Gaussian 09 GINC-KIMIK2100 CBGUSER 000143227 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,6,7,8,9,13,14,11,12,3,4,15,10,5,2,1/E:(2,3,4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:34OOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s3s6;s4;s4s8;s1;s10;s10;s11;s12;s2s13s14;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1345.inp" -scrdir="/scratch/" chk=000143227.chk nprocshared=8 mem=21GB #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 000143227 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 3 4 4 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 16 5 10 15 16 5 6 7 17 5 8 9 18 19 7 20 21 22 23 9 24 25 26 27 11 12 13 28 14 29 15 30 15 31 32 33 34 1.4267 1.3613 1.3609 1.4269 1.4995 1.4927 1.4928 1.0823 1.4997 1.4925 1.4927 1.0825 1.0991 1.5006 1.0834 1.0815 1.083 1.0833 1.5006 1.083 1.0834 1.0848 1.0814 1.3949 1.3948 1.3949 1.0864 1.3948 1.0866 1.3948 1.0846 1.3949 1.0865 1.0952 1.0949 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 15 5 5 5 6 7 5 5 5 8 9 1 1 1 3 3 4 3 3 7 7 20 3 3 6 6 22 4 4 9 9 24 4 4 8 8 26 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 2 2 13 2 2 2 32 32 33 1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 16 6 7 17 17 17 8 9 18 18 18 3 4 19 4 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 26 27 26 27 27 11 12 12 13 28 28 14 29 29 15 30 30 15 31 31 13 14 14 32 33 34 33 34 34 117.0665 117.0767 118.7036 118.7003 114.3386 115.9418 118.3889 118.7003 118.7031 113.1273 117.4486 118.9127 109.43 109.438 110.0282 113.0372 108.3792 106.4678 117.7719 120.3818 117.6644 116.5499 114.0912 119.4189 117.7115 117.6344 117.7107 114.1041 119.953 117.8083 116.9874 117.6512 114.1065 117.2853 122.7514 117.4425 116.8075 112.824 120.0009 120.0053 119.9938 120.0047 120.9912 119.0025 120.0066 120.3692 119.6239 119.9962 116.1641 123.8396 119.9952 119.6675 120.3373 119.9951 120.0015 120.0034 111.5595 107.1643 111.5547 106.9644 112.2735 106.9691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 16 16 15 15 15 6 6 6 7 7 7 17 17 17 5 5 17 17 5 5 17 17 8 8 8 9 9 9 18 18 18 5 5 18 18 5 5 18 18 20 20 21 21 24 24 25 25 1 1 12 12 1 1 11 11 10 10 28 28 10 10 29 29 11 11 30 30 12 12 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 10 10 15 15 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 4 19 11 12 13 14 32 33 34 1 4 19 1 4 19 1 4 19 20 21 20 21 22 23 22 23 1 3 19 1 3 19 1 3 19 24 25 24 25 26 27 26 27 22 23 22 23 26 27 26 27 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 2 14 2 14 2 13 2 13 117.8179 -117.8128 -1.1587 59.998 -120.0175 -0.0008 179.9993 -63.2082 -179.9768 63.2516 -56.6757 -178.9156 63.3167 -126.6009 111.1593 -6.6084 85.9867 -36.2531 -154.0208 143.9332 -3.5789 1.8508 -145.6614 1.8227 -143.847 147.9187 2.249 -63.3262 58.9092 177.7898 6.6043 128.8397 -112.2796 153.0372 -84.7274 34.1532 2.8533 -143.9586 144.9432 -1.8687 143.9877 -4.3076 -0.4998 -148.7951 -142.6254 0.096 -1.6256 141.0958 -142.197 -3.423 -0.5455 138.2284 179.9883 0.4557 0.0038 -179.5288 -179.9811 -0.1746 0.0034 179.8099 -0.0066 -179.9116 179.5353 -0.3697 -0.0078 179.9591 -179.8158 0.1511 -179.9977 0.0021 -0.1004 179.8995 -179.9951 0.0051 0.0382 -179.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8004 LenP2D= 26427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.77D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00244 0.00638 0.01328 0.02046 0.02073 0.02128 0.02155 0.02157 0.02157 0.02158 0.02161 0.02163 0.02172 0.02195 0.02234 0.02399 0.02457 0.03063 0.03155 0.03195 0.03328 0.03392 0.03685 0.03755 0.03956 0.04127 0.04632 0.05447 0.07919 0.09829 0.09896 0.10052 0.10373 0.10578 0.10681 0.10771 0.11040 0.14645 0.15194 0.15582 0.15832 0.15988 0.16003 0.16008 0.16011 0.16040 0.16077 0.16094 0.17240 0.17461 0.17789 0.21169 0.21979 0.23019 0.23490 0.24134 0.24971 0.26479 0.27428 0.28420 0.29033 0.29978 0.30157 0.31943 0.32908 0.33278 0.33870 0.34195 0.34211 0.34314 0.34479 0.35216 0.35233 0.35285 0.35410 0.35569 0.35589 0.35598 0.35633 0.35650 0.35658 0.35709 0.35759 0.35814 0.35998 0.39664 0.41409 0.42346 0.43191 0.46362 0.46480 0.46713 0.47872 0.53299 0.55064 RFO step: Lambda=-1.36660492D-07. 1 2 3 0.00202249 0.00000330 0.00000000 0.00000208 0.00000022 0.00000022 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 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 2.81454 2.66356 2.66256 2.76304 2.86893 2.89223 2.90750 2.07010 2.89118 2.90013 2.90004 2.07413 2.10044 2.90540 2.06600 2.06865 2.07016 2.06644 2.90570 2.06736 2.06710 2.06754 2.06472 2.67249 2.68289 2.67791 2.06717 2.65192 2.06760 2.67140 2.06773 2.68172 2.06769 2.09438 2.07891 2.09434 2.08162 2.04451 2.09953 2.07818 1.98119 2.04423 2.03782 2.10534 2.15040 1.95079 2.02258 2.02919 1.85958 1.93761 1.89608 1.94583 1.90015 1.92273 2.06132 2.05465 2.06623 2.05929 1.99225 2.06255 2.06186 2.05488 2.06969 1.99115 2.04391 2.06697 2.03153 2.07304 2.00971 2.05815 2.06088 2.06910 2.03908 2.00264 2.18647 2.00984 2.08680 2.09654 2.11162 2.07469 2.10050 2.07000 2.11267 2.09503 2.07323 2.11486 2.09782 2.11419 2.07116 2.18122 2.01234 2.08962 1.94549 1.83690 1.94473 1.91305 1.90922 1.91316 2.46499 -1.69643 0.42039 0.28838 -2.86728 0.00700 -3.13191 -1.06788 -3.14044 1.07045 -1.42390 2.74276 0.61799 -2.65284 1.51382 -0.61095 1.12612 -0.99041 -3.11517 2.50215 -0.00361 -0.02738 -2.53314 0.05062 -2.46674 2.53475 0.01739 -0.74143 1.32902 -2.84253 0.52023 2.59068 -1.58087 3.07184 -1.14089 0.97074 0.12029 -2.41186 2.56431 0.03216 2.48546 -0.04611 -0.04214 -2.57371 -2.51326 0.00434 0.00815 2.52575 -2.53064 -0.01709 -0.00903 2.50451 3.13662 0.02296 0.00968 -3.10399 -3.13017 0.01608 -0.00179 -3.13872 -0.00947 -3.13935 3.10478 -0.02510 -0.00632 -3.14104 3.13050 -0.00422 -3.13744 0.00136 -0.00784 3.13095 -3.13759 0.00653 -0.00271 3.14141 0.00002 -0.00014 -0.00007 -0.00006 0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00004 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 -0.00004 -0.00007 -0.00005 -0.00008 -0.00019 0.00006 0.00000 -0.00017 -0.00007 -0.00014 0.00003 0.00005 0.00000 -0.00001 0.00002 -0.00003 0.00003 0.00011 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00005 0.00012 -0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00007 -0.00005 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-0.00031 -0.00030 0.00004 0.00005 -0.00005 -0.00024 0.00010 -0.00009 -0.00002 0.00004 -0.00003 0.00004 -0.00005 0.00007 0.00014 0.00026 0.00008 -0.00003 0.00001 -0.00010 -0.00004 -0.00026 -0.00011 -0.00012 0.00010 0.00003 0.00001 -0.00001 0.00002 0.00005 -0.00013 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00006 0.00000 0.00001 0.00002 0.00000 -0.00007 0.00008 0.00001 0.00006 -0.00003 0.00001 0.00001 0.00000 0.00004 0.00000 0.00003 -0.00002 0.00005 -0.00019 0.00007 -0.00001 -0.00002 -0.00011 0.00011 0.00012 0.00004 0.00023 -0.00008 0.00005 -0.00019 -0.00003 0.00000 0.00001 0.00016 -0.00002 -0.00012 0.00009 -0.00003 0.00000 0.00004 -0.00006 -0.00002 -0.00011 0.00013 0.00002 -0.00002 0.00009 0.00011 -0.00006 -0.00009 -0.00001 0.00012 0.00005 0.00000 0.00016 -0.00022 -0.00012 0.00016 -0.00005 0.00000 0.00004 -0.00004 0.00005 -0.00001 -0.00003 0.00008 -0.00007 -0.00001 0.00001 -0.00006 0.00005 0.00003 0.00005 -0.00008 0.00012 0.00002 0.00000 -0.00001 -0.00013 0.00001 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-0.00003 -0.00005 0.00008 0.00006 -0.00008 0.00002 0.00009 0.00019 0.00009 0.00000 0.00011 0.00001 2.81484 2.66327 2.66238 2.76287 2.86895 2.89207 2.90756 2.07009 2.89102 2.90011 2.89977 2.07419 2.10045 2.90539 2.06600 2.06865 2.07015 2.06645 2.90575 2.06737 2.06710 2.06759 2.06475 2.67244 2.68301 2.67804 2.06720 2.65191 2.06762 2.67140 2.06775 2.68175 2.06771 2.09438 2.07895 2.09434 2.08134 2.04464 2.09924 2.07819 1.98141 2.04426 2.03771 2.10575 2.15079 1.95063 2.02231 2.02885 1.85975 1.93750 1.89581 1.94595 1.90026 1.92271 2.06156 2.05455 2.06635 2.05931 1.99206 2.06267 2.06176 2.05503 2.06961 1.99112 2.04378 2.06717 2.03142 2.07321 2.00967 2.05818 2.06119 2.06912 2.03928 2.00227 2.18657 2.00993 2.08661 2.09658 2.11185 2.07443 2.10065 2.07003 2.11250 2.09518 2.07290 2.11504 2.09786 2.11397 2.07134 2.18127 2.01248 2.08943 1.94553 1.83697 1.94479 1.91294 1.90928 1.91302 2.46596 -1.69528 0.42128 0.28733 -2.86815 0.00781 -3.13120 -1.06893 -3.14143 1.06955 -1.42024 2.74637 0.62148 -2.64909 1.51752 -0.60737 1.12975 -0.98683 -3.11172 2.50196 -0.00364 -0.02759 -2.53319 0.05018 -2.46716 2.53455 0.01722 -0.74095 1.32973 -2.84163 0.52117 2.59185 -1.57950 3.07247 -1.14004 0.97180 0.12078 -2.41142 2.56469 0.03250 2.48503 -0.04638 -0.04232 -2.57373 -2.51296 0.00471 0.00831 2.52598 -2.53072 -0.01753 -0.00911 2.50408 3.13679 0.02311 0.00964 -3.10404 -3.13030 0.01584 -0.00174 -3.13878 -0.00948 -3.13953 3.10480 -0.02525 -0.00636 -3.14109 3.13058 -0.00416 -3.13752 0.00138 -0.00776 3.13115 -3.13750 0.00653 -0.00260 3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000018 0.009931 0.002022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.500359e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 3 4 4 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 16 5 10 15 16 5 6 7 17 5 8 9 18 19 7 20 21 22 23 9 24 25 26 27 11 12 13 28 14 29 15 30 15 31 32 33 34 1.4894 1.4095 1.409 1.4621 1.5182 1.5305 1.5386 1.0955 1.5299 1.5347 1.5346 1.0976 1.1115 1.5375 1.0933 1.0947 1.0955 1.0935 1.5376 1.094 1.0939 1.0941 1.0926 1.4142 1.4197 1.4171 1.0939 1.4033 1.0941 1.4136 1.0942 1.4191 1.0942 1.1083 1.1001 1.1083 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 15 5 5 5 6 7 5 5 5 8 9 1 1 1 3 3 4 3 3 7 7 20 3 3 6 6 22 4 4 9 9 24 4 4 8 8 26 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 2 2 13 2 2 2 32 32 33 1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 16 6 7 17 17 17 8 9 18 18 18 3 4 19 4 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 26 27 26 27 27 11 12 12 13 28 28 14 29 29 15 30 30 15 31 31 13 14 14 32 33 34 33 34 34 119.2681 117.1417 120.2942 119.0711 113.514 117.1259 116.7586 120.6271 123.2086 111.7718 115.8854 116.2639 106.5463 111.017 108.6373 111.4881 108.8705 110.1646 118.1049 117.723 118.3861 117.9884 114.1476 118.1756 118.1358 117.736 118.5845 114.0844 117.1072 118.4287 116.3982 118.7763 115.148 117.9231 118.0797 118.5506 116.8304 114.7425 125.2752 115.1551 119.5648 120.1231 120.9867 118.8712 120.3499 118.6025 121.047 120.0366 118.7875 121.1725 120.196 121.1341 118.6688 124.9748 115.2988 119.7263 111.4682 105.2464 111.4249 109.6095 109.39 109.6159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 16 16 15 15 15 6 6 6 7 7 7 17 17 17 5 5 17 17 5 5 17 17 8 8 8 9 9 9 18 18 18 5 5 18 18 5 5 18 18 20 20 21 21 24 24 25 25 1 1 12 12 1 1 11 11 10 10 28 28 10 10 29 29 11 11 30 30 12 12 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 10 10 15 15 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 4 19 11 12 13 14 32 33 34 1 4 19 1 4 19 1 4 19 20 21 20 21 22 23 22 23 1 3 19 1 3 19 1 3 19 24 25 24 25 26 27 26 27 22 23 22 23 26 27 26 27 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 2 14 2 14 2 13 2 141.2336 -97.1984 24.0868 16.5232 -164.2833 0.401 -179.4452 -61.1848 -179.9339 61.3321 -81.5837 157.1483 35.4082 -151.9965 86.7355 -35.0046 64.522 -56.746 -178.4862 143.3627 -0.2068 -1.5689 -145.1384 2.9005 -141.3336 145.2306 0.9966 -42.4808 76.1475 -162.8649 29.8069 148.4352 -90.5773 176.0037 -65.368 55.6195 6.892 -138.1894 146.9239 1.8424 142.4063 -2.6416 -2.4146 -147.4625 -143.9992 0.2487 0.4671 144.715 -144.9947 -0.9794 -0.5176 143.4978 179.7151 1.3152 0.5544 -177.8454 -179.3455 0.9214 -0.1025 -179.8356 -0.5428 -179.8717 177.8908 -1.4381 -0.3622 -179.9681 179.3642 -0.2417 -179.7621 0.0779 -0.4495 179.3905 -179.7708 0.3743 -0.1553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,6,7,8,9,13,14,11,12,3,4,15,10,5,2,1/E:(2,3,4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:34OOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s3s6;s4;s4s8;s1;s10;s10;s11;s12;s2s13s14;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511941 0.000000 2.388992 7.226968 0.000000 2.389260 7.226849 2.501556 0.000000 1.426670 6.290855 1.499526 1.499709 0.000000 2.971607 6.916855 1.492688 3.884664 2.574245 0.000000 3.587030 7.553904 1.492776 3.575209 2.574277 1.500588 0.000000 3.030741 8.262447 3.100115 1.492545 2.574235 4.507507 4.388254 0.000000 2.695978 7.252602 3.707275 1.492724 2.574426 4.989775 4.956243 1.500594 0.000000 1.361280 4.150661 3.397885 3.398098 2.378207 3.579633 4.257899 4.257600 3.579721 0.000000 2.386995 3.658285 4.282568 3.620445 2.978474 4.647173 4.997363 4.683897 3.646918 1.394904 0.000000 2.386934 3.658414 4.065108 4.664697 3.455591 3.728997 4.740399 5.409977 4.878623 1.394773 2.415855 0.000000 3.658834 2.386503 5.487651 4.988055 4.286266 5.609798 6.013210 6.073830 4.977217 2.416079 1.394878 2.789698 0.000000 3.658755 2.386714 5.319691 5.790745 4.630556 4.876374 5.801461 6.649827 5.939155 2.415962 2.789657 1.394846 2.415981 0.000000 4.151012 1.360929 5.923943 5.923887 4.965565 5.706212 6.363951 6.930449 5.979846 2.789732 2.415857 2.415951 1.394767 1.394920 0.000000 6.291022 1.426875 8.017505 7.666408 6.928126 7.880314 8.318635 8.774424 7.618043 4.965428 4.103052 4.793208 2.708419 3.670935 2.378217 0.000000 2.907560 8.121894 1.082262 2.663718 2.181179 2.193814 2.221697 2.714095 3.711912 4.123889 5.055169 4.797250 6.333222 6.129310 6.790866 8.927092 0.000000 3.308602 7.677126 2.991890 1.082501 2.167078 4.366843 3.684610 2.211110 2.227668 4.141115 4.124892 5.424806 5.400044 6.447862 6.437369 7.979955 3.215467 0.000000 2.077883 5.797513 2.120390 2.095662 1.099141 2.853875 2.580281 3.460325 3.203676 2.429269 2.656508 3.487049 3.804085 4.424259 4.552916 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AuxInfo=1/0/N:16,6,7,8,9,13,14,11,12,3,4,15,10,5,2,1/E:(2,3,4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:34OOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s3s6;s4;s4s8;s1;s10;s10;s11;s12;s2s13s14;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641965 0.000000 2.410607 7.760947 0.000000 2.488670 7.276399 2.519373 0.000000 1.489388 6.596247 1.518172 1.529945 0.000000 3.255812 7.941101 1.530501 3.920015 2.644141 0.000000 3.804294 8.739759 1.538582 3.406513 2.634771 1.537469 0.000000 3.011341 7.845064 3.327330 1.534681 2.662391 4.842349 4.430599 0.000000 2.986700 6.836108 3.911520 1.534635 2.695863 5.290102 4.928067 1.537631 0.000000 1.409497 4.239945 3.638221 3.380701 2.501526 4.193467 4.849105 3.993208 3.456279 0.000000 2.507794 3.776114 4.336575 3.597415 2.978785 4.859414 5.270727 4.483060 3.500708 1.414221 0.000000 2.388201 3.690613 4.628482 4.658936 3.750700 4.984065 5.909403 5.000202 4.598059 1.419722 2.448869 0.000000 3.779854 2.503400 5.698464 4.969627 4.387288 6.064532 6.582122 5.770333 4.666161 2.453506 1.417089 2.825943 0.000000 3.691312 2.389133 5.914571 5.773682 4.934863 6.158830 7.096543 6.167338 5.525467 2.449152 2.826652 1.403335 2.449846 0.000000 4.240102 1.408966 6.371360 5.909150 5.197424 6.631213 7.392644 6.503236 5.561341 2.834457 2.451939 2.446730 1.413644 1.419107 0.000000 6.537857 1.462139 8.524338 7.821762 7.267223 8.714716 9.358330 8.514972 7.324583 5.137630 4.306272 4.895177 2.889848 3.724645 2.450029 0.000000 2.734051 8.328853 1.095451 2.792114 2.198160 2.251959 2.254978 3.070809 4.044546 4.115443 5.007588 4.942426 6.373492 6.311533 6.930998 9.191190 0.000000 3.450530 8.061087 2.837281 1.097585 2.188863 4.127948 3.220162 2.242922 2.247333 4.299140 4.308919 5.638845 5.649008 6.708656 6.719825 8.475538 3.201795 0.000000 2.124103 6.245184 2.152171 2.179126 1.111506 2.758239 2.736696 3.567738 3.216616 2.583842 2.600199 3.913307 3.927554 4.890671 4.901629 6.758335 3.096025 2.511943 0.000000 3.915184 8.582284 2.261460 4.772310 3.546953 1.093278 2.270967 5.477033 6.113793 4.897229 5.732792 5.465302 6.891904 6.664895 7.301878 9.460060 2.545159 5.022699 3.804299 0.000000 3.275194 7.219132 2.258221 4.259763 2.826325 1.094683 2.267558 5.348856 5.510654 3.860148 4.366038 4.608054 5.426219 5.619369 5.977659 7.937197 3.144449 4.510368 2.567384 1.836512 0.000000 4.149934 8.623553 2.271345 3.453450 2.817355 2.265305 1.095482 4.724366 4.927036 4.982345 5.103590 6.170877 6.355674 7.234650 7.319416 9.079091 3.152580 3.044713 2.532640 3.156585 2.561045 0.000000 4.669747 9.797063 2.269310 4.054359 3.533190 2.273405 1.093511 4.853466 5.579795 5.823178 6.311492 6.838132 7.645820 8.077864 8.438578 10.439510 2.547542 3.743540 3.776902 2.580426 3.162167 1.836722 0.000000 2.701837 7.650988 3.329242 2.254355 2.836664 4.765814 4.661663 1.093998 2.248766 3.760524 4.560515 4.513602 5.803721 5.752753 6.313419 8.486545 2.858236 3.137972 3.874261 5.241383 5.296752 5.147234 5.078255 0.000000 4.066903 8.891842 3.966329 2.269395 3.547236 5.493864 4.849958 1.093863 2.276006 5.082813 5.510150 6.086880 6.788848 7.251074 7.564771 9.513361 3.579055 2.534928 4.411221 6.072459 6.116738 5.137504 5.065632 1.846740 0.000000 4.035733 7.360419 4.775814 2.263776 3.585656 6.145297 5.593686 2.273637 1.094095 4.371382 4.142443 5.529843 5.167482 6.323218 6.174871 7.668348 4.943536 2.533067 3.925762 7.017380 6.349695 5.441335 6.191674 3.148575 2.587128 0.000000 2.675299 5.867592 4.257429 2.264370 2.904560 5.505636 5.430873 2.252698 1.092603 2.775306 2.839669 3.765200 3.864363 4.576086 4.624459 6.425783 4.428578 3.149946 3.350625 6.304230 5.578926 5.462460 6.191293 2.517238 3.148449 1.841598 0.000000 2.799603 4.664532 4.131970 3.063612 2.702333 4.764765 4.862842 4.176273 3.065926 2.188506 1.093897 3.448182 2.168343 3.920025 3.434546 4.948761 4.887590 3.562499 2.133255 5.752073 4.340664 4.522501 5.886473 4.510425 5.102754 3.533776 2.696737 0.000000 2.562176 4.567835 4.606717 4.965196 4.022863 4.928149 5.973571 5.090467 5.005246 2.167949 3.431556 1.094128 3.919894 2.179503 3.445614 5.865689 4.715210 5.984373 4.403422 5.206259 4.706303 6.418015 6.797436 4.401065 6.135076 6.018504 4.252877 4.343564 0.000000 4.668418 2.796206 6.392155 5.471261 5.038335 6.748540 7.117289 6.369343 5.109622 3.435752 2.167674 3.919967 1.094198 3.450329 2.190197 2.590080 7.140147 5.999772 4.429054 7.646615 6.066638 6.735377 8.186994 6.551730 7.321143 5.409683 4.400495 2.472311 5.013803 0.000000 4.567999 2.565405 6.760775 6.755562 5.895055 6.923761 7.973164 7.030226 6.479262 3.448182 3.920663 2.180460 3.432469 1.094176 2.168165 4.023709 7.074826 7.723309 5.910051 7.307473 6.391016 8.182244 8.922072 6.505270 8.102332 7.291928 5.502496 5.013887 2.533361 4.345835 0.000000 6.546984 2.133617 8.309962 7.749273 7.106880 8.370284 8.983354 8.621197 7.428287 5.188231 4.226991 5.126893 2.871800 4.096423 2.773436 1.108297 9.079055 8.301617 6.452460 9.148110 7.514903 8.615838 10.075765 8.669587 9.615548 7.762131 6.631712 4.741790 6.134589 2.378343 4.525492 0.000000 7.528512 2.047945 9.551357 8.894813 8.322578 9.693408 10.398472 9.539783 8.362847 6.120010 5.374746 5.721208 3.963687 4.436948 3.330515 1.100111 10.198540 9.567329 7.829242 10.394775 8.892312 10.135529 11.480080 9.465610 10.541049 8.700418 7.433100 6.046186 6.615773 3.683662 4.496306 1.804702 0.000000 6.544763 2.133067 8.560427 7.536371 7.196112 8.926764 9.417746 8.164474 6.868449 5.189115 4.229418 5.124177 2.878404 4.090897 2.773820 1.108278 9.198224 8.159315 6.724287 9.738016 8.228975 9.098643 10.483669 8.221136 9.105393 7.081897 5.982676 4.733488 6.132454 2.386472 4.517544 1.808919 1.804756 0.000000 0.9757337 0.2502717 0.2283103 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7926 LenP2D= 25952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.12D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.399221263444 -693.503657070168 -0.104435806724 -693.683112288603 -0.179455218435 -693.683212481467 -0.000100192864 -693.686688375920 -0.003475894453 -693.686977680998 -0.000289305078 -693.686992429474 -0.000014748476 -693.686995513410 -0.000003083936 -693.687112104205 -0.000116590796 -693.687112534816 -0.000000430611 -693.687112427739 0.000000107077 -693.687112591971 -0.000000164232 -693.687112594672 -0.000000002701 -693.687112594858 -0.000000000186 -693.687112594932 -0.000000000074 -693.687112594922 0.000000000010 -693.687112595 16 6.915891898925e+02 -3.796939875997e+03 1.321339477750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 2818572288 MDV= 2632065208 LenX= 2632065208 LenY= 2632026351 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.21316707e-02 3.57963393e-01 9.41928326e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013419400 -0.004502149 -0.034658663 -0.028304280 -0.021903797 -0.011451625 0.001080832 0.019677245 -0.008654632 -0.003570970 -0.013481842 0.009385470 0.008970146 -0.003380613 0.019561397 -0.010142157 -0.022338176 -0.010174854 0.016132033 -0.014994834 0.022363985 0.026873042 0.005850201 -0.011255109 -0.008214832 0.034911562 -0.002327016 -0.011928526 0.003519169 0.004242509 -0.002883031 0.005780076 0.006264757 -0.003217452 -0.007962563 -0.008115667 0.013734979 0.012661750 0.007748608 -0.003580050 -0.010385000 -0.009791347 0.007838875 0.010408605 0.006953657 -0.018206082 0.002233054 0.005781514 0.008073373 0.001746491 -0.002248754 0.002724504 0.003758447 0.007829559 -0.008694462 -0.002958540 0.003686849 0.001876841 -0.004345876 -0.005220633 -0.008098495 0.001975670 -0.002987533 -0.003500828 0.002487581 0.006566953 0.006074896 -0.003616895 0.003868926 -0.000119717 -0.005791763 -0.005243369 0.007565260 0.002324091 0.000833414 0.000743463 0.007365964 0.003072298 -0.008303806 -0.006595641 -0.000838838 0.005377800 0.003491598 0.001153284 0.004532336 -0.002169244 -0.002858211 -0.006307622 0.001418503 0.002373643 -0.005030510 -0.003022877 -0.001297893 0.005482076 0.003524447 0.007085671 -0.004412648 -0.004200217 -0.002465093 0.004015613 0.008515574 0.000816742 0.034911562 0.010242793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.717250501013 -693.717267588591 -0.000017087577 -693.717267272739 0.000000315852 -693.717267689327 -0.000000416588 -693.717267698154 -0.000000008828 -693.717267701513 -0.000000003359 -693.717267701727 -0.000000000214 -693.717267701720 0.000000000007 -693.717267702 8 6.902161867650e+02 -3.735593830460e+03 1.291531364769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 2818572288 MDV= 2632065208 LenX= 2632065208 LenY= 2632026351 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.75550 0.85006 0.92949 -0.02220 0.14035 -0.04363 1.17435 0.81432 0.74790 0.68519 0.91726 0.91259 0.80519 0.20205 0.16406 0.11398 0.51572 0.22550 0.51517 0.24705 0.51642 0.29986 0.51392 0.24780 0.51279 0.26024 0.51311 0.26878 0.51352 0.24667 0.51067 0.24543 0.51395 0.25728 0.51447 0.24774 0.51242 0.22712 0.51552 0.23824 0.51215 0.23500 0.51583 0.24760 0.51174 0.23798 0.51191 0.27075 0.51329 0.24341 0.51186 0.27019 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.310861 -0.270151 -0.174381 -0.167815 -0.014396 -0.495672 -0.505185 -0.489040 -0.525407 0.359222 -0.340959 -0.385918 -0.366469 -0.325414 0.310473 -0.536900 0.258785 0.237777 0.183718 0.238281 0.226968 0.218114 0.239802 0.243895 0.228766 0.237786 0.260457 0.246239 0.252855 0.236569 0.250284 0.217336 0.243298 0.217946 0.00000 2.13833764e-01 3.24542169e-01 1.05360290e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5435 0.8249 2.6780 2.8544 -85.7794 -96.1452 -92.1081 -4.6209 -5.3023 5.0265 5.5649 -4.8010 -0.7639 -4.6209 -5.3023 5.0265 -26.4972 -1.0612 -4.4640 -0.6543 21.0409 37.4911 -10.2597 -3.2947 1.0570 -5.8901 -4495.3025 -1186.8933 -558.7674 118.9822 -328.3768 266.8842 87.8737 -119.1261 72.9095 -971.0138 -882.5395 -307.1518 77.5975 -58.6070 103.0855 0 -693.7172677 7.978E-9 3.71E-5 4.1373426,-3.5693941,-0.5679486,-3.4355344,-3.9421484,3.7370713 C01 [X(C14H18O2)] 0.2138338 0.3245422 1.0536029 @ -0.000142668 0.000016405 0.000009240 0.000049015 0.000009539 0.000074680 0.000046117 -0.000044306 0.000016007 -0.000086244 0.000015489 -0.000092003 0.000017259 -0.000003159 0.000046624 -0.000000466 0.000032837 -0.000025300 -0.000018789 0.000001106 0.000004244 0.000018060 0.000020659 0.000015584 0.000059590 -0.000098193 0.000035697 0.000186599 -0.000000275 0.000000347 0.000036136 -0.000021590 -0.000028469 -0.000043000 0.000002929 -0.000007226 -0.000022593 -0.000007217 -0.000015875 0.000012908 0.000003291 -0.000000575 -0.000112975 0.000021729 -0.000009378 0.000033311 -0.000041087 -0.000082392 0.000005853 0.000021372 0.000002109 0.000013215 0.000000403 0.000007580 -0.000000462 0.000016999 0.000002158 -0.000008018 -0.000012538 -0.000003505 -0.000003642 -0.000011454 -0.000011864 0.000010934 -0.000000861 0.000004325 0.000004829 -0.000004074 -0.000002511 0.000003135 0.000001531 0.000003268 0.000003297 0.000006423 -0.000000299 -0.000028485 0.000019781 0.000008888 -0.000029392 0.000037017 0.000020038 -0.000006759 0.000013060 0.000022490 -0.000003237 0.000004288 -0.000012794 0.000012595 -0.000002110 0.000012801 0.000012939 -0.000001764 -0.000016995 -0.000006668 -0.000005787 0.000009665 -0.000010347 0.000003748 0.000003449 -0.000002051 0.000005807 0.000009991 200.14859999999993 AuxInfo=1/0/N:16,6,7,8,9,13,14,11,12,3,4,15,10,5,2,1/E:(2,3,4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:34OOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s3s6;s4;s4s8;s1;s10;s10;s11;s12;s2s13s14;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000143227 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,6,7,8,9,13,14,11,12,3,4,15,10,5,2,1/E:(2,3,4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:34OOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s3s6;s4;s4s8;s1;s10;s10;s11;s12;s2s13s14;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14276.inp" -scrdir="/scratch/" chk=000143227-Freq.chk nprocshared=8 mem=21GB #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 000143227 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000150 0.000051 0.031294 0.011024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.913708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.1290126421 196 456 196 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 200.14859999999993 AuxInfo=1/0/N:16,6,7,8,9,13,14,11,12,3,4,15,10,5,2,1/E:(2,3,4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:34OOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s3s6;s4;s4s8;s1;s10;s10;s11;s12;s2s13s14;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641965 0.000000 2.410607 7.760947 0.000000 2.488671 7.276398 2.519373 0.000000 1.489388 6.596247 1.518172 1.529945 0.000000 3.255812 7.941101 1.530501 3.920015 2.644141 0.000000 3.804294 8.739759 1.538582 3.406512 2.634771 1.537469 0.000000 3.011342 7.845064 3.327330 1.534681 2.662391 4.842350 4.430599 0.000000 2.986701 6.836108 3.911520 1.534635 2.695863 5.290101 4.928066 1.537630 0.000000 1.409497 4.239945 3.638221 3.380701 2.501526 4.193467 4.849105 3.993208 3.456279 0.000000 2.507794 3.776113 4.336575 3.597415 2.978785 4.859414 5.270727 4.483060 3.500709 1.414221 0.000000 2.388201 3.690612 4.628482 4.658937 3.750700 4.984065 5.909404 5.000203 4.598060 1.419722 2.448869 0.000000 3.779854 2.503399 5.698465 4.969628 4.387288 6.064532 6.582123 5.770333 4.666162 2.453507 1.417089 2.825943 0.000000 3.691312 2.389132 5.914571 5.773682 4.934863 6.158830 7.096543 6.167338 5.525467 2.449152 2.826651 1.403335 2.449846 0.000000 4.240102 1.408966 6.371360 5.909150 5.197424 6.631213 7.392644 6.503236 5.561341 2.834457 2.451939 2.446729 1.413645 1.419106 0.000000 6.537856 1.462139 8.524338 7.821762 7.267223 8.714716 9.358330 8.514972 7.324583 5.137630 4.306272 4.895177 2.889847 3.724644 2.450029 0.000000 2.734052 8.328853 1.095451 2.792114 2.198160 2.251959 2.254978 3.070808 4.044546 4.115444 5.007589 4.942427 6.373492 6.311534 6.930998 9.191190 0.000000 3.450531 8.061087 2.837281 1.097585 2.188864 4.127948 3.220162 2.242923 2.247333 4.299140 4.308919 5.638846 5.649009 6.708656 6.719825 8.475538 3.201795 0.000000 2.124104 6.245184 2.152172 2.179126 1.111506 2.758240 2.736696 3.567738 3.216616 2.583842 2.600198 3.913308 3.927554 4.890671 4.901628 6.758334 3.096026 2.511943 0.000000 3.915184 8.582284 2.261460 4.772310 3.546953 1.093279 2.270967 5.477033 6.113793 4.897229 5.732792 5.465303 6.891905 6.664896 7.301878 9.460060 2.545159 5.022699 3.804300 0.000000 3.275194 7.219133 2.258221 4.259763 2.826325 1.094683 2.267558 5.348857 5.510654 3.860148 4.366038 4.608055 5.426220 5.619370 5.977660 7.937198 3.144449 4.510368 2.567385 1.836512 0.000000 4.149934 8.623553 2.271346 3.453450 2.817356 2.265305 1.095483 4.724366 4.927036 4.982346 5.103590 6.170878 6.355674 7.234651 7.319416 9.079091 3.152581 3.044713 2.532641 3.156585 2.561045 0.000000 4.669748 9.797063 2.269311 4.054360 3.533191 2.273405 1.093511 4.853467 5.579795 5.823179 6.311493 6.838133 7.645821 8.077865 8.438578 10.439510 2.547543 3.743540 3.776903 2.580426 3.162167 1.836722 0.000000 2.701837 7.650988 3.329241 2.254354 2.836664 4.765814 4.661663 1.093998 2.248765 3.760524 4.560515 4.513603 5.803722 5.752754 6.313419 8.486545 2.858235 3.137972 3.874261 5.241383 5.296753 5.147234 5.078255 0.000000 4.066903 8.891841 3.966328 2.269394 3.547236 5.493863 4.849958 1.093863 2.276006 5.082813 5.510150 6.086880 6.788848 7.251074 7.564771 9.513361 3.579054 2.534928 4.411221 6.072458 6.116737 5.137504 5.065631 1.846740 0.000000 4.035734 7.360418 4.775815 2.263777 3.585656 6.145298 5.593686 2.273637 1.094095 4.371382 4.142444 5.529843 5.167482 6.323217 6.174871 7.668348 4.943537 2.533068 3.925761 7.017380 6.349695 5.441336 6.191675 3.148575 2.587128 0.000000 2.675299 5.867591 4.257429 2.264370 2.904560 5.505636 5.430873 2.252698 1.092603 2.775306 2.839670 3.765200 3.864363 4.576085 4.624459 6.425783 4.428578 3.149946 3.350624 6.304230 5.578927 5.462460 6.191294 2.517238 3.148449 1.841598 0.000000 2.799603 4.664532 4.131970 3.063612 2.702332 4.764764 4.862841 4.176273 3.065926 2.188505 1.093897 3.448182 2.168343 3.920025 3.434547 4.948761 4.887590 3.562499 2.133254 5.752073 4.340664 4.522501 5.886473 4.510425 5.102753 3.533776 2.696737 0.000000 2.562175 4.567835 4.606716 4.965195 4.022862 4.928149 5.973571 5.090467 5.005246 2.167949 3.431556 1.094128 3.919894 2.179504 3.445614 5.865689 4.715210 5.984373 4.403422 5.206259 4.706304 6.418016 6.797436 4.401065 6.135075 6.018504 4.252877 4.343563 0.000000 4.668417 2.796206 6.392155 5.471261 5.038334 6.748539 7.117289 6.369343 5.109622 3.435751 2.167673 3.919967 1.094198 3.450328 2.190198 2.590080 7.140146 5.999772 4.429053 7.646615 6.066638 6.735377 8.186994 6.551729 7.321142 5.409682 4.400495 2.472311 5.013802 0.000000 4.567999 2.565405 6.760775 6.755561 5.895055 6.923761 7.973164 7.030226 6.479262 3.448182 3.920663 2.180459 3.432470 1.094176 2.168165 4.023709 7.074826 7.723309 5.910051 7.307473 6.391017 8.182244 8.922072 6.505270 8.102332 7.291928 5.502496 5.013887 2.533361 4.345835 0.000000 6.546983 2.133617 8.309961 7.749273 7.106879 8.370283 8.983354 8.621197 7.428287 5.188231 4.226990 5.126893 2.871800 4.096422 2.773436 1.108297 9.079055 8.301617 6.452459 9.148110 7.514903 8.615838 10.075765 8.669587 9.615547 7.762131 6.631712 4.741791 6.134589 2.378343 4.525492 0.000000 7.528512 2.047945 9.551357 8.894813 8.322578 9.693408 10.398472 9.539783 8.362848 6.120010 5.374746 5.721209 3.963687 4.436948 3.330516 1.100111 10.198541 9.567329 7.829242 10.394775 8.892313 10.135529 11.480080 9.465611 10.541049 8.700418 7.433100 6.046186 6.615773 3.683663 4.496306 1.804701 0.000000 6.544763 2.133067 8.560427 7.536371 7.196112 8.926763 9.417746 8.164474 6.868449 5.189115 4.229418 5.124177 2.878403 4.090896 2.773821 1.108278 9.198224 8.159315 6.724286 9.738016 8.228975 9.098642 10.483669 8.221137 9.105393 7.081897 5.982676 4.733488 6.132455 2.386472 4.517544 1.808918 1.804756 0.000000 C14H18O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,6,7,8,9,13,14,11,12,3,4,15,10,5,2,1/E:(2,3,4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:34OOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s3s6;s4;s4s8;s1;s10;s10;s11;s12;s2s13s14;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9757337 0.2502717 0.2283103 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= 8778 NPrTT= 44346 LenC2= 7926 LenP2D= 25952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.12D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.461719014454 -693.553045205505 -0.091326191051 -693.712918496678 -0.159873291173 -693.713267736229 -0.000349239551 -693.716986270302 -0.003718534074 -693.717376539984 -0.000390269682 -693.717390444738 -0.000013904754 -693.717392707139 -0.000002262401 -693.717283432968 0.000109274171 -693.717283631222 -0.000000198254 -693.717283571359 0.000000059863 -693.717283714765 -0.000000143406 -693.717283717510 -0.000000002745 -693.717283717529 -0.000000000019 -693.717283717591 -0.000000000063 -693.717283717613 -0.000000000021 -693.717283718 16 6.902161240877e+02 -3.735593835827e+03 1.291531415379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329997. IVT= 136938 IEndB= 136938 NGot= 2818572288 MDV= 2632064880 LenX= 2632064880 LenY= 2632026023 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203053. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 3.20D+02 1.24D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 1.19D+02 2.54D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 4.57D-01 6.71D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 2.12D-04 1.69D-03. 52 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.62D-08 1.05D-05. 4 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 1.23D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 6.46D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 466 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.319 -0.540 122.950 -2.987 -9.760 134.080 340.054 -6.549 185.927 -6.451 -32.761 267.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1519S 2017-07-17T13:38:00.000+02:00 -18.78470 -18.77680 -9.95894 -9.95452 -9.95362 -9.94659 -9.90693 -9.90617 -9.90481 -9.90323 -9.90203 -9.89982 -9.89908 -9.89719 -9.89315 -9.89208 -0.95955 -0.95130 -0.78864 -0.77199 -0.76640 -0.68411 -0.67862 -0.64948 -0.61764 -0.55722 -0.54263 -0.53340 -0.52810 -0.52179 -0.49692 -0.48169 -0.46367 -0.44119 -0.43499 -0.42788 -0.41308 -0.40722 -0.40206 -0.39663 -0.38028 -0.36810 -0.35191 -0.34544 -0.33208 -0.32881 -0.32108 -0.31630 -0.31390 -0.29825 -0.27756 -0.27108 -0.26255 -0.25851 -0.24684 -0.24005 -0.23495 -0.22250 -0.16892 -0.03521 -0.01098 0.04630 0.05071 0.07899 0.08237 0.08399 0.09374 0.09669 0.10252 0.10869 0.11091 0.11841 0.12300 0.13135 0.13532 0.14106 0.14994 0.15296 0.15652 0.16493 0.17140 0.17861 0.18825 0.19805 0.20990 0.21744 0.22019 0.22639 0.23157 0.23503 0.24414 0.25682 0.26577 0.26779 0.27329 0.28002 0.28267 0.28627 0.29286 0.29686 0.30058 0.30435 0.30818 0.32204 0.32414 0.33202 0.33912 0.35236 0.36472 0.37242 0.37697 0.38543 0.38895 0.39573 0.40213 0.40705 0.41419 0.41446 0.42387 0.43093 0.43387 0.43820 0.43977 0.45514 0.45921 0.46597 0.48624 0.50552 0.51044 0.52159 0.54643 0.55886 0.58889 0.59729 0.63110 0.64575 0.66110 0.67657 0.70345 0.72517 0.76828 0.78672 0.79416 0.83449 0.86469 0.87418 0.87999 0.89398 0.91548 0.92688 0.93759 0.94697 0.97042 0.98378 1.01509 1.03112 1.04154 1.04958 1.06308 1.06830 1.08036 1.09819 1.10765 1.12298 1.16753 1.16924 1.17845 1.19599 1.20640 1.21104 1.24376 1.28151 1.29477 1.30422 1.34022 1.36893 1.43502 1.49593 1.78192 1.86279 22.28951 22.40435 22.50544 22.51655 22.53581 22.57602 22.58605 22.62231 22.62601 22.63592 22.65341 22.67000 22.71813 22.78408 41.56260 41.60675 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.310939 -0.270168 -0.174518 -0.167928 -0.014335 -0.495615 -0.505156 -0.488972 -0.525452 0.359469 -0.340801 -0.386244 -0.366400 -0.325336 0.310450 -0.536917 0.258800 0.237807 0.183700 0.238284 0.226946 0.218120 0.239803 0.243880 0.228778 0.237785 0.260471 0.246215 0.252901 0.236535 0.250269 0.217326 0.243301 0.217944 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 O O C C C C C C C C C C C C C C -0.310939 -0.270168 0.084281 0.069878 0.169365 -0.030384 -0.047233 -0.016314 -0.027196 0.359469 -0.094586 -0.133343 -0.129866 -0.075067 0.310450 0.141655 0.00000 -2.25677145e-01 2.41575105e-01 -1.07330985e+00 2.12318701e+02 -5.39779483e-01 1.22950183e+02 -2.98732010e+00 -9.75991969e+00 1.34080418e+02 -11.0566 -2.5546 -0.0003 0.0006 0.0006 6.2431 29.9730 43.3839 71.4048 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1295 43.3529 71.3996 72.9987 86.7416 99.6543 140.2312 147.5474 203.2946 219.9374 244.4513 262.2213 285.7157 318.0725 358.8577 402.4603 416.1649 437.7278 479.7259 510.6777 522.3736 579.3643 634.5984 708.6586 716.9768 753.8472 775.6780 784.6738 792.1846 806.7492 813.8681 826.7084 830.6196 852.0122 898.7658 907.6237 916.6553 930.7997 950.8998 952.4387 989.2611 997.6790 1008.6026 1038.1624 1047.2965 1060.9706 1077.3802 1098.7858 1103.1915 1107.0522 1111.9686 1113.0801 1154.3716 1161.6167 1167.3408 1172.0842 1175.5661 1194.1634 1208.0933 1218.1255 1233.1882 1275.8817 1296.2304 1311.8028 1362.3896 1374.3434 1394.2206 1423.6336 1435.5871 1436.1648 1443.3996 1465.1382 1469.2206 1471.2755 1474.2456 1491.6643 1585.1466 1622.7666 2952.0603 2960.3488 3036.5223 3090.3857 3097.0106 3099.1363 3101.5591 3110.3464 3120.6286 3127.7472 3145.3820 3153.2040 3165.7085 3174.8086 3188.3638 3198.1488 3208.1395 3216.2517 4.5354 3.3746 3.0223 2.4532 3.8135 3.6613 3.2244 3.2079 3.0784 2.5672 1.4748 3.6019 3.6750 3.5273 5.4004 3.3148 3.0398 3.5652 3.3246 2.8953 3.8066 3.5203 6.0455 3.7742 4.6508 1.5371 1.3269 1.3551 1.6294 1.7585 1.3040 1.5519 1.7759 3.1569 1.4832 2.7696 3.2580 3.2194 2.3737 1.3390 6.2086 2.9150 2.6773 1.2329 1.2014 1.2618 1.3030 1.1391 1.2039 1.2713 1.4922 1.2605 1.3332 1.4119 1.5784 1.4187 1.7359 2.9128 1.6129 1.6610 5.2278 1.3525 1.3025 1.2778 1.7737 5.7717 1.8209 3.9029 1.1710 1.0986 1.0872 1.0503 1.3687 1.3342 1.1186 2.1569 7.7761 6.4390 1.0334 1.0837 1.1036 1.0527 1.0529 1.0732 1.0612 1.0753 1.0987 1.0909 1.0871 1.0878 1.0956 1.0974 1.1164 1.1168 1.1143 1.1148 0.0023 0.0037 0.0091 0.0077 0.0169 0.0214 0.0374 0.0411 0.0750 0.0732 0.0519 0.1459 0.1768 0.2103 0.4098 0.3163 0.3102 0.4025 0.4508 0.4449 0.6120 0.6962 1.4344 1.1167 1.4086 0.5147 0.4704 0.4916 0.6025 0.6743 0.5089 0.6249 0.7219 1.3502 0.7059 1.3443 1.6129 1.6434 1.2646 0.7157 3.5799 1.7095 1.6047 0.7829 0.7764 0.8369 0.8911 0.8103 0.8633 0.9180 1.0871 0.9201 1.0467 1.1225 1.2673 1.1483 1.4134 2.4473 1.3869 1.4521 4.6841 1.2972 1.2894 1.2956 1.9397 6.4231 2.0855 4.6606 1.4219 1.3351 1.3346 1.3284 1.7407 1.7016 1.4323 2.8276 11.5120 9.9904 5.3058 5.5956 5.9954 5.9237 5.9501 6.0730 6.0147 6.1291 6.3041 6.2878 6.3366 6.3724 6.4693 6.5170 6.6864 6.7304 6.7568 6.7943 0.2274 1.1356 0.3565 0.1754 1.1137 1.5137 1.9442 1.8242 0.8754 4.1689 1.6249 3.1838 3.3219 0.3067 1.0045 3.4008 0.0218 1.1883 3.1525 8.4381 12.8897 5.3519 2.8299 4.1927 30.2747 2.6460 2.8376 19.2739 4.7163 0.5054 6.7521 67.6016 8.5643 17.2366 1.2853 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