Gaussian 09 GINC-KIMIK2019 CBGUSER 000266219 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.16129999999987 0 1 AuxInfo=1/0/N:9,10,11,17,16,15,14,8,7,13,12,18,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:37O1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;;s2s7;s7;s7;s2;s4;s12;s12;s13;s14;s15s16;s1s5s13;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8554.inp" -scrdir="/scratch/" chk=000266219.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 000266219 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 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 8 11 4 12 6 18 35 36 37 8 9 10 19 20 21 22 23 24 25 26 27 28 29 30 13 14 15 18 16 31 17 32 17 33 34 1.2195 1.3256 1.4922 1.4849 1.2824 1.4347 1.429 1.4199 1.0287 1.0309 1.0333 1.5511 1.5319 1.5269 1.1233 1.1188 1.1129 1.0973 1.0943 1.0951 1.0963 1.1018 1.0953 1.1072 1.1043 1.0991 1.4109 1.4135 1.4034 1.4918 1.391 1.091 1.3934 1.0915 1.4025 1.0904 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 3 6 6 18 5 5 36 8 8 8 9 9 10 2 2 2 7 7 20 7 7 7 22 22 23 7 7 7 25 25 26 2 2 2 28 28 29 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 5 2 2 2 3 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 11 11 4 12 18 35 35 36 37 37 9 10 19 10 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 14 14 15 18 18 16 31 31 17 32 32 17 33 33 16 34 34 5 13 13 113.8525 123.4364 118.4777 119.1203 116.3894 119.1134 110.3776 118.9351 107.2874 110.249 105.1297 111.9248 112.4129 105.5257 111.0443 107.5977 107.9874 116.0875 108.0596 106.9067 108.7998 110.1667 106.3779 110.6659 112.0605 112.0438 107.2805 106.6067 107.9076 112.4398 112.4641 111.4508 106.1823 106.9944 106.9247 109.4941 112.0481 110.3903 107.1144 108.4969 109.1829 126.5398 114.0407 119.3747 119.83 122.1807 117.9486 120.0345 119.1358 120.8288 120.3966 119.4625 120.1405 120.4991 119.7975 119.7033 119.8642 120.1403 119.9947 119.644 125.8389 114.2519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 8 11 3 3 3 11 11 11 3 3 3 8 8 8 2 3 3 18 18 35 35 6 6 35 35 9 9 9 10 10 10 19 19 19 8 8 8 10 10 10 19 19 19 8 8 8 9 9 9 19 19 19 4 4 14 14 4 4 13 13 12 12 18 18 12 12 15 15 12 12 31 31 13 13 32 32 14 14 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 8 8 8 8 8 8 11 11 11 11 11 11 4 12 12 6 6 6 6 18 18 18 18 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 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 4 4 7 20 21 7 20 21 28 29 30 28 29 30 12 13 14 36 37 36 37 1 13 1 13 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 15 18 15 18 16 31 16 31 17 32 17 32 1 5 1 5 17 33 17 33 16 34 16 34 15 34 15 34 -165.5163 -9.0696 87.6922 -34.7917 -148.9393 -70.0131 167.503 53.3553 53.1398 -65.5573 172.5215 -151.4287 89.8742 -32.0469 -173.5257 -18.8397 163.6302 -99.8858 14.0787 117.2111 -128.8244 15.0513 -170.5212 154.8056 -30.767 78.5644 -159.342 -43.0886 -47.2189 74.8747 -168.8719 -164.6879 -42.5943 73.6591 171.245 51.5478 -69.9208 -62.2252 178.0776 56.609 55.7541 -63.9431 174.5883 70.9047 -48.9 -168.9613 -55.3552 -175.1599 64.7788 -173.098 67.0973 -52.964 -177.375 0.2585 0.0365 177.67 177.8175 -1.8295 0.0945 -179.5524 -0.265 179.4982 -177.9977 1.7655 -91.9507 94.025 85.7253 -88.299 0.0005 -179.9402 179.6413 -0.2993 0.3607 -179.9695 -179.4009 0.2689 -0.2282 -179.8986 179.7125 0.0422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9753 LenP2D= 31519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.12D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00224 0.00285 0.00327 0.00386 0.00457 0.00747 0.00912 0.01073 0.01514 0.01552 0.01769 0.01942 0.02040 0.02067 0.02096 0.02120 0.02132 0.02152 0.03185 0.03447 0.03888 0.03978 0.04756 0.04787 0.04869 0.05106 0.05273 0.05411 0.05476 0.05582 0.05650 0.07233 0.07425 0.09840 0.11369 0.13235 0.15085 0.15513 0.15784 0.15920 0.15952 0.15988 0.15999 0.16001 0.16003 0.16012 0.16020 0.16056 0.16093 0.16195 0.16248 0.16939 0.17503 0.18954 0.21339 0.21997 0.22120 0.22591 0.24123 0.24418 0.24594 0.25004 0.25023 0.25625 0.27395 0.28620 0.29012 0.29904 0.31218 0.31615 0.32312 0.32472 0.32941 0.33214 0.33420 0.33726 0.33783 0.33912 0.34019 0.34137 0.34221 0.34272 0.34588 0.34639 0.34713 0.34809 0.35019 0.36612 0.37692 0.38562 0.40278 0.40809 0.42018 0.42527 0.42951 0.43336 0.44909 0.45869 0.46035 0.48811 0.59910 0.69266 0.73570 0.85109 RFO step: Lambda=-2.83839709D-08. 1 2 3 0.00192568 0.00000165 0.00000000 0.00000327 0.00000316 0.00000316 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 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 2.39675 2.56435 2.78643 2.78379 2.49278 2.69955 2.68817 2.63056 1.93007 1.94721 1.94983 2.94971 2.92534 2.92062 2.10125 2.08682 2.09385 2.08891 2.09217 2.08870 2.09030 2.08687 2.08954 2.08696 2.09135 2.07955 2.70981 2.68790 2.67656 2.86162 2.66051 2.06902 2.66989 2.07179 2.67229 2.07023 2.06931 2.01166 2.12286 2.14495 1.98493 1.98563 2.13591 2.02151 2.10501 1.92123 1.91451 1.91339 1.97343 1.95315 1.82126 1.94544 1.87208 1.89050 2.01713 1.84172 1.89377 1.90251 1.91443 1.88964 1.92423 1.95003 1.94586 1.88052 1.87074 1.88944 1.93530 1.96491 1.92382 1.86296 1.87904 1.89469 1.91083 1.94347 1.89557 1.86772 1.92769 1.91875 2.21861 1.99122 2.07333 2.07755 2.16489 2.03904 2.11895 2.04801 2.11621 2.12221 2.07251 2.08831 2.09179 2.09196 2.09943 2.08238 2.09530 2.10547 2.12114 2.17509 1.98372 -3.02633 0.02526 1.71636 -0.38685 -2.40883 -1.33396 2.84601 0.82403 0.88399 -1.17783 2.99013 -2.35456 1.86680 -0.24842 3.14101 -0.13786 3.01127 -1.26336 0.84345 2.09477 -2.08160 0.10844 -3.11565 3.02340 -0.20069 1.32039 -2.89291 -0.82672 -0.89388 1.17600 -3.04099 -2.93429 -0.86441 1.20179 3.00570 0.91505 -1.20181 -1.05914 3.13340 1.01653 1.00756 -1.08309 3.08324 1.22775 -0.85807 -2.97639 -1.00157 -3.08739 1.07747 -3.05721 1.14016 -0.97816 3.13032 -0.07626 -0.01913 3.05748 -3.13544 0.00157 0.01301 -3.13317 0.01230 3.13479 -3.06895 0.05354 -1.38418 1.84287 1.69374 -1.36240 0.00055 3.14138 -3.13628 0.00454 0.00128 3.13452 -3.12104 0.01220 -0.00779 -3.14099 3.13457 0.00138 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00006 0.00004 -0.00005 0.00013 -0.00002 0.00001 0.00002 0.00003 0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00004 0.00000 -0.00012 -0.00012 0.00001 -0.00009 -0.00021 -0.00008 -0.00008 0.00006 0.00007 -0.00005 0.00003 -0.00002 -0.00002 0.00008 -0.00004 0.00000 0.00002 -0.00004 0.00004 0.00002 -0.00008 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00002 0.00007 0.00009 -0.00006 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00006 0.00009 -0.00003 -0.00003 -0.00061 -0.00065 -0.00063 -0.00060 -0.00065 -0.00062 0.00058 0.00060 0.00055 0.00057 0.00060 0.00055 0.00025 0.00059 0.00055 -0.00130 -0.00159 -0.00049 -0.00078 0.00051 0.00049 -0.00035 -0.00037 0.00004 0.00013 0.00009 0.00012 0.00022 0.00017 0.00008 0.00017 0.00013 0.00024 0.00021 0.00022 0.00021 0.00018 0.00019 0.00018 0.00015 0.00016 0.00019 0.00015 0.00017 0.00029 0.00025 0.00027 0.00029 0.00025 0.00027 0.00001 0.00003 0.00005 0.00007 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 0.00000 -0.00005 -0.00002 -0.00100 -0.00098 -0.00098 -0.00096 0.00002 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00005 0.00006 -0.00003 -0.00003 0.00003 0.00002 -0.00004 -0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00005 0.00005 0.00001 -0.00004 0.00015 -0.00005 0.00003 -0.00018 -0.00001 -0.00005 0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00006 -0.00003 -0.00001 0.00004 -0.00002 -0.00005 -0.00001 0.00002 -0.00002 0.00001 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0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00009 0.00006 -0.00009 -0.00013 0.00017 -0.00014 -0.00017 -0.00026 -0.00009 0.00001 0.00008 -0.00002 0.00004 0.00000 0.00000 0.00008 -0.00007 -0.00002 0.00005 -0.00005 0.00001 0.00002 -0.00008 0.00002 0.00001 0.00003 0.00006 -0.00002 -0.00003 0.00006 -0.00002 -0.00006 0.00001 -0.00004 -0.00002 0.00002 -0.00003 0.00007 0.00003 0.00000 -0.00002 0.00002 -0.00007 0.00006 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00008 -0.00019 -0.00035 -0.00095 -0.00099 -0.00094 -0.00078 -0.00082 -0.00077 0.00074 0.00074 0.00069 0.00056 0.00056 0.00051 0.00018 0.00170 0.00154 -0.00007 -0.00059 0.00014 -0.00038 0.00027 0.00005 0.00001 -0.00020 -0.00032 -0.00022 -0.00027 -0.00022 -0.00012 -0.00017 -0.00027 -0.00017 -0.00022 0.00060 0.00057 0.00057 0.00052 0.00048 0.00049 0.00053 0.00050 0.00050 0.00030 0.00018 0.00029 0.00043 0.00032 0.00043 0.00039 0.00028 0.00039 0.00015 0.00041 0.00032 0.00057 -0.00012 0.00001 -0.00026 -0.00013 -0.00019 -0.00004 -0.00042 -0.00027 -0.00275 -0.00253 -0.00250 -0.00228 0.00006 0.00006 -0.00008 -0.00007 -0.00002 0.00011 -0.00016 -0.00004 0.00008 -0.00004 0.00008 -0.00005 2.39679 2.56434 2.78650 2.78384 2.49282 2.69955 2.68836 2.63052 1.93005 1.94727 1.94988 2.94970 2.92536 2.92064 2.10124 2.08682 2.09382 2.08890 2.09216 2.08868 2.09029 2.08687 2.08953 2.08696 2.09134 2.07954 2.70979 2.68795 2.67655 2.86161 2.66050 2.06902 2.66988 2.07179 2.67231 2.07024 2.06931 2.01167 2.12283 2.14495 1.98502 1.98569 2.13582 2.02138 2.10519 1.92109 1.91434 1.91313 1.97334 1.95316 1.82134 1.94542 1.87213 1.89050 2.01713 1.84180 1.89370 1.90250 1.91448 1.88959 1.92424 1.95004 1.94578 1.88054 1.87074 1.88947 1.93537 1.96489 1.92379 1.86302 1.87902 1.89464 1.91083 1.94343 1.89555 1.86774 1.92765 1.91882 2.21864 1.99121 2.07331 2.07757 2.16482 2.03909 2.11896 2.04799 2.11622 2.12221 2.07250 2.08832 2.09179 2.09196 2.09944 2.08238 2.09530 2.10547 2.12113 2.17501 1.98379 -3.02652 0.02490 1.71541 -0.38784 -2.40977 -1.33474 2.84519 0.82326 0.88473 -1.17709 2.99082 -2.35400 1.86736 -0.24791 3.14120 -0.13616 3.01281 -1.26343 0.84286 2.09491 -2.08199 0.10871 -3.11559 3.02341 -0.20089 1.32008 -2.89313 -0.82698 -0.89410 1.17588 -3.04116 -2.93455 -0.86458 1.20157 3.00630 0.91562 -1.20124 -1.05862 3.13388 1.01702 1.00809 -1.08259 3.08374 1.22804 -0.85789 -2.97610 -1.00114 -3.08707 1.07790 -3.05682 1.14044 -0.97777 3.13047 -0.07586 -0.01881 3.05805 -3.13556 0.00158 0.01275 -3.13330 0.01212 3.13475 -3.06937 0.05327 -1.38693 1.84034 1.69124 -1.36468 0.00061 3.14144 -3.13635 0.00448 0.00126 3.13463 -3.12120 0.01216 -0.00771 -3.14102 3.13465 0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.007953 0.001925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.825017e-08 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 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 8 11 4 12 6 18 35 36 37 8 9 10 19 20 21 22 23 24 25 26 27 28 29 30 13 14 15 18 16 31 17 32 17 33 34 1.2683 1.357 1.4745 1.4731 1.3191 1.4285 1.4225 1.392 1.0213 1.0304 1.0318 1.5609 1.548 1.5455 1.1119 1.1043 1.108 1.1054 1.1071 1.1053 1.1061 1.1043 1.1057 1.1044 1.1067 1.1005 1.434 1.4224 1.4164 1.5143 1.4079 1.0949 1.4128 1.0963 1.4141 1.0955 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 3 6 6 18 5 5 36 8 8 8 9 9 10 2 2 2 7 7 20 7 7 7 22 22 23 7 7 7 25 25 26 2 2 2 28 28 29 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 5 2 2 2 3 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 11 11 4 12 18 35 35 36 37 37 9 10 19 10 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 14 14 15 18 18 16 31 31 17 32 32 17 33 33 16 34 34 5 13 13 115.2597 121.631 122.8964 113.7283 113.7683 122.3785 115.824 120.6082 110.0785 109.6936 109.629 113.0691 111.9072 104.3506 111.4658 107.2626 108.3175 115.573 105.5227 108.5048 109.006 109.6888 108.2684 110.2504 111.7284 111.4894 107.7459 107.1853 108.2567 110.8848 112.5812 110.2268 106.7397 107.6609 108.558 109.4824 111.3527 108.6084 107.0127 110.4483 109.936 127.1172 114.0883 118.7931 119.0347 124.0389 116.8281 121.4071 117.3426 121.2498 121.594 118.7458 119.6512 119.851 119.8603 120.2887 119.3115 120.052 120.6347 121.5325 124.6237 113.6587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 8 11 3 3 3 11 11 11 3 3 3 8 8 8 2 3 3 18 18 35 35 6 6 35 35 9 9 9 10 10 10 19 19 19 8 8 8 10 10 10 19 19 19 8 8 8 9 9 9 19 19 19 4 4 14 14 4 4 13 13 12 12 18 18 12 12 15 15 12 12 31 31 13 13 32 32 14 14 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 8 8 8 8 8 8 11 11 11 11 11 11 4 12 12 6 6 6 6 18 18 18 18 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 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 4 4 7 20 21 7 20 21 28 29 30 28 29 30 12 13 14 36 37 36 37 1 13 1 13 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 15 18 15 18 16 31 16 31 17 32 17 32 1 5 1 5 17 33 17 33 16 34 16 34 15 34 15 -173.3961 1.447 98.3403 -22.165 -138.016 -76.4303 163.0645 47.2134 50.649 -67.4848 171.322 -134.9066 106.9597 -14.2336 179.9668 -7.8986 172.5332 -72.3854 48.3261 120.0214 -119.267 6.2134 -178.5134 173.2278 -11.4989 75.6531 -165.7515 -47.3673 -51.2156 67.3798 -174.236 -168.1222 -49.5268 68.8575 172.2139 52.4285 -68.8586 -60.6843 179.5303 58.2432 57.729 -62.0563 176.6565 70.3447 -49.1639 -170.5349 -57.3859 -176.8945 61.7346 -175.1652 65.3262 -56.0447 179.3539 -4.3695 -1.096 175.1806 -179.6477 0.0898 0.7452 -179.5173 0.7049 179.6103 -175.8379 3.0676 -79.3077 105.5885 97.0442 -78.0595 0.0317 179.9876 -179.6955 0.2603 0.0733 179.5948 -178.8224 0.699 -0.4466 -179.9652 179.5977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.16129999999987 AuxInfo=1/0/N:9,10,11,17,16,15,14,8,7,13,12,18,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:37O1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;;s2s7;s7;s7;s2;s4;s12;s12;s13;s14;s15s16;s1s5s13;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.256561 0.000000 3.255369 1.325607 0.000000 3.671588 2.248650 1.282424 0.000000 2.283845 4.099690 3.107379 3.724522 0.000000 2.741452 4.377821 3.732949 4.663632 1.429036 0.000000 4.334754 2.582214 3.258843 4.305324 4.879678 4.487020 0.000000 4.332773 1.492165 2.362955 3.549166 4.176390 3.945340 1.551053 0.000000 5.690393 3.283978 4.248249 5.092362 6.336665 6.007206 1.531928 2.554798 0.000000 3.307578 2.999935 3.114616 3.914279 4.516744 4.343862 1.526919 2.557975 2.521547 0.000000 5.451374 1.484917 2.476177 2.776706 5.505661 5.858499 3.272412 2.558230 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H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13243 0.85924 0.96862 0.85019 1.08201 1.09937 1.23219 0.35509 0.28157 0.37346 1.15932 0.83096 0.84120 0.68522 0.90676 1.00916 1.11518 0.01856 0.17761 0.30174 1.15986 0.83011 0.90084 0.81366 0.88050 1.05556 0.93736 -0.02265 0.22746 0.21319 1.15973 0.83022 0.88083 0.83788 0.90318 1.05756 0.94789 0.06201 0.24143 0.22985 1.15934 0.83100 0.84182 0.72011 1.08015 0.98434 0.97986 0.37446 0.21854 0.15904 1.15951 0.83087 0.85887 0.79461 0.95236 0.96008 1.09797 0.26091 0.22491 0.38210 1.17434 0.81420 0.72807 0.52244 0.86927 0.87238 0.86967 0.02532 0.08544 0.04811 1.17437 0.81412 0.73422 0.64648 0.88389 0.83771 0.89316 0.15829 0.13511 0.14462 1.17423 0.81430 0.72677 0.68585 0.89370 0.91669 0.91168 0.16840 0.21570 0.20981 1.17419 0.81429 0.72183 0.71044 0.91353 0.91730 0.89947 0.15653 0.21617 0.19264 1.17423 0.81440 0.73587 0.69026 0.92942 0.86067 0.90335 0.20201 0.16471 0.16889 1.17439 0.81384 0.76516 0.38389 0.84775 0.91645 0.81789 0.06202 0.02910 0.16830 1.17425 0.81389 0.75329 0.37926 0.92236 0.89375 0.82721 -0.05684 -0.12720 0.18479 1.17436 0.81400 0.75493 0.53686 0.92679 0.91800 0.78075 0.04186 0.19097 0.22385 1.17437 0.81401 0.75544 0.53236 0.91293 0.92888 0.78265 0.02415 0.19851 0.22892 1.17439 0.81413 0.75649 0.51555 0.93087 0.91187 0.77926 0.03745 0.06477 0.22501 1.17437 0.81414 0.75503 0.51074 0.94275 0.89917 0.78388 0.15382 0.00656 0.20659 1.17449 0.81375 0.79343 0.27379 0.79719 0.86272 0.84545 0.16218 0.13313 0.04913 0.51044 0.29531 0.50649 0.23760 0.51259 0.28139 0.51394 0.26129 0.51669 0.27227 0.51774 0.25728 0.51361 0.27987 0.50823 0.21337 0.51463 0.27153 0.50520 0.23724 0.50878 0.25173 0.51198 0.26004 0.51385 0.23361 0.51665 0.23267 0.51844 0.24988 0.51885 0.24630 0.49128 0.18498 0.50247 0.20444 0.49611 0.20526 1.9157 1.3398 1.1820 2.6196 -88.6875 -103.5593 -110.8719 0.0891 -0.9378 -5.7203 12.3520 -2.5197 -9.8323 0.0891 -0.9378 -5.7203 -25.8959 26.1944 -69.5525 1.1219 18.2540 -23.4380 -2.2929 7.1655 -7.2031 12.7464 -4241.8010 -1363.8926 -831.9586 176.3680 81.8276 159.4097 118.2196 -38.6983 237.1957 -934.8051 -918.7545 -339.2033 44.3277 2.3697 71.0061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.16129999999987 AuxInfo=1/0/N:9,10,11,17,16,15,14,8,7,13,12,18,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:37O1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;;s2s7;s7;s7;s2;s4;s12;s12;s13;s14;s15s16;s1s5s13;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.095860 0.000000 3.088731 1.356993 0.000000 3.658713 2.241011 1.319121 0.000000 2.322291 4.402102 3.315646 3.929949 0.000000 2.822380 4.892348 4.091014 4.991779 1.422517 0.000000 4.446489 2.568597 3.380592 4.454631 5.384819 5.277365 0.000000 4.247993 1.474516 2.392340 3.573704 4.550969 4.595305 1.560920 0.000000 5.817327 3.274305 4.368786 5.208013 6.829892 6.803471 1.548021 2.593546 0.000000 3.496814 3.021798 3.304643 4.198969 5.036289 5.064897 1.545524 2.573966 2.556573 0.000000 5.347203 1.473121 2.471491 2.660970 5.727330 6.330778 3.374637 2.589161 3.420087 3.896738 0.000000 3.356808 3.529713 2.302127 1.428540 3.481518 4.779729 5.516186 4.691291 6.436362 5.001225 4.089298 0.000000 2.466624 4.186087 2.830872 2.563065 2.433654 3.784756 5.752005 5.011497 6.918132 5.087441 5.096434 1.433970 0.000000 4.626618 4.630331 3.564760 2.392179 4.704870 6.072122 6.749889 5.931494 7.505348 6.216780 4.833101 1.422377 2.458498 0.000000 3.357259 5.592417 4.237958 3.814868 3.148346 4.480530 7.121525 6.415897 8.300017 6.353811 6.434067 2.456394 1.416374 2.806590 0.000000 5.151901 5.932973 4.762166 3.712325 5.109889 6.523116 7.943008 7.154040 8.789922 7.282578 6.231263 2.468278 2.847293 1.407882 2.439682 0.000000 4.636192 6.341703 5.037324 4.274289 4.470525 5.842405 8.110826 7.366783 9.148750 7.348514 6.926661 2.853003 2.469615 2.442087 1.412844 1.414116 0.000000 1.268308 3.953933 2.727890 3.147110 1.392033 2.466199 4.946469 4.336377 6.307676 4.282882 5.184065 2.603914 1.514304 3.879050 2.497041 4.356873 3.818858 0.000000 4.788151 3.442313 4.160204 5.347182 5.584392 5.186916 1.111931 2.129139 2.157395 2.169155 4.359470 6.311838 6.360165 7.617266 7.691089 8.751114 8.789503 5.346469 0.000000 3.673135 2.065239 2.395400 3.706127 3.666067 3.546670 2.186016 1.104299 3.519595 2.868899 3.433033 4.559423 4.584734 5.903090 5.931559 6.996281 7.013356 3.686333 2.369290 0.000000 5.295460 2.106886 3.211290 4.292820 5.313964 5.272481 2.197626 1.108016 2.749506 3.525000 2.786685 5.487551 5.897097 6.649329 7.293498 7.911025 8.196691 5.277962 2.514237 1.792843 0.000000 6.282659 4.282115 5.262978 6.088159 7.522301 7.398542 2.191540 3.542911 1.105402 2.813299 4.447644 7.240036 7.635592 8.311201 8.977382 9.551487 9.856866 6.943726 2.477377 4.338943 3.749547 0.000000 6.592205 3.616105 4.860206 5.732095 7.311936 7.218206 2.211577 2.814496 1.107129 3.528856 3.622448 7.032553 7.562704 8.087490 8.970643 9.412192 9.812656 6.955239 2.529040 3.758269 2.512447 1.787088 0.000000 5.913942 3.095206 4.182635 4.767982 7.011046 7.201453 2.207178 2.937968 1.105294 2.812869 2.845904 6.046469 6.717366 6.965456 8.079039 8.282960 8.783579 6.339221 3.094711 3.962642 3.173208 1.779207 1.792797 0.000000 3.604139 2.821175 3.032213 3.617450 5.248143 5.559493 2.197968 2.918935 2.796486 1.106137 3.411008 4.458830 4.773985 5.527579 6.024620 6.633023 6.854264 4.288633 3.097954 3.387815 3.874835 3.147589 3.819666 2.598677 0.000000 2.492506 3.188703 3.060611 4.023992 4.096540 4.083780 2.217868 2.778188 3.532765 1.104323 4.341350 4.566001 4.370761 5.871866 5.574513 6.808049 6.687483 3.369752 2.575513 2.643792 3.830109 3.844521 4.398356 3.824801 1.773902 0.000000 4.156830 4.090780 4.398423 5.233422 5.889779 5.785157 2.189289 3.526922 2.820968 1.105736 4.840514 5.969469 5.981093 7.143479 7.166260 8.152929 8.169845 5.118163 2.480586 3.810897 4.362831 2.626213 3.838162 3.177339 1.785588 1.794280 0.000000 5.768993 2.115396 2.722470 2.539425 5.835629 6.593831 4.391137 3.379124 4.504961 4.867477 1.104371 3.877656 5.035390 4.395580 6.279071 5.786544 6.607610 5.374820 5.327358 4.042683 3.470766 5.544086 4.611494 3.923548 4.341918 5.172282 5.856880 0.000000 5.402103 2.140574 2.860370 2.763252 6.163801 6.842580 3.607034 3.241237 3.469411 3.785044 1.106693 4.113176 5.191987 4.716807 6.471569 6.100961 6.868834 5.389276 4.692708 4.102884 3.628991 4.341092 3.902601 2.629520 3.036072 4.341984 4.614565 1.777525 0.000000 6.129172 2.101346 3.352021 3.732179 6.464023 6.890931 3.309162 2.647373 2.995935 4.188933 1.100451 5.158065 6.098200 5.920731 7.461491 7.319070 8.001742 6.037901 4.186705 3.641506 2.451019 4.047366 2.897933 2.510420 3.873531 4.787092 5.023931 1.811020 1.807283 0.000000 5.425700 4.646398 3.835440 2.530138 5.567186 6.887604 6.885770 6.062485 7.433516 6.473054 4.507504 2.156967 3.436933 1.094877 3.901152 2.186370 3.443469 4.753926 7.835392 6.215307 6.676199 8.268886 7.957040 6.771827 5.682314 6.305587 7.402223 3.939272 4.313971 5.562935 0.000000 3.397010 6.275367 4.927497 4.719184 3.072132 4.220663 7.545930 6.910745 8.831131 6.724988 7.259676 3.445809 2.168337 3.902851 1.096346 3.433191 2.175019 2.656566 7.987991 6.291851 7.809043 9.447393 9.516864 8.717927 6.535673 5.825899 7.458739 7.180972 7.333445 8.245541 4.997369 0.000000 6.222384 6.801350 5.709495 4.564275 6.182122 7.599672 8.880974 8.091055 9.632245 8.229386 6.928917 3.455975 3.942778 2.172128 3.436569 1.095521 2.182335 5.451911 9.732651 7.998184 8.805406 10.396715 10.240637 9.046565 7.509208 7.816248 9.083385 6.391933 6.737444 8.005864 2.521359 4.343765 0.000000 5.447645 7.428215 6.114201 5.368878 5.221256 6.534333 9.144717 8.422208 10.208340 8.330286 8.019305 3.948001 3.456646 3.438613 2.178248 2.185620 1.095032 4.674244 9.791074 8.022083 9.257440 10.890560 10.888100 9.850741 7.852981 7.625100 9.107289 7.680896 7.945896 9.095243 4.357707 2.503636 2.524640 0.000000 3.234374 4.627952 3.539956 3.987173 1.021350 2.081464 5.972209 4.923890 7.350610 5.780437 5.843422 3.470820 2.579939 4.536973 3.147549 4.884291 4.300800 2.104453 6.217124 4.077945 5.552300 8.136294 7.736391 7.477645 5.915618 4.925234 6.707175 5.766751 6.373440 6.589196 5.372521 3.172846 5.901249 5.024015 0.000000 2.932740 5.721009 4.871774 5.707052 2.022809 1.030420 5.868624 5.393102 7.413926 5.462870 7.165308 5.348537 4.182202 6.595380 4.652986 6.896626 6.050044 2.826508 5.712366 4.366781 6.132218 7.899009 7.906595 7.835817 5.989853 4.405979 6.041919 7.475458 7.584460 7.748916 7.486548 4.171431 7.967821 6.624828 2.757859 0.000000 2.708868 4.308789 3.729585 4.815917 2.019262 1.031805 4.346791 3.784047 5.882370 4.233128 5.779281 4.878251 4.081985 6.258420 5.009290 6.892471 6.361800 2.671276 4.178465 2.724855 4.471287 6.441957 6.288320 6.361994 4.850555 3.309000 4.928366 6.185005 6.294475 6.238949 6.973250 4.886478 7.981103 7.148681 2.751181 1.685437 0.000000 0.6309721 0.2690191 0.2139647 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9669 LenP2D= 31136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.42D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -816.122005492712 -815.920029689316 0.201975803396 -816.324076759889 -0.404047070573 -816.360121346974 -0.036044587085 -816.473916739245 -0.113795392271 -816.499829547811 -0.025912808565 -816.502263702246 -0.002434154435 -816.502904645264 -0.000640943019 -816.503036615282 -0.000131970018 -816.503042911897 -0.000006296615 -816.503254788804 -0.000211876908 -816.503255030319 -0.000000241515 -816.503255092219 -0.000000061899 -816.503255246914 -0.000000154695 -816.503255270071 -0.000000023158 -816.503255273892 -0.000000003821 -816.503255274003 -0.000000000111 -816.503255274040 -0.000000000037 -816.503255274020 0.000000000020 -816.503255274 19 8.131669133631e+02 -4.637734486075e+03 1.640713155950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.53695154e-01 5.27117238e-01 4.65042547e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 7 7 7 7 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 0.023597291 -0.048795227 -0.044406447 0.033135626 -0.001696830 -0.007741467 -0.017133643 -0.031497473 0.023269676 -0.009409687 0.030331321 -0.016981005 0.001257462 0.013698767 -0.003219024 -0.001372733 -0.014573975 0.002453677 0.005220021 -0.002630420 0.004922140 -0.003272458 0.000970542 0.016418107 0.004666255 -0.002629847 -0.003657565 -0.008961544 -0.006048291 0.001272194 -0.008835075 0.009651452 0.001311554 0.014305357 0.007408410 -0.004737298 0.003473618 -0.002995851 0.004068074 0.005753091 0.003136940 -0.002011401 -0.000009783 -0.007979730 0.003570229 -0.009773618 0.007147242 -0.003001499 -0.011717840 0.001129786 -0.002021693 -0.017352361 0.033704862 0.055579267 -0.002471846 0.006461552 -0.002163034 -0.000335490 0.007358725 -0.007166007 -0.001485496 -0.001812918 -0.002858427 0.002358800 -0.004263662 -0.003121562 0.005480697 0.003037843 0.005498725 -0.002252363 0.004105089 -0.003524900 -0.000741133 0.005635551 -0.003445576 -0.000434963 -0.000672891 0.000089444 0.004450628 -0.004453992 -0.003343375 -0.000613058 -0.002838317 -0.000098775 -0.001069504 -0.001263711 -0.001494915 0.000488207 -0.003302415 0.002460721 0.002961889 0.000879845 -0.000246763 -0.000402177 -0.002542636 0.000983609 -0.002204164 0.002700125 -0.001126956 -0.004728641 -0.001098672 -0.000282941 -0.004766261 -0.001214764 -0.006230972 -0.000177598 -0.001172935 0.006063878 0.002372494 0.006126503 -0.005079694 0.055579267 0.012086340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -816.518709781293 -816.518739083024 -0.000029301730 -816.518738492333 0.000000590691 -816.518800972841 -0.000062480508 -816.518799124289 0.000001848552 -816.518801466752 -0.000002342462 -816.518801435444 0.000000031308 -816.518801480507 -0.000000045063 -816.518801482240 -0.000000001733 -816.518801482476 -0.000000000236 -816.518801482525 -0.000000000048 -816.518801482521 0.000000000004 -816.518801483 12 8.125550892011e+02 -4.589188772715e+03 1.616931054174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.728299 -14.067159 -14.062125 -14.042627 -14.017227 -14.012969 -9.997790 -9.939919 -9.939860 -9.931346 -9.917054 -9.910265 -9.909972 -9.907155 -9.905400 -9.902443 -9.887884 -9.869945 -0.980605 -0.947975 -0.883862 -0.850887 -0.778392 -0.735543 -0.729671 -0.699245 -0.679018 -0.666509 -0.636268 -0.610443 -0.579851 -0.553183 -0.538985 -0.522727 -0.497409 -0.486787 -0.463713 -0.457595 -0.445820 -0.444021 -0.427058 -0.414924 -0.404587 -0.392196 -0.389910 -0.380725 -0.378623 -0.363276 -0.357963 -0.349281 -0.341853 -0.331958 -0.324399 -0.319374 -0.317046 -0.314404 -0.303789 -0.298077 -0.290270 -0.284626 -0.247316 -0.231829 -0.223579 -0.208092 -0.198437 -0.190427 -0.181937 -0.078649 -0.039652 -0.018987 -0.005073 0.043024 0.069696 0.078411 0.087017 0.091206 0.099183 0.103016 0.106302 0.110703 0.118693 0.126305 0.131779 0.137437 0.139929 0.144745 0.147685 0.155884 0.159413 0.161024 0.173710 0.179740 0.183425 0.191245 0.199741 0.202408 0.208346 0.219994 0.222586 0.232733 0.237155 0.248500 0.253193 0.260153 0.265409 0.276350 0.279236 0.285207 0.285372 0.290955 0.297906 0.307628 0.329622 0.334078 0.338785 0.340282 0.350023 0.354588 0.361563 0.362797 0.372108 0.382152 0.389507 0.393218 0.396016 0.406735 0.409049 0.413902 0.423159 0.430128 0.436645 0.448315 0.452341 0.463301 0.469484 0.475883 0.485217 0.493245 0.503209 0.514567 0.526446 0.532740 0.549594 0.558039 0.582615 0.591317 0.606409 0.622432 0.634427 0.645823 0.673911 0.682442 0.694385 0.704969 0.706815 0.716841 0.740738 0.786619 0.800249 0.845020 0.851498 0.864165 0.874890 0.883805 0.898904 0.903559 0.922627 0.924576 0.949012 0.951150 0.980409 1.001638 1.014288 1.023273 1.038419 1.052657 1.067324 1.093325 1.097522 1.118727 1.126868 1.136433 1.142567 1.150512 1.180294 1.189388 1.207965 1.223983 1.249364 1.259348 1.276558 1.316625 1.341935 1.361042 1.409468 1.427245 1.487023 1.528662 1.560855 1.741023 22.308677 22.476166 22.529321 22.540219 22.580462 22.600130 22.616640 22.639766 22.666773 22.669211 22.684118 22.781716 31.365911 31.409234 31.462156 31.517308 31.589362 41.580691 29.117404 22.046810 22.046606 22.047016 22.050374 22.045073 15.955767 15.954753 15.957959 15.957182 15.953432 15.960043 15.954972 15.955862 15.955952 15.954327 15.957124 15.956776 2.072333 2.316322 2.311382 1.964955 1.580464 1.894556 1.476569 1.694186 1.711163 1.516179 1.681899 1.350262 1.677972 1.602663 1.538873 1.524593 1.430026 1.391690 1.567932 1.319528 1.185605 1.528906 1.245721 1.405295 1.268531 1.318025 1.075520 1.080929 1.249645 1.195042 1.282975 2.024850 1.495981 1.105137 1.242132 1.266698 1.599384 1.545265 1.589329 1.261641 1.263952 1.199650 1.353275 1.320002 1.905443 1.830601 2.265817 1.995486 1.725727 1.945489 1.479588 2.165578 1.830921 1.254344 1.348282 1.703166 1.388528 1.258330 1.642240 1.525542 1.127273 1.429086 1.257364 1.204770 1.198959 1.357877 1.454001 1.270880 1.454696 1.264197 1.333149 1.399285 1.313675 1.195093 1.279240 1.756822 1.201822 1.612326 1.598761 1.282737 1.244280 1.513616 1.838244 1.638058 1.487849 1.434637 1.350051 1.687819 1.634028 1.749660 1.283553 1.378209 1.512230 1.565783 1.683206 1.326570 1.502602 1.743277 2.122862 1.830056 1.583644 1.991934 1.646968 2.163712 2.294755 2.115928 1.648458 2.306965 1.756350 1.922602 1.944733 2.414021 2.199363 2.345682 2.453045 2.277259 2.232962 2.256025 2.486938 1.915911 2.137450 1.997501 2.442469 1.726566 1.867201 2.342323 1.881136 2.035168 1.869553 3.150990 2.160955 2.030747 2.147346 2.437226 2.345930 2.347018 2.404767 2.295659 2.407409 2.314926 2.408187 2.621728 2.851855 2.792370 2.882578 2.854745 2.746245 2.896396 3.075299 2.884153 2.904368 2.952681 3.003407 2.919556 2.972276 2.933929 2.657214 2.849603 2.851429 2.671689 2.654928 2.701276 2.651847 2.675359 2.948135 2.776146 2.826211 2.785319 2.887618 2.921167 2.786571 2.727451 2.763044 2.820255 3.475347 3.276266 3.234798 3.150333 3.233079 3.796591 4.125026 5.191767 57.411441 57.414355 57.409502 57.395130 57.405362 57.400577 57.398566 57.395939 57.390065 57.379372 57.395283 57.382160 80.106322 80.092407 80.053239 80.060386 80.047335 105.843997 8.125550892011D+02 PT6531.600S Sun Mar 4 06:50:49 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N N N N 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 -0.234167 -0.045717 0.004125 -0.150578 -0.348654 -0.522193 -0.009242 -0.421968 -0.717120 -0.716395 -0.643816 0.021208 0.235233 -0.362385 -0.352217 -0.209786 -0.247035 0.094743 0.194242 0.255914 0.206021 0.224771 0.211045 0.224986 0.206512 0.278403 0.213844 0.257558 0.239493 0.227974 0.252541 0.250680 0.231675 0.234845 0.323742 0.293090 0.298630 0.00000 -14.01297 -9.99779 -9.93992 -9.93986 -9.93135 -9.91705 -9.91026 -9.90997 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13252 0.85918 0.97181 0.86494 1.06115 1.09857 1.21662 0.34817 0.32061 0.38756 1.15928 0.83103 0.83725 0.67264 0.90678 1.00408 1.12505 0.03378 0.16265 0.32287 1.16006 0.82993 0.91332 0.86426 0.85570 1.04120 0.91149 -0.01490 0.20719 0.23420 1.15984 0.83009 0.88934 0.84775 0.90749 1.03463 0.93696 0.06365 0.22137 0.26006 1.15923 0.83116 0.83251 0.69192 1.11892 0.99981 0.95778 0.39671 0.24509 0.12944 1.15944 0.83101 0.85211 0.77276 0.92409 0.90035 1.20124 0.16724 0.15847 0.53746 1.17437 0.81420 0.72796 0.53499 0.86325 0.86827 0.86667 0.03430 0.07302 0.05441 1.17436 0.81415 0.73726 0.62657 0.88496 0.85147 0.88783 0.13754 0.14307 0.14051 1.17426 0.81434 0.72512 0.69671 0.88936 0.90829 0.90474 0.17522 0.21388 0.20508 1.17424 0.81433 0.72230 0.71275 0.90770 0.90849 0.89436 0.15694 0.20787 0.19323 1.17424 0.81439 0.73800 0.68441 0.94159 0.82689 0.92445 0.20146 0.13161 0.19380 1.17441 0.81387 0.76511 0.39771 0.85096 0.90325 0.81571 0.04889 0.04315 0.15947 1.17430 0.81392 0.75024 0.41894 0.91211 0.87668 0.82647 -0.06812 -0.10245 0.19058 1.17439 0.81403 0.75438 0.54823 0.92074 0.90348 0.78763 0.03902 0.18813 0.22555 1.17441 0.81404 0.75480 0.54202 0.90690 0.91164 0.78828 0.01094 0.19673 0.23900 1.17442 0.81415 0.75611 0.52759 0.92230 0.89762 0.78502 0.03876 0.07854 0.21927 1.17440 0.81417 0.75448 0.52187 0.93587 0.88357 0.78791 0.15014 0.02577 0.19862 1.17455 0.81379 0.79285 0.27601 0.78203 0.84897 0.84372 0.16431 0.13730 0.04384 0.51506 0.29067 0.51292 0.25784 0.51397 0.27546 0.51043 0.26709 0.51158 0.28374 0.51284 0.26398 0.50913 0.28402 0.50618 0.22333 0.51090 0.28553 0.50562 0.23602 0.50655 0.24465 0.51239 0.26525 0.51254 0.24162 0.51520 0.24043 0.51584 0.25530 0.51556 0.25404 0.49104 0.17866 0.49821 0.19965 0.49797 0.20512 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N N N N 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 -0.261133 -0.055411 -0.002472 -0.151189 -0.362562 -0.504164 -0.011431 -0.397718 -0.707009 -0.692214 -0.630853 0.027464 0.207312 -0.355582 -0.338766 -0.213782 -0.246786 0.122618 0.194271 0.229243 0.210567 0.222483 0.204683 0.223175 0.206850 0.270493 0.203563 0.258364 0.248801 0.222365 0.245844 0.244364 0.228867 0.230393 0.330304 0.302145 0.296903 0.00000 8.17919923e-01 6.05942483e-01 5.71008184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0789 1.5402 1.4514 2.9666 -86.8501 -104.6629 -111.2688 0.3197 0.0222 -5.3393 14.0772 -3.7356 -10.3415 0.3197 0.0222 -5.3393 -23.7089 25.5689 -86.3160 0.1160 12.8427 -16.7292 3.3275 16.0176 -13.6686 11.2498 -4444.3201 -1414.6288 -1005.4143 171.0356 155.9393 181.9266 165.9823 83.7343 327.4599 -979.4722 -945.1965 -388.8304 44.5275 41.8939 52.1339 0 -816.5188015 3.957E-9 1.117E-5 10.4660248,-2.7773472,-7.6886776,0.2376534,0.0165181,-3.9696605 C01 [X(C12H19N5O1)] 0.8179199 0.6059425 0.5710082 @ -0.000032652 0.000015043 0.000014544 0.000018049 -0.000007456 0.000019273 0.000010763 0.000013521 -0.000024830 -0.000020594 -0.000012535 0.000012249 -0.000009632 0.000011048 0.000010292 -0.000017043 0.000023778 -0.000006899 0.000014557 -0.000010724 0.000005402 0.000011190 0.000001024 -0.000009308 -0.000002370 0.000004094 -0.000002213 -0.000010238 0.000012335 -0.000008367 0.000001291 -0.000007872 0.000002147 0.000002217 -0.000009920 0.000005027 -0.000021411 0.000021896 -0.000001663 -0.000010191 0.000013809 0.000007766 0.000000327 0.000001599 -0.000003684 0.000002014 0.000014686 0.000003327 -0.000006508 0.000001358 0.000004842 0.000050400 -0.000029182 -0.000023570 -0.000000298 -0.000001209 -0.000008240 0.000001493 -0.000007221 -0.000000255 -0.000003581 -0.000008538 0.000001223 -0.000004833 -0.000006413 -0.000008058 0.000001015 -0.000005661 -0.000000914 0.000000277 -0.000003991 0.000000498 -0.000001317 -0.000003400 -0.000005435 0.000001077 -0.000005674 -0.000005485 -0.000007137 -0.000002704 -0.000004887 0.000008274 0.000001985 0.000006651 -0.000004783 -0.000001107 0.000001844 0.000002000 -0.000003706 0.000005386 0.000004276 0.000004354 0.000007481 -0.000000064 0.000003086 0.000001922 -0.000000559 0.000008208 0.000007461 -0.000001740 0.000009337 0.000005327 0.000016157 -0.000008541 0.000000893 0.000006781 -0.000010345 -0.000013502 0.000002793 -0.000014963 0.000003754 230.16129999999987 AuxInfo=1/0/N:9,10,11,17,16,15,14,8,7,13,12,18,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:37O1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;;s2s7;s7;s7;s2;s4;s12;s12;s13;s14;s15s16;s1s5s13;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000266219 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H19N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.16129999999987 0 1 AuxInfo=1/0/N:9,10,11,17,16,15,14,8,7,13,12,18,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:37O1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;;s2s7;s7;s7;s2;s4;s12;s12;s13;s14;s15s16;s1s5s13;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9620.inp" -scrdir="/scratch/" chk=000266219-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 000266219 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 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000071 0.110947 0.028290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.751646e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.1838611141 218 508 218 67 67 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.16129999999987 AuxInfo=1/0/N:9,10,11,17,16,15,14,8,7,13,12,18,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:37O1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;;s2s7;s7;s7;s2;s4;s12;s12;s13;s14;s15s16;s1s5s13;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.095860 0.000000 3.088731 1.356993 0.000000 3.658712 2.241010 1.319121 0.000000 2.322291 4.402103 3.315645 3.929949 0.000000 2.822380 4.892348 4.091013 4.991779 1.422517 0.000000 4.446490 2.568598 3.380592 4.454630 5.384820 5.277365 0.000000 4.247993 1.474516 2.392340 3.573704 4.550970 4.595305 1.560919 0.000000 5.817327 3.274305 4.368786 5.208012 6.829893 6.803472 1.548021 2.593546 0.000000 3.496814 3.021798 3.304643 4.198968 5.036289 5.064897 1.545524 2.573965 2.556573 0.000000 5.347203 1.473120 2.471491 2.660971 5.727331 6.330778 3.374636 2.589160 3.420087 3.896738 0.000000 3.356807 3.529712 2.302127 1.428540 3.481518 4.779728 5.516186 4.691291 6.436361 5.001224 4.089298 0.000000 2.466624 4.186087 2.830872 2.563065 2.433654 3.784756 5.752006 5.011497 6.918132 5.087441 5.096434 1.433970 0.000000 4.626618 4.630331 3.564760 2.392179 4.704870 6.072122 6.749890 5.931494 7.505348 6.216780 4.833101 1.422378 2.458498 0.000000 3.357258 5.592417 4.237958 3.814868 3.148346 4.480529 7.121525 6.415897 8.300017 6.353811 6.434067 2.456394 1.416374 2.806590 0.000000 5.151902 5.932973 4.762166 3.712326 5.109889 6.523117 7.943009 7.154041 8.789923 7.282579 6.231264 2.468279 2.847294 1.407882 2.439683 0.000000 4.636191 6.341703 5.037323 4.274289 4.470525 5.842404 8.110826 7.366783 9.148749 7.348513 6.926661 2.853003 2.469614 2.442087 1.412844 1.414116 0.000000 1.268307 3.953932 2.727889 3.147109 1.392033 2.466199 4.946469 4.336377 6.307676 4.282881 5.184065 2.603914 1.514304 3.879050 2.497041 4.356874 3.818857 0.000000 4.788151 3.442314 4.160204 5.347182 5.584392 5.186916 1.111931 2.129139 2.157395 2.169155 4.359470 6.311838 6.360165 7.617266 7.691088 8.751115 8.789502 5.346468 0.000000 3.673134 2.065239 2.395400 3.706127 3.666067 3.546670 2.186016 1.104300 3.519595 2.868898 3.433032 4.559422 4.584734 5.903089 5.931559 6.996281 7.013356 3.686332 2.369290 0.000000 5.295459 2.106887 3.211290 4.292820 5.313964 5.272481 2.197625 1.108015 2.749505 3.524999 2.786684 5.487550 5.897097 6.649329 7.293498 7.911026 8.196690 5.277961 2.514237 1.792842 0.000000 6.282659 4.282116 5.262978 6.088159 7.522302 7.398542 2.191541 3.542911 1.105403 2.813299 4.447644 7.240036 7.635592 8.311201 8.977383 9.551488 9.856866 6.943726 2.477377 4.338943 3.749547 0.000000 6.592205 3.616106 4.860207 5.732095 7.311937 7.218206 2.211577 2.814496 1.107130 3.528856 3.622447 7.032553 7.562704 8.087491 8.970643 9.412192 9.812656 6.955239 2.529041 3.758269 2.512447 1.787089 0.000000 5.913942 3.095206 4.182635 4.767981 7.011046 7.201453 2.207179 2.937968 1.105294 2.812869 2.845903 6.046468 6.717366 6.965456 8.079039 8.282960 8.783579 6.339220 3.094712 3.962643 3.173208 1.779208 1.792798 0.000000 3.604139 2.821175 3.032214 3.617450 5.248143 5.559493 2.197969 2.918935 2.796486 1.106136 3.411008 4.458829 4.773985 5.527579 6.024620 6.633023 6.854263 4.288633 3.097953 3.387815 3.874834 3.147589 3.819667 2.598677 0.000000 2.492506 3.188703 3.060611 4.023992 4.096540 4.083781 2.217869 2.778188 3.532765 1.104323 4.341350 4.566001 4.370761 5.871866 5.574514 6.808049 6.687482 3.369752 2.575512 2.643792 3.830109 3.844521 4.398357 3.824801 1.773901 0.000000 4.156830 4.090780 4.398423 5.233421 5.889778 5.785157 2.189290 3.526921 2.820968 1.105736 4.840514 5.969468 5.981092 7.143479 7.166259 8.152929 8.169844 5.118162 2.480585 3.810896 4.362830 2.626214 3.838163 3.177340 1.785587 1.794279 0.000000 5.768992 2.115395 2.722470 2.539425 5.835629 6.593831 4.391137 3.379124 4.504961 4.867477 1.104372 3.877656 5.035390 4.395580 6.279071 5.786545 6.607610 5.374820 5.327357 4.042682 3.470766 5.544086 4.611494 3.923547 4.341918 5.172282 5.856880 0.000000 5.402103 2.140574 2.860371 2.763251 6.163801 6.842579 3.607034 3.241237 3.469411 3.785043 1.106693 4.113176 5.191987 4.716807 6.471569 6.100961 6.868833 5.389275 4.692708 4.102883 3.628991 4.341093 3.902601 2.629519 3.036072 4.341984 4.614564 1.777525 0.000000 6.129172 2.101346 3.352021 3.732179 6.464023 6.890931 3.309162 2.647373 2.995936 4.188934 1.100450 5.158065 6.098201 5.920731 7.461491 7.319070 8.001742 6.037901 4.186706 3.641506 2.451020 4.047367 2.897933 2.510421 3.873531 4.787093 5.023931 1.811019 1.807283 0.000000 5.425700 4.646397 3.835440 2.530138 5.567186 6.887604 6.885770 6.062485 7.433516 6.473054 4.507505 2.156967 3.436933 1.094878 3.901152 2.186370 3.443470 4.753926 7.835392 6.215307 6.676199 8.268886 7.957040 6.771826 5.682314 6.305588 7.402223 3.939272 4.313971 5.562934 0.000000 3.397010 6.275366 4.927496 4.719184 3.072132 4.220663 7.545930 6.910745 8.831131 6.724988 7.259676 3.445808 2.168336 3.902851 1.096345 3.433191 2.175018 2.656566 7.987990 6.291850 7.809042 9.447392 9.516864 8.717926 6.535673 5.825899 7.458738 7.180971 7.333445 8.245541 4.997369 0.000000 6.222384 6.801349 5.709495 4.564275 6.182121 7.599671 8.880974 8.091055 9.632245 8.229386 6.928917 3.455975 3.942778 2.172128 3.436569 1.095520 2.182335 5.451911 9.732651 7.998183 8.805406 10.396715 10.240638 9.046565 7.509208 7.816249 9.083385 6.391933 6.737444 8.005864 2.521360 4.343765 0.000000 5.447645 7.428214 6.114201 5.368879 5.221255 6.534333 9.144717 8.422209 10.208340 8.330286 8.019305 3.948001 3.456646 3.438614 2.178248 2.185620 1.095032 4.674244 9.791074 8.022083 9.257440 10.890561 10.888100 9.850741 7.852981 7.625100 9.107288 7.680896 7.945896 9.095243 4.357708 2.503635 2.524640 0.000000 3.234374 4.627951 3.539954 3.987172 1.021350 2.081464 5.972208 4.923890 7.350610 5.780436 5.843422 3.470820 2.579939 4.536973 3.147549 4.884291 4.300800 2.104453 6.217123 4.077944 5.552300 8.136294 7.736391 7.477645 5.915618 4.925234 6.707174 5.766750 6.373439 6.589195 5.372521 3.172845 5.901248 5.024015 0.000000 2.932740 5.721009 4.871774 5.707053 2.022809 1.030420 5.868624 5.393103 7.413926 5.462871 7.165308 5.348537 4.182202 6.595380 4.652986 6.896627 6.050044 2.826509 5.712366 4.366781 6.132218 7.899010 7.906596 7.835818 5.989852 4.405979 6.041919 7.475458 7.584461 7.748917 7.486548 4.171431 7.967821 6.624828 2.757860 0.000000 2.708868 4.308790 3.729585 4.815918 2.019262 1.031805 4.346792 3.784048 5.882370 4.233129 5.779281 4.878251 4.081986 6.258421 5.009291 6.892472 6.361800 2.671277 4.178465 2.724855 4.471287 6.441957 6.288321 6.361995 4.850555 3.309000 4.928366 6.185005 6.294475 6.238949 6.973251 4.886478 7.981103 7.148681 2.751181 1.685438 0.000000 C12H19N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.16129999999987 AuxInfo=1/0/N:9,10,11,17,16,15,14,8,7,13,12,18,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:37O1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;;s2s7;s7;s7;s2;s4;s12;s12;s13;s14;s15s16;s1s5s13;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6309722 0.2690191 0.2139647 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= 10731 NPrTT= 54391 LenC2= 9669 LenP2D= 31136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.42D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -816.127546695246 -815.575014150099 0.552532545147 -816.180279311214 -0.605265161115 -816.449322415533 -0.269043104319 -816.420886339632 0.028436075901 -816.509463316261 -0.088576976629 -816.517327789703 -0.007864473442 -816.518756419155 -0.001428629453 -816.518885334418 -0.000128915263 -816.518899808234 -0.000014473816 -816.518795433947 0.000104374288 -816.518795346255 0.000000087691 -816.518795748161 -0.000000401906 -816.518795861777 -0.000000113616 -816.518795919816 -0.000000058039 -816.518795926865 -0.000000007049 -816.518795927498 -0.000000000633 -816.518795927527 -0.000000000029 -816.518795927521 0.000000000007 -816.518795928 19 8.125552468820e+02 -4.589189100194e+03 1.616931196270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186766. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 7.98D+02 2.28D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 3.42D+02 4.00D+00. 111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 7.09D-01 8.81D-02. 111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.36D-04 1.16D-03. 65 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.49D-08 1.29D-05. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.77D-12 2.23D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.01D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 516 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.238 9.278 175.827 -15.745 1.349 114.229 526.125 29.386 320.737 -46.458 2.329 208.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2812.300S Sun Mar 4 07:02:40 2018 -18.72830 -14.06715 -14.06211 -14.04263 -14.01722 -14.01297 -9.99780 -9.93991 -9.93985 -9.93134 -9.91705 -9.91027 -9.90997 -9.90715 -9.90540 -9.90244 -9.88789 -9.86995 -0.98060 -0.94798 -0.88386 -0.85088 -0.77839 -0.73554 -0.72967 -0.69924 -0.67902 -0.66651 -0.63627 -0.61045 -0.57985 -0.55318 -0.53898 -0.52273 -0.49741 -0.48678 -0.46371 -0.45759 -0.44581 -0.44402 -0.42706 -0.41492 -0.40459 -0.39220 -0.38991 -0.38073 -0.37862 -0.36328 -0.35796 -0.34928 -0.34186 -0.33196 -0.32440 -0.31938 -0.31705 -0.31441 -0.30379 -0.29808 -0.29028 -0.28463 -0.24731 -0.23183 -0.22358 -0.20809 -0.19843 -0.19042 -0.18193 -0.07865 -0.03965 -0.01898 -0.00507 0.04302 0.06969 0.07841 0.08701 0.09121 0.09919 0.10302 0.10629 0.11070 0.11869 0.12630 0.13178 0.13744 0.13993 0.14475 0.14769 0.15588 0.15941 0.16103 0.17369 0.17973 0.18342 0.19123 0.19972 0.20241 0.20833 0.21999 0.22258 0.23273 0.23716 0.24849 0.25318 0.26014 0.26539 0.27634 0.27926 0.28521 0.28538 0.29097 0.29789 0.30763 0.32961 0.33406 0.33876 0.34027 0.35002 0.35460 0.36154 0.36279 0.37210 0.38215 0.38953 0.39323 0.39601 0.40672 0.40908 0.41387 0.42316 0.43014 0.43664 0.44831 0.45233 0.46332 0.46950 0.47588 0.48521 0.49326 0.50319 0.51456 0.52647 0.53273 0.54953 0.55805 0.58261 0.59131 0.60639 0.62243 0.63442 0.64583 0.67393 0.68242 0.69440 0.70500 0.70682 0.71685 0.74076 0.78663 0.80026 0.84506 0.85151 0.86420 0.87489 0.88382 0.89890 0.90356 0.92263 0.92459 0.94901 0.95115 0.98041 1.00164 1.01431 1.02326 1.03842 1.05265 1.06730 1.09331 1.09752 1.11874 1.12688 1.13645 1.14261 1.15051 1.18032 1.18940 1.20796 1.22400 1.24935 1.25935 1.27655 1.31661 1.34190 1.36102 1.40947 1.42725 1.48701 1.52867 1.56080 1.74099 22.30868 22.47617 22.52932 22.54023 22.58047 22.60013 22.61664 22.63977 22.66677 22.66921 22.68412 22.78172 31.36592 31.40924 31.46216 31.51732 31.58936 41.58070 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N N N N 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 -0.261044 -0.055170 -0.002472 -0.151081 -0.362552 -0.504123 -0.011313 -0.397935 -0.707022 -0.692417 -0.630896 0.027355 0.207256 -0.355553 -0.338743 -0.213747 -0.246793 0.122443 0.194293 0.229279 0.210549 0.222488 0.204683 0.223178 0.206879 0.270583 0.203585 0.258346 0.248787 0.222351 0.245839 0.244376 0.228852 0.230400 0.330310 0.302131 0.296895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N N N C C C C C C C C C C C C -0.261044 -0.055170 -0.002472 -0.151081 -0.032242 0.094904 0.182980 0.041893 -0.056673 -0.011370 0.098589 0.027355 0.207256 -0.109713 -0.094367 0.015105 -0.016393 0.122443 0.00000 7.33659648e-01 -2.99992315e-01 -8.56828533e-01 2.75238177e+02 9.27845042e+00 1.75826913e+02 -1.57446834e+01 1.34889197e+00 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