361 6.730024 1.105541 9.800348 8.122528 4.932851 4.929111 6.188710 7.486304 3.820069 3.826627 7.293123 8.435984 2.530364 2.527029 9.260612 8.227171 1.787483 0.000000 5.366813 5.261410 4.268280 6.137197 2.836047 7.343282 2.196377 8.381749 5.702237 1.105940 9.646898 6.991554 4.810599 4.445621 5.684315 6.655911 3.165798 2.625210 7.127650 7.937975 2.542031 3.106939 8.771637 8.039114 1.785873 1.786841 0.000000 7.206170 5.260394 5.655936 4.273656 6.815000 2.835140 7.562090 2.197465 6.213547 8.851811 1.106133 6.376258 4.885855 6.200330 4.454113 4.809154 6.623679 7.612434 2.612285 3.167907 7.954368 7.009746 3.107615 2.546940 8.739476 9.486521 9.517710 0.000000 8.047001 6.036462 6.712950 4.768528 7.726945 3.534977 8.656679 2.202928 6.901370 9.816453 1.105272 6.723389 6.083164 7.394827 4.910332 4.935927 7.340549 8.436995 3.817227 3.825201 9.179027 8.181951 2.528964 2.526271 9.551962 10.546947 10.424823 1.786963 0.000000 6.973952 5.285039 6.084680 4.279382 7.334818 2.838972 8.338475 2.198585 5.906891 9.645679 1.106046 5.659612 5.587946 6.560624 4.798274 4.470824 7.178263 7.932287 3.164314 2.624460 8.676905 7.990065 2.547672 3.107849 9.566067 10.403851 10.151140 1.785225 1.786710 0.000000 2.522783 3.383665 4.596887 4.009261 5.366644 4.657013 6.739705 5.778021 2.134624 7.728987 6.757365 1.099975 5.381824 4.561174 4.964779 3.626128 5.689997 4.933647 5.298141 4.087615 6.733318 7.305478 5.529105 6.472023 7.999068 8.702316 7.483202 7.250322 7.625564 6.422007 0.000000 3.241039 2.781513 4.204383 2.796179 5.215799 3.103374 6.635373 4.068517 2.207412 7.761236 5.001714 1.104443 4.678261 4.449638 3.860993 2.372821 5.333711 5.135653 3.915920 2.472323 6.802331 6.952877 3.798560 4.860873 7.885087 8.737514 7.757050 5.576007 5.841112 4.677478 1.795091 0.000000 3.106639 2.901156 4.274784 3.063815 4.769773 4.071328 6.290538 4.929537 2.189479 7.123716 6.174014 1.106320 5.000213 4.657836 3.832003 2.341559 4.750951 4.416756 4.899483 3.852033 6.576102 6.809169 4.521520 5.437107 7.155547 8.181291 6.940680 6.781086 6.907363 6.071038 1.787801 1.789434 0.000000 1.0021114 0.4178235 0.3165297 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6037 LenP2D= 19818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.18D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.543513681957 -522.554591890000 -0.011078208042 -522.792402680365 -0.237810790365 -522.037484270562 0.754918409803 -522.863975335342 -0.826491064780 -522.932237389448 -0.068262054106 -522.934402024770 -0.002164635323 -522.934617509459 -0.000215484688 -522.934629383718 -0.000011874259 -522.934609155998 0.000020227720 -522.934609234061 -0.000000078063 -522.934609296762 -0.000000062701 -522.934609369885 -0.000000073123 -522.934609381008 -0.000000011123 -522.934609381250 -0.000000000242 -522.934609381257 -0.000000000007 -522.934609381269 -0.000000000012 -522.934609381 17 5.208905765487e+02 -2.689905975699e+03 9.092432854703e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.31541272e-01 -1.27684780e+00 -5.93439630e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 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 -0.042124689 0.019558324 0.027160548 0.019038645 0.017592514 -0.012363109 -0.014255716 0.003083993 0.011782509 -0.001257233 0.005427107 -0.000289914 -0.003947521 -0.002166675 0.000622766 0.002158212 -0.005111281 -0.000969903 0.002562682 0.002354556 -0.002675043 -0.002214663 0.002306679 0.002649370 0.023464502 -0.026958125 -0.013513647 -0.004822988 -0.003148239 0.000955668 0.004727330 -0.003252500 -0.000918251 0.005231636 0.002877443 -0.003028331 0.002965335 -0.006955331 0.001715362 -0.002799277 0.003789045 0.004926664 -0.002658904 -0.006268408 -0.001740750 0.002853652 0.003046111 -0.005695847 0.002532679 -0.004621707 -0.006695469 -0.001268630 0.006120165 -0.000618589 -0.002676066 -0.003722039 0.005905323 0.002262567 0.007014078 0.001950845 -0.000688775 0.003600869 0.006978874 0.003207958 -0.006877049 0.004020086 0.001156360 0.003649106 -0.007472839 -0.003308906 -0.006306130 -0.004148060 0.001025054 -0.003390567 -0.006619455 -0.006937504 -0.003805887 0.001209431 -0.002981202 0.005776224 -0.002768221 -0.001060144 -0.003438043 0.006317236 0.006779073 -0.003833566 -0.001282468 0.003261820 0.005559912 0.003084825 -0.003360449 0.002552294 0.001767336 0.009190966 -0.003487640 -0.001728912 0.003944197 -0.000965235 -0.008518037 0.042124689 0.008418420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -522.943633917956 -522.943749176795 -0.000115258839 -522.943749562728 -0.000000385933 -522.943829117247 -0.000079554519 -522.943828938107 0.000000179140 -522.943829262958 -0.000000324851 -522.943829345147 -0.000000082189 -522.943829358131 -0.000000012984 -522.943829358423 -0.000000000291 -522.943829358456 -0.000000000033 -522.943829358438 0.000000000018 -522.943829358 11 5.201490362998e+02 -2.669838485823e+03 8.997088891908e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.714620 -14.020908 -9.985752 -9.937775 -9.921524 -9.902225 -9.901130 -9.894477 -9.889915 -9.888967 -9.887106 -9.879135 -0.928994 -0.843702 -0.727236 -0.712949 -0.673387 -0.663005 -0.633347 -0.584941 -0.571257 -0.530552 -0.517459 -0.479258 -0.441196 -0.435023 -0.412417 -0.406377 -0.404180 -0.380509 -0.376051 -0.367558 -0.360498 -0.350344 -0.347732 -0.338083 -0.327891 -0.316790 -0.313585 -0.303128 -0.302043 -0.297631 -0.289904 -0.287904 -0.285465 -0.275634 -0.192729 -0.185361 -0.009458 0.067076 0.076018 0.085650 0.087955 0.093506 0.100081 0.103908 0.126293 0.129881 0.138839 0.141257 0.147328 0.149466 0.154061 0.158787 0.166834 0.170689 0.171825 0.173625 0.180451 0.182600 0.189882 0.195598 0.199087 0.205772 0.219684 0.222264 0.229729 0.233466 0.239116 0.247659 0.263667 0.267236 0.269612 0.277265 0.284931 0.290137 0.299526 0.312553 0.318197 0.322438 0.334788 0.338979 0.346538 0.357068 0.371284 0.382637 0.388465 0.415059 0.424835 0.431538 0.446643 0.458706 0.476061 0.481799 0.483502 0.502786 0.508440 0.524964 0.566483 0.595559 0.609820 0.689295 0.716511 0.744339 0.800844 0.815887 0.849814 0.858580 0.864493 0.877152 0.912019 0.926375 0.944372 0.956338 0.974287 0.986945 0.998742 1.025490 1.036958 1.059638 1.071342 1.083621 1.086090 1.095980 1.098418 1.117525 1.137310 1.147074 1.157463 1.170144 1.199072 1.205321 1.213519 1.219795 1.299043 1.323807 1.372777 1.495333 1.531987 1.700977 22.415263 22.483731 22.509373 22.576960 22.601733 22.623883 22.637160 22.649294 22.664290 22.682738 31.508705 41.573800 29.117937 22.046518 15.958957 15.958265 15.958131 15.959101 15.957779 15.955033 15.959063 15.957704 15.957833 15.957731 2.397552 2.070898 1.366853 1.386522 1.418285 1.509696 1.459144 1.488699 1.483014 1.244747 1.276935 1.400987 1.242823 1.088847 0.992755 1.055691 1.218504 1.037934 1.013419 1.118443 1.051489 1.169090 1.227525 1.175515 1.799075 1.225504 1.331779 1.167102 1.396079 1.278787 1.050016 1.354196 1.361925 1.104140 2.035570 2.330927 2.113464 1.042497 0.964076 1.447669 0.975933 1.222576 1.233490 1.012587 1.099627 1.082941 1.090006 1.162244 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1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13251 0.85922 0.96986 0.86631 1.08166 1.24704 1.04942 0.31169 0.40779 0.36890 1.15921 0.83109 0.82126 0.68990 1.01019 0.95535 1.10886 0.18343 0.02061 0.32100 1.17432 0.81420 0.73297 0.64381 0.83628 0.90180 0.89520 0.06800 0.15740 0.15394 1.17432 0.81420 0.73127 0.65772 0.84199 0.90524 0.88645 0.08641 0.14906 0.14496 1.17431 0.81424 0.72743 0.60231 0.86294 0.91436 0.87748 0.06207 0.16954 0.13618 1.17432 0.81424 0.72728 0.59985 0.86725 0.90462 0.88120 0.07098 0.16683 0.13296 1.17430 0.81431 0.72405 0.60850 0.86442 0.90091 0.88593 0.06900 0.15551 0.14173 1.17430 0.81431 0.72403 0.60718 0.86887 0.89905 0.88381 0.07660 0.14724 0.13751 1.17457 0.81423 0.79175 0.23714 0.84867 0.84644 0.77811 0.07509 0.07541 0.14624 1.17426 0.81436 0.72495 0.68591 0.88650 0.91679 0.89612 0.17293 0.23268 0.19213 1.17426 0.81437 0.72482 0.68657 0.88948 0.91544 0.89565 0.17679 0.22542 0.18914 1.17420 0.81427 0.72561 0.71750 0.89622 0.92446 0.91355 0.17806 0.24692 0.20454 0.51592 0.29053 0.50845 0.24008 0.51431 0.27254 0.51662 0.25837 0.51379 0.30693 0.51162 0.25657 0.51309 0.28923 0.51300 0.28621 0.51340 0.28204 0.51419 0.29830 0.51383 0.29148 0.51360 0.29224 0.51109 0.28115 0.51132 0.27273 0.51059 0.27205 0.51067 0.27655 0.51107 0.27034 0.51064 0.27579 0.50584 0.22843 0.50903 0.26164 0.50578 0.26062 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 O N 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 -0.294396 -0.100907 -0.377935 -0.391616 -0.340866 -0.339521 -0.338659 -0.332904 0.212345 -0.696624 -0.691939 -0.795334 0.193548 0.251474 0.213153 0.225007 0.179279 0.231817 0.197685 0.200790 0.204556 0.187506 0.194697 0.194161 0.207765 0.215956 0.217354 0.212775 0.218598 0.213565 0.265729 0.229331 0.233607 0.00000 1.04974923e+00 -1.24452554e+00 -6.09669831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6682 -3.1633 -1.5496 4.4189 -75.1920 -83.4573 -76.6680 6.6692 -0.4018 -4.5848 3.2471 -5.0182 1.7711 6.6692 -0.4018 -4.5848 -0.3293 -2.9354 4.0833 19.8710 1.5783 1.6507 -0.6503 5.0209 -10.1938 4.6844 -3388.5893 -1337.1826 -267.1395 2.6137 -33.7170 56.8122 -8.2101 -14.7707 18.9222 -796.5632 -616.7777 -261.7772 3.8094 5.2004 3.8300 0 -522.9438294 3.243E-9 3.848E-5 2.4141152,-3.7308847,1.3167695,4.9583909,-0.2986963,-3.408698 C01 [X(C10H21N1O1)] 1.0497492 -1.2445255 -0.6096698 @ -0.000127495 0.000096071 0.000085090 0.000068400 -0.000107015 -0.000007600 -0.000032738 0.000117860 0.000052863 0.000071993 0.000008914 -0.000013290 -0.000090642 -0.000011570 -0.000087657 0.000017895 -0.000007722 0.000052528 0.000047750 0.000020903 -0.000032675 0.000002024 0.000024693 0.000026210 0.000074938 -0.000070389 -0.000123935 -0.000012064 -0.000017670 0.000023274 0.000009393 -0.000008312 -0.000007008 0.000004323 0.000061608 0.000043991 0.000020528 -0.000058499 -0.000013866 0.000007132 -0.000013802 -0.000000577 -0.000026738 -0.000005157 0.000035124 -0.000006928 0.000015991 -0.000023306 0.000023493 -0.000013666 -0.000004201 0.000002514 0.000005229 0.000006636 -0.000025873 -0.000002401 -0.000000646 0.000002517 0.000009278 0.000006977 -0.000010748 0.000008018 0.000026158 0.000005913 -0.000017686 0.000018991 -0.000000638 0.000012889 -0.000018451 -0.000002076 -0.000015600 -0.000013465 0.000012310 -0.000009549 -0.000018398 0.000009327 -0.000009304 0.000008419 0.000007974 0.000018439 -0.000007473 -0.000014973 0.000006772 0.000016973 -0.000005670 0.000000520 -0.000005106 -0.000000623 0.000025060 0.000007374 -0.000018190 0.000005178 -0.000000904 -0.000006522 -0.000043597 -0.000017684 -0.000006503 -0.000025485 -0.000014369 150.11309999999997 AuxInfo=1/0/N:10,11,12,7,8,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,12.1/rA:33O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000073811 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:10,11,12,7,8,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,12.1/rA:33O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6185.inp" -scrdir="/scratch/" chk=000073811-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000073811 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 16 14 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 15.9949146 14.0030740 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 0 2 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 (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| 0.000174 0.000046 0.048338 0.016165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.974369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.0367316441 162 372 162 48 48 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 33 33 33 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 0 150.11309999999997 AuxInfo=1/0/N:10,11,12,7,8,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,12.1/rA:33O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323910 0.000000 2.761482 1.482432 0.000000 3.696385 1.477824 2.531009 0.000000 3.427743 2.524647 1.546123 3.380667 0.000000 4.556168 2.534168 3.340770 1.548700 4.519638 0.000000 4.539619 3.891702 2.565173 4.719965 1.545591 5.633786 0.000000 6.000488 3.898760 4.681050 2.571441 5.647414 1.545781 6.725287 0.000000 1.273570 1.391952 2.466287 2.537987 3.320838 3.456823 4.675499 4.824596 0.000000 5.595910 5.095532 3.946722 5.830532 2.571313 6.906378 1.543891 7.871235 5.782108 0.000000 7.053047 5.104349 5.768277 3.951638 6.890012 2.571101 7.826974 1.543906 5.951497 9.066683 0.000000 2.444548 2.501933 3.865612 2.939252 4.660847 3.688764 6.106278 4.781243 1.530735 7.122690 5.871411 0.000000 3.747667 2.111305 1.107621 2.608539 2.190932 3.002946 2.804771 4.217803 3.314944 4.248761 5.157936 4.571260 0.000000 2.379793 2.100848 1.104185 3.383133 2.174477 3.986495 2.806857 5.445178 2.554581 4.237107 6.381175 4.054902 1.793900 0.000000 4.375212 2.104261 2.625948 1.108322 3.070895 2.180946 4.296511 2.787070 3.342227 5.263301 4.228324 3.893299 2.518002 3.670373 0.000000 3.938774 2.121915 3.413472 1.104414 4.059437 2.182279 5.513872 2.808745 2.688779 6.477182 4.246978 2.530669 3.667305 4.208190 1.771725 0.000000 4.136619 2.770887 2.188502 3.151365 1.109767 4.398277 2.182759 5.275367 3.741411 2.803733 6.618704 4.851459 2.555493 3.094428 2.536154 3.723336 0.000000 2.960355 2.759205 2.166398 3.814868 1.106564 5.100491 2.183319 6.284043 3.093980 2.811563 7.585335 4.380687 3.090779 2.491009 3.685257 4.267691 1.783071 0.000000 4.727531 2.763103 3.072042 2.182836 4.349014 1.108425 5.209873 2.182562 3.827427 6.578827 2.801217 4.397642 2.433258 3.620427 2.542325 3.094601 4.358106 5.085845 0.000000 4.353212 2.794615 3.787822 2.181525 5.109483 1.108466 6.267799 2.185544 3.294456 7.597626 2.808490 3.267262 3.627517 4.192035 3.094165 2.529682 5.147190 5.537862 1.774802 0.000000 4.333462 4.168658 2.782593 5.225167 2.176113 6.028276 1.108615 7.266519 4.734285 2.180721 8.272088 6.242645 3.114959 2.568117 4.999864 6.044013 3.093797 2.526867 5.531442 6.511742 0.000000 5.205635 4.176372 2.796537 4.764912 2.183460 5.445472 1.109909 6.415015 5.179940 2.181673 7.393686 6.582465 2.578526 3.148436 4.230531 5.677379 2.540245 3.098622 4.866055 6.179681 1.776567 0.000000 6.162994 4.191545 5.217016 2.799138 6.081481 2.181157 7.307846 1.109318 4.914381 8.363487 2.181646 4.549921 4.947265 6.001039 3.106864 2.581072 5.635850 6.573386 3.096896 2.539578 7.881642 7.121261 0.000000 6.428291 4.165947 4.718304 2.795709 5.452137 2.180990 6.417988 1.109482 5.282069 7.443950 2.180913 5.415309 4.148015 5.612495 2.551989 3.132266 4.919157 6.190999 2.538367 3.098937 7.088116 6.012005 1.775264 0.000000 6.092994 5.263742 4.276133 5.743701 2.837743 6.867949 2.198867 7.648307 6.074820 1.106453 8.899627 7.292412 4.480723 4.806484 5.012146 6.316711 2.616946 3.175914 6.621419 7.664200 3.107861 2.550423 8.087041 7.100142 0.000000 6.462582 6.029139 4.763087 6.772401 3.535563 7.735243 2.203513 8.691361 6.730024 1.105541 9.800348 8.122528 4.932852 4.929111 6.188710 7.486304 3.820070 3.826627 7.293124 8.435985 2.530364 2.527029 9.260612 8.227172 1.787483 0.000000 5.366813 5.261410 4.268281 6.137196 2.836047 7.343282 2.196377 8.381749 5.702237 1.105940 9.646898 6.991554 4.810599 4.445620 5.684315 6.655911 3.165798 2.625210 7.127650 7.937975 2.542031 3.106939 8.771638 8.039114 1.785873 1.786841 0.000000 7.206170 5.260394 5.655935 4.273657 6.815000 2.835141 7.562089 2.197465 6.213547 8.851812 1.106133 6.376257 4.885855 6.200331 4.454113 4.809154 6.623679 7.612434 2.612284 3.167906 7.954368 7.009747 3.107615 2.546940 8.739476 9.486522 9.517710 0.000000 8.047001 6.036463 6.712949 4.768528 7.726945 3.534977 8.656679 2.202928 6.901370 9.816453 1.105272 6.723389 6.083163 7.394828 4.910332 4.935927 7.340549 8.436995 3.817227 3.825201 9.179026 8.181951 2.528964 2.526270 9.551962 10.546947 10.424823 1.786963 0.000000 6.973953 5.285039 6.084680 4.279382 7.334818 2.838972 8.338475 2.198586 5.906891 9.645680 1.106046 5.659611 5.587946 6.560624 4.798274 4.470824 7.178262 7.932287 3.164313 2.624459 8.676905 7.990065 2.547671 3.107849 9.566067 10.403851 10.151140 1.785225 1.786710 0.000000 2.522783 3.383665 4.596886 4.009261 5.366643 4.657012 6.739704 5.778021 2.134624 7.728987 6.757365 1.099975 5.381824 4.561174 4.964779 3.626129 5.689997 4.933647 5.298141 4.087616 6.733318 7.305478 5.529105 6.472023 7.999068 8.702316 7.483202 7.250321 7.625564 6.422007 0.000000 3.241039 2.781513 4.204383 2.796179 5.215799 3.103373 6.635373 4.068517 2.207412 7.761236 5.001714 1.104443 4.678261 4.449638 3.860993 2.372821 5.333710 5.135652 3.915920 2.472323 6.802331 6.952878 3.798560 4.860873 7.885087 8.737514 7.757050 5.576007 5.841112 4.677478 1.795091 0.000000 3.106638 2.901155 4.274783 3.063815 4.769773 4.071328 6.290537 4.929536 2.189479 7.123716 6.174013 1.106319 5.000212 4.657836 3.832002 2.341559 4.750950 4.416755 4.899483 3.852033 6.576101 6.809169 4.521520 5.437106 7.155546 8.181291 6.940679 6.781085 6.907363 6.071038 1.787801 1.789435 0.000000 C10H21NO 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 0 150.11309999999997 AuxInfo=1/0/N:10,11,12,7,8,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,12.1/rA:33O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0021114 0.4178235 0.3165297 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= 6555 NPrTT= 32193 LenC2= 6037 LenP2D= 19818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.18D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 159 159 159 159 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.570883891667 -522.532717620175 0.038166271492 -522.788386719493 -0.255669099317 -522.648490922729 0.139895796763 -522.911412651073 -0.262921728344 -522.942923658220 -0.031511007147 -522.943528553646 -0.000604895426 -522.943748984634 -0.000220430988 -522.943758524440 -0.000009539805 -522.943825666179 -0.000067141739 -522.943825792281 -0.000000126102 -522.943825810618 -0.000000018337 -522.943825844267 -0.000000033649 -522.943825861593 -0.000000017326 -522.943825861798 -0.000000000205 -522.943825861819 -0.000000000020 -522.943825861823 -0.000000000005 -522.943825862 17 5.201490577570e+02 -2.669838528216e+03 8.997089129531e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431066. IVT= 99568 IEndB= 99568 NGot= 402653184 MDV= 315387411 LenX= 315387411 LenY= 315360726 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= 13203 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341063. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.47D-15 1.00D-09 XBig12= 1.35D+02 6.33D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.47D-15 1.00D-09 XBig12= 3.72D+01 1.55D+00. 99 vectors produced by pass 2 Test12= 5.47D-15 1.00D-09 XBig12= 3.99D-02 1.95D-02. 99 vectors produced by pass 3 Test12= 5.47D-15 1.00D-09 XBig12= 6.08D-06 2.56D-04. 36 vectors produced by pass 4 Test12= 5.47D-15 1.00D-09 XBig12= 3.68D-10 1.82D-06. 3 vectors produced by pass 5 Test12= 5.47D-15 1.00D-09 XBig12= 1.88D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 435 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.484 1.893 124.902 -4.569 -0.697 97.392 187.599 16.011 206.022 -17.600 -10.611 164.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1321.900S Tue Jun 6 23:03:31 2017 -18.71462 -14.02091 -9.98575 -9.93777 -9.92153 -9.90222 -9.90113 -9.89448 -9.88992 -9.88896 -9.88711 -9.87913 -0.92899 -0.84370 -0.72723 -0.71295 -0.67339 -0.66300 -0.63335 -0.58494 -0.57126 -0.53055 -0.51746 -0.47926 -0.44120 -0.43502 -0.41242 -0.40638 -0.40418 -0.38051 -0.37605 -0.36756 -0.36050 -0.35034 -0.34773 -0.33808 -0.32789 -0.31679 -0.31358 -0.30313 -0.30204 -0.29763 -0.28990 -0.28790 -0.28546 -0.27564 -0.19273 -0.18536 -0.00946 0.06708 0.07603 0.08565 0.08795 0.09351 0.10008 0.10391 0.12629 0.12988 0.13884 0.14126 0.14733 0.14947 0.15406 0.15879 0.16683 0.17069 0.17182 0.17363 0.18045 0.18260 0.18988 0.19560 0.19909 0.20577 0.21968 0.22226 0.22973 0.23347 0.23912 0.24766 0.26367 0.26724 0.26961 0.27726 0.28493 0.29014 0.29952 0.31256 0.31820 0.32244 0.33479 0.33898 0.34654 0.35707 0.37128 0.38264 0.38847 0.41506 0.42484 0.43154 0.44664 0.45871 0.47606 0.48180 0.48350 0.50279 0.50844 0.52496 0.56649 0.59556 0.60982 0.68929 0.71651 0.74433 0.80085 0.81589 0.84982 0.85858 0.86449 0.87715 0.91202 0.92638 0.94437 0.95634 0.97429 0.98695 0.99874 1.02549 1.03696 1.05964 1.07134 1.08362 1.08609 1.09598 1.09842 1.11753 1.13731 1.14707 1.15746 1.17015 1.19907 1.20532 1.21352 1.21979 1.29904 1.32381 1.37278 1.49534 1.53199 1.70098 22.41526 22.48373 22.50938 22.57696 22.60173 22.62388 22.63716 22.64930 22.66429 22.68274 31.50870 41.57380 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 O N 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 -0.294400 -0.100949 -0.378022 -0.391439 -0.340850 -0.339574 -0.338613 -0.332945 0.212357 -0.696676 -0.691873 -0.795300 0.193565 0.251489 0.213110 0.224973 0.179278 0.231813 0.197693 0.200792 0.204547 0.187497 0.194705 0.194167 0.207778 0.215964 0.217363 0.212758 0.218587 0.213551 0.265723 0.229333 0.233597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.294400 -0.100949 0.067032 0.046644 0.070241 0.058912 0.053431 0.055927 0.212357 -0.055571 -0.046977 -0.066647 0.00000 -1.06032779e+00 -1.20876074e+00 6.61048623e-01 1.36484467e+02 1.89292132e+00 1.24901764e+02 -4.56907377e+00 -6.96644312e-01 9.73923186e+01 -6.7152 -0.0007 -0.0005 0.0002 3.1106 11.8599 27.0468 44.2762 62.3029 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4087 44.2608 62.0773 68.1608 75.4053 89.1968 105.5583 124.4095 147.2452 165.5770 226.9288 229.1943 230.7809 265.0309 293.1449 363.1057 386.8873 398.0810 446.8482 501.3445 572.3751 618.9246 731.7532 733.4239 746.9993 785.6512 790.5664 896.8529 899.6264 917.2171 922.7457 960.0516 1003.7809 1012.3835 1029.2928 1040.9490 1070.9597 1074.2171 1099.0971 1110.4925 1113.9321 1170.4415 1201.6211 1220.7058 1246.4983 1264.6433 1266.2878 1280.0765 1285.6732 1290.2029 1308.5897 1339.5892 1343.7738 1358.7951 1365.3505 1374.5032 1388.2180 1391.5594 1416.7333 1442.7077 1452.8048 1465.8603 1467.7470 1472.7329 1474.3261 1476.0809 1477.3034 1477.7068 1484.6534 1486.3533 1491.4389 1592.2769 2963.1924 2963.9176 2970.4676 2973.5743 2974.7994 2976.5138 2986.5381 2987.5927 2991.9236 3004.9154 3011.1044 3032.1860 3041.4804 3060.2250 3068.2028 3072.0325 3072.6543 3074.6783 3075.3617 3075.5781 3127.3222 3.4299 2.3318 2.0351 2.5586 2.1196 3.1961 2.3349 2.1366 1.3065 2.0843 1.9689 1.1810 1.2885 3.4942 2.7959 3.4902 2.3413 2.6693 3.1129 3.3963 3.3238 4.1159 1.0752 1.1109 3.0935 1.1976 1.2514 1.7625 1.7231 1.4264 1.2354 1.8967 2.6264 3.3354 1.6646 2.2886 2.4889 2.4787 1.6709 2.2761 2.3679 2.1726 2.1196 1.5178 1.7820 1.2844 1.2803 1.2810 1.0725 1.1006 1.3006 1.3913 1.4821 1.4354 1.3753 1.2170 1.2158 1.2135 2.3901 1.1437 1.0656 1.0715 1.0937 1.0722 1.0678 1.0485 1.0453 1.0595 1.0934 1.0779 1.1098 5.7182 1.0589 1.0589 1.0619 1.0380 1.0489 1.0474 1.0549 1.0474 1.0640 1.0985 1.0962 1.1000 1.0980 1.1014 1.1011 1.1002 1.1004 1.0978 1.1014 1.1004 1.0982 0.0014 0.0027 0.0046 0.0070 0.0071 0.0150 0.0153 0.0195 0.0167 0.0337 0.0597 0.0366 0.0404 0.1446 0.1416 0.2711 0.2065 0.2492 0.3662 0.5029 0.6416 0.9289 0.3392 0.3521 1.0170 0.4355 0.4608 0.8353 0.8217 0.7070 0.6197 1.0300 1.5592 2.0141 1.0390 1.4611 1.6819 1.6852 1.1892 1.6537 1.7312 1.7536 1.8031 1.3325 1.6313 1.2103 1.2095 1.2367 1.0445 1.0795 1.3122 1.4710 1.5768 1.5615 1.5105 1.3547 1.3805 1.3845 2.8265 1.4025 1.3252 1.3565 1.3882 1.3701 1.3675 1.3459 1.3441 1.3631 1.4200 1.4030 1.4545 8.5417 5.4782 5.4807 5.5207 5.4078 5.4687 5.4674 5.5436 5.5082 5.6117 5.8442 5.8559 5.9588 5.9842 6.0771 6.1073 6.1175 6.1213 6.1145 6.1372 6.1325 6.3280 0.3378 1.1163 1.5167 0.2106 1.0606 3.9439 0.6668 0.3478 0.0877 0.5471 0.5177 0.0720 0.2665 0.0837 4.3665 3.9196 2.7026 0.9788 11.4141 5.3928 6.0303 6.8887 7.8067 12.8245 0.8058 0.0660 0.4501 4.9345 13.5023 2.6090 3.6043 12.6760 2.0619 7.2058 5.9078 7.4679 0.2928 1.1943 12.5774 8.8729 15.4095 16.5183 12.6098 35.6832 16.8879 0.6488 0.3605 36.5913 1.7292 3.9877 20.3009 0.9142 1.7940 16.2794 6.2945 25.0629 10.2237 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