Gaussian 09 GINC-KIMIK2027 CBGUSER 000252022 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:11,18,17,16,14,7,6,13,9,15,10,8,12,5,1,3,4,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1OCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s7;s8s9;s5;s2s3s5;s9;s10;s4s13;s14s15;s2;s4;s6;s6;s7;s7;s11;s11;s11;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15461.inp" -scrdir="/scratch/" chk=000252022.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 000252022 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 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 11 13 13 14 14 15 16 17 17 17 18 18 18 8 12 17 12 15 18 6 8 11 12 7 19 20 9 21 22 10 10 13 14 23 24 25 15 26 16 27 16 28 29 30 31 32 33 34 1.2113 1.3812 1.4527 1.2058 1.3699 1.4504 1.5401 1.556 1.53 1.5285 1.5304 1.11 1.1089 1.5015 1.1143 1.1108 1.4748 1.4134 1.3945 1.4075 1.0968 1.1019 1.0971 1.4091 1.0872 1.3916 1.0966 1.4048 1.0839 1.0945 1.0945 1.095 1.0982 1.0937 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 6 6 6 8 8 11 5 5 5 7 7 19 6 6 6 9 9 21 1 1 5 7 7 10 8 8 9 5 5 5 23 23 24 2 2 3 9 9 15 10 10 16 4 4 13 14 14 15 2 2 2 29 29 30 4 4 4 32 32 33 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 17 18 8 11 12 11 12 12 7 19 20 19 20 20 9 21 22 21 22 22 5 10 10 10 13 13 9 14 14 23 24 25 24 25 25 3 5 5 15 26 26 16 27 27 13 16 16 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 116.4543 118.2123 109.4166 111.0298 109.8967 109.3959 108.6149 108.4439 111.905 109.4427 109.2231 109.9973 110.0117 106.0891 112.8398 110.219 109.3903 108.5288 110.6189 104.9467 120.1092 123.0425 116.8404 120.771 119.2886 119.9351 122.3716 117.9485 119.6798 111.4755 110.9522 111.6711 106.1965 108.1431 108.1768 121.364 109.1061 129.5289 119.0333 121.8592 119.1069 121.2933 118.6102 120.0965 112.6289 125.3672 122.0036 118.0541 120.1974 121.7482 108.947 102.6808 110.1921 111.9909 110.5901 112.1344 101.6951 110.2689 110.2654 111.0649 111.03 112.0567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 17 17 12 12 12 18 18 15 15 15 8 8 8 11 11 11 12 12 12 6 6 11 11 12 12 6 6 6 8 8 8 12 12 12 6 6 8 8 11 11 5 5 5 19 19 19 20 20 20 6 6 21 21 22 22 1 1 5 5 7 7 13 13 7 7 10 10 8 8 9 9 9 9 26 26 10 10 27 27 4 4 13 13 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 12 12 17 17 17 15 15 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 5 29 30 31 13 16 32 33 34 7 19 20 7 19 20 7 19 20 1 10 1 10 1 10 23 24 25 23 24 25 23 24 25 2 3 2 3 2 3 9 21 22 9 21 22 9 21 22 10 13 10 13 10 13 9 14 9 14 8 14 8 14 15 26 15 26 16 27 16 27 4 16 4 16 15 28 15 28 14 28 14 28 -2.1624 178.1492 -70.3254 170.7897 51.1698 179.5478 -0.6366 -179.6816 62.4322 -61.837 -57.3721 -179.5679 64.6893 -178.2201 59.5841 -56.1586 61.8052 -60.3906 -176.1333 -142.7679 36.2403 -20.9321 158.0761 97.2656 -83.7262 54.6396 172.7782 -66.4516 -66.2206 51.918 172.6882 175.475 -66.3864 54.3838 57.7434 -121.9116 177.4107 -2.2444 -63.7906 116.5543 50.8651 -70.6406 174.4606 172.7432 51.2375 -63.6612 -70.7437 167.7507 52.8519 -21.9741 158.8618 100.4835 -78.6807 -144.8875 35.9483 170.304 -9.7908 -8.6725 171.2327 0.8547 -179.0488 -179.9865 0.11 178.8806 -0.8349 -0.2907 179.9939 -179.8554 0.0895 0.0524 179.9973 -179.8542 0.3231 -0.1309 -179.9536 -0.0267 179.7561 -179.9708 -0.188 -179.9621 0.2587 -0.1627 -179.942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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= 9870 NPrTT= 50512 LenC2= 8875 LenP2D= 29185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.60D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00179 0.00294 0.00392 0.00580 0.01023 0.01115 0.01423 0.01718 0.02004 0.02034 0.02040 0.02071 0.02086 0.02094 0.02104 0.02129 0.02776 0.03517 0.03838 0.04429 0.04602 0.04927 0.05139 0.05585 0.05732 0.05795 0.07495 0.08155 0.08453 0.09350 0.09984 0.10197 0.10539 0.10613 0.11134 0.13051 0.15226 0.15774 0.15982 0.15995 0.16001 0.16005 0.16016 0.16040 0.16069 0.16154 0.16457 0.16560 0.17053 0.19730 0.22454 0.23020 0.23322 0.24572 0.25084 0.25231 0.25326 0.25510 0.26639 0.27433 0.27810 0.28519 0.29383 0.29694 0.31659 0.32147 0.32428 0.32510 0.32596 0.32755 0.33473 0.33905 0.34005 0.34050 0.34077 0.34181 0.34264 0.34303 0.34374 0.34392 0.34737 0.35117 0.35954 0.37713 0.39086 0.40824 0.41278 0.44400 0.44743 0.45455 0.47741 0.48984 0.54165 0.81383 1.00177 RFO step: Lambda=-7.48343826D-09. 1 2 3 0.00315978 0.00000713 0.00000000 0.00000656 0.00000151 0.00000151 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 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 D81 D82 D83 2.39206 2.64547 2.80388 2.36398 2.64075 2.77366 2.94718 2.94607 2.92936 2.91419 2.91400 2.08701 2.09312 2.87434 2.09804 2.08923 2.81004 2.70395 2.65821 2.68269 2.08749 2.08224 2.08277 2.67759 2.06948 2.65241 2.06930 2.68654 2.06650 2.08395 2.07672 2.08451 2.07772 2.09145 2.09120 2.01518 2.05822 1.91554 1.93148 1.90217 1.92376 1.87347 1.91640 1.95443 1.89946 1.88204 1.92924 1.91573 1.88086 1.95331 1.90716 1.92445 1.90133 1.92122 1.85348 2.09667 2.12810 2.05831 2.09902 2.10364 2.08051 2.13412 2.06676 2.08230 1.91331 1.93268 1.92402 1.87636 1.90492 1.91177 2.13525 1.93313 2.21474 2.10833 2.11124 2.06361 2.12257 2.05305 2.10755 2.01101 2.17111 2.10106 2.07154 2.09412 2.11752 1.92204 1.82843 1.92603 1.94146 1.90311 1.94210 1.83240 1.94121 1.94027 1.91619 1.91631 1.91591 -0.02298 3.13000 -1.05450 3.13947 1.04743 3.13660 -0.00848 -3.13887 1.07290 -1.06781 -0.97931 -3.11741 1.13005 -3.10634 1.03874 -0.99699 1.06776 -1.07034 -3.10607 -2.58254 0.54344 -0.45091 2.67507 1.63572 -1.52149 1.01582 3.08326 -1.08151 -1.10638 0.96107 3.07949 3.11643 -1.09932 1.01910 1.13425 -1.99531 -3.07537 0.07826 -0.98404 2.16958 0.93827 -1.16920 3.08305 3.05934 0.95187 -1.07906 -1.15145 3.02427 0.99333 -0.44519 2.70359 1.66566 -1.46875 -2.59180 0.55698 3.05600 -0.08858 -0.06968 3.06893 0.01144 -3.12714 -3.13724 0.00736 3.12287 -0.01814 -0.01161 3.13057 -3.13734 -0.00136 0.00136 3.13734 -3.13773 0.00720 0.00329 -3.13496 -0.00580 3.13513 3.14157 -0.00068 -3.13635 0.00591 0.00158 -3.13934 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 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 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00004 -0.00006 0.00002 0.00004 -0.00001 0.00000 0.00014 0.00011 -0.00008 0.00000 0.00000 0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00026 -0.00010 -0.00058 -0.00014 -0.00005 0.00061 0.00011 -0.00007 -0.00004 0.00010 -0.00007 -0.00005 -0.00014 0.00013 -0.00001 -0.00008 0.00005 0.00007 -0.00021 -0.00006 0.00027 -0.00010 0.00007 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00007 0.00003 0.00002 -0.00008 -0.00004 0.00008 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00020 0.00093 0.00147 0.00141 0.00147 -0.00009 -0.00008 0.00000 -0.00001 0.00000 0.00109 0.00094 0.00105 0.00116 0.00101 0.00112 0.00085 0.00069 0.00081 -0.00209 -0.00218 -0.00214 -0.00223 -0.00152 -0.00161 0.00034 0.00036 0.00029 0.00018 0.00020 0.00012 -0.00005 -0.00003 -0.00010 0.00491 0.00568 0.00487 0.00564 0.00502 0.00579 0.00064 0.00075 0.00060 0.00070 0.00081 0.00065 0.00066 0.00077 0.00061 -0.00129 -0.00109 -0.00128 -0.00108 -0.00121 -0.00101 0.00156 0.00152 0.00165 0.00160 0.00019 0.00023 -0.00001 0.00004 -0.00017 -0.00011 0.00003 0.00009 -0.00004 0.00000 -0.00008 -0.00005 -0.00004 -0.00004 -0.00010 -0.00010 0.00007 0.00008 0.00003 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00007 0.00002 0.00004 0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00002 0.00005 0.00010 -0.00005 -0.00006 -0.00006 -0.00003 0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00002 -0.00005 0.00004 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00003 -0.00005 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00009 0.00036 0.00036 0.00039 -0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00004 -0.00005 0.00000 -0.00001 0.00004 -0.00015 -0.00009 -0.00017 -0.00014 -0.00013 -0.00019 -0.00016 -0.00015 -0.00005 -0.00003 -0.00001 -0.00021 -0.00016 -0.00017 -0.00011 -0.00030 -0.00025 0.00007 0.00010 0.00010 0.00007 0.00011 0.00010 0.00005 0.00008 0.00007 -0.00009 -0.00006 -0.00016 -0.00013 -0.00013 -0.00010 0.00005 0.00008 0.00000 0.00003 0.00006 0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00006 0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00004 -0.00003 -0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00004 0.00002 -0.00005 0.00000 0.00003 -0.00001 0.00001 0.00008 0.00013 -0.00003 0.00004 0.00003 0.00003 -0.00001 -0.00005 -0.00001 -0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00027 -0.00005 -0.00048 -0.00019 -0.00010 0.00054 0.00008 -0.00004 0.00001 0.00008 -0.00008 -0.00005 -0.00017 0.00008 0.00003 -0.00007 0.00006 0.00009 -0.00022 -0.00003 0.00025 -0.00011 0.00009 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00004 0.00004 -0.00001 -0.00005 -0.00009 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00024 0.00102 0.00183 0.00177 0.00185 -0.00013 -0.00009 -0.00003 -0.00004 -0.00002 0.00106 0.00093 0.00101 0.00115 0.00103 0.00110 0.00082 0.00069 0.00077 -0.00214 -0.00218 -0.00215 -0.00219 -0.00167 -0.00170 0.00018 0.00021 0.00016 0.00000 0.00003 -0.00002 -0.00010 -0.00006 -0.00011 0.00470 0.00552 0.00471 0.00553 0.00472 0.00555 0.00071 0.00085 0.00069 0.00077 0.00092 0.00075 0.00070 0.00085 0.00069 -0.00137 -0.00115 -0.00143 -0.00121 -0.00134 -0.00111 0.00161 0.00160 0.00165 0.00164 0.00024 0.00026 0.00002 0.00004 -0.00021 -0.00010 0.00002 0.00012 -0.00005 -0.00006 -0.00007 -0.00007 -0.00001 -0.00004 -0.00011 -0.00014 0.00004 0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00002 2.39207 2.64542 2.80388 2.36401 2.64075 2.77367 2.94726 2.94619 2.92933 2.91424 2.91404 2.08703 2.09311 2.87429 2.09803 2.08922 2.80999 2.70396 2.65819 2.68269 2.08751 2.08223 2.08274 2.67761 2.06948 2.65241 2.06931 2.68654 2.06650 2.08394 2.07672 2.08452 2.07772 2.09145 2.09119 2.01519 2.05820 1.91581 1.93143 1.90169 1.92357 1.87336 1.91695 1.95451 1.89943 1.88205 1.92932 1.91565 1.88081 1.95314 1.90724 1.92447 1.90126 1.92129 1.85357 2.09645 2.12807 2.05856 2.09891 2.10373 2.08052 2.13415 2.06674 2.08229 1.91332 1.93265 1.92406 1.87640 1.90490 1.91172 2.13516 1.93322 2.21473 2.10833 2.11124 2.06361 2.12258 2.05305 2.10754 2.01101 2.17110 2.10106 2.07154 2.09412 2.11752 1.92208 1.82843 1.92600 1.94149 1.90312 1.94205 1.83241 1.94119 1.94026 1.91620 1.91631 1.91590 -0.02274 3.13102 -1.05267 3.14124 1.04929 3.13647 -0.00857 -3.13890 1.07286 -1.06783 -0.97824 -3.11648 1.13106 -3.10519 1.03977 -0.99588 1.06858 -1.06965 -3.10530 -2.58468 0.54126 -0.45306 2.67288 1.63405 -1.52319 1.01599 3.08348 -1.08135 -1.10638 0.96110 3.07947 3.11633 -1.09937 1.01899 1.13895 -1.98979 -3.07066 0.08378 -0.97932 2.17513 0.93898 -1.16835 3.08374 3.06011 0.95279 -1.07831 -1.15075 3.02512 0.99402 -0.44656 2.70244 1.66423 -1.46995 -2.59314 0.55587 3.05761 -0.08698 -0.06803 3.07056 0.01169 -3.12688 -3.13722 0.00740 3.12266 -0.01824 -0.01160 3.13069 -3.13739 -0.00141 0.00129 3.13727 -3.13774 0.00716 0.00318 -3.13511 -0.00576 3.13516 -3.14157 -0.00065 -3.13637 0.00590 0.00160 -3.13932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.016096 0.003159 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.279546e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 11 13 13 14 14 15 16 17 17 17 18 18 18 8 12 17 12 15 18 6 8 11 12 7 19 20 9 21 22 10 10 13 14 23 24 25 15 26 16 27 16 28 29 30 31 32 33 34 1.2658 1.3999 1.4838 1.251 1.3974 1.4678 1.5596 1.559 1.5502 1.5421 1.542 1.1044 1.1076 1.521 1.1102 1.1056 1.487 1.4309 1.4067 1.4196 1.1047 1.1019 1.1022 1.4169 1.0951 1.4036 1.095 1.4217 1.0935 1.1028 1.099 1.1031 1.0995 1.1067 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 15 6 6 6 8 8 11 5 5 5 7 7 19 6 6 6 9 9 21 1 1 5 7 7 10 8 8 9 5 5 5 23 23 24 2 2 3 9 9 15 10 10 16 4 4 13 14 14 15 2 2 2 29 29 30 4 4 4 32 32 33 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 17 18 8 11 12 11 12 12 7 19 20 19 20 20 9 21 22 21 22 22 5 10 10 10 13 13 9 14 14 23 24 25 24 25 25 3 5 5 15 26 26 16 27 27 13 16 16 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.461 117.9271 109.7523 110.6656 108.986 110.2236 107.3418 109.8018 111.9808 108.8313 107.833 110.5372 109.7633 107.7656 111.9164 109.2724 110.2627 108.9384 110.0781 106.1967 120.1302 121.9309 117.9326 120.2649 120.5296 119.2042 122.276 118.4167 119.3071 109.6249 110.7343 110.2382 107.5074 109.1437 109.5364 122.3408 110.7603 126.8952 120.7986 120.9653 118.2361 121.6143 117.6312 120.7538 115.2224 124.3952 120.3821 118.6905 119.9845 121.3249 110.1249 104.7613 110.3535 111.2374 109.04 111.2743 104.9885 111.2229 111.1691 109.7898 109.7964 109.7734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 17 17 12 12 12 18 18 15 15 15 8 8 8 11 11 11 12 12 12 6 6 11 11 12 12 6 6 6 8 8 8 12 12 12 6 6 8 8 11 11 5 5 5 19 19 19 20 20 20 6 6 21 21 22 22 1 1 5 5 7 7 13 13 7 7 10 10 8 8 9 9 9 9 26 26 10 10 27 27 4 4 13 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 12 12 17 17 17 15 15 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 5 29 30 31 13 16 32 33 34 7 19 20 7 19 20 7 19 20 1 10 1 10 1 10 23 24 25 23 24 25 23 24 25 2 3 2 3 2 3 9 21 22 9 21 22 9 21 22 10 13 10 13 10 13 9 14 9 14 8 14 8 14 15 26 15 26 16 27 16 27 4 16 4 16 15 28 15 28 14 28 14 -1.3166 179.3358 -60.4186 179.8781 60.0136 179.7139 -0.4859 -179.8442 61.4727 -61.181 -56.11 -178.6145 64.7469 -177.9801 59.5155 -57.1231 61.1784 -61.3261 -177.9647 -147.9687 31.1366 -25.835 153.2703 93.7197 -87.175 58.2021 176.6579 -61.9657 -63.3907 55.0651 176.4415 178.558 -62.9862 58.3903 64.9879 -114.3228 -176.2055 4.4837 -56.3814 124.3079 53.7589 -66.9902 176.6459 175.2873 54.5382 -61.8257 -65.9732 173.2777 56.9138 -25.5075 154.9042 95.4353 -84.153 -148.4992 31.9125 175.0959 -5.0753 -3.9923 175.8365 0.6555 -179.1718 -179.7507 0.4219 178.9273 -1.0391 -0.6654 179.3683 -179.7564 -0.0777 0.0777 179.7563 -179.7786 0.4125 0.1886 -179.6202 -0.3326 179.6297 -180.0013 -0.0391 -179.6997 0.3385 0.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 232.1473999999999 AuxInfo=1/0/N:11,18,17,16,14,7,6,13,9,15,10,8,12,5,1,3,4,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1OCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s7;s8s9;s5;s2s3s5;s9;s10;s4s13;s14s15;s2;s4;s6;s6;s7;s7;s11;s11;s11;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.471936 0.000000 3.443259 2.257241 0.000000 6.359735 7.798166 6.672962 0.000000 2.404069 2.371972 2.477173 6.481702 0.000000 3.576372 2.838452 3.512651 6.074690 1.540056 0.000000 4.174631 3.482071 3.634755 4.809328 2.544113 1.530410 0.000000 1.211336 3.722906 2.845632 5.622336 1.556005 2.527088 2.971624 0.000000 3.634541 4.401460 3.752300 3.604984 2.947006 2.525996 1.501525 2.530804 0.000000 2.364462 4.474430 3.395931 4.147540 2.582350 2.869179 2.534526 1.474827 1.413404 0.000000 2.737559 2.865558 3.450638 7.870901 1.530002 2.530574 3.896807 2.518587 4.373223 3.845895 0.000000 3.257507 1.381198 1.205756 6.837402 1.528546 2.512073 3.012769 2.505198 3.494950 3.279722 2.481362 0.000000 4.790881 5.612800 4.838163 2.312469 4.338927 3.792642 2.499543 3.798157 1.394458 2.430903 5.764191 4.755093 0.000000 2.810821 5.738666 4.293869 3.692565 3.864513 4.262874 3.821079 2.470225 2.439038 1.407514 4.976787 4.452713 2.806237 0.000000 4.996588 6.647706 5.483901 1.369905 5.183521 4.918306 3.790939 4.257481 2.416025 2.783636 6.549816 5.608101 1.409068 2.397678 0.000000 4.200438 6.724174 5.275879 2.465323 5.017696 5.131912 4.331873 3.764471 2.830467 2.439778 6.241809 5.506887 2.461094 1.391625 1.404783 0.000000 5.597719 1.452741 2.670089 8.558127 3.731914 4.205083 4.565708 4.913782 5.432955 5.555845 4.190311 2.409546 6.498327 6.712438 7.495759 7.610971 0.000000 7.062562 8.989995 7.639510 1.450397 7.571351 7.327338 6.149243 6.517325 4.831553 5.078241 8.905873 7.926760 3.660282 4.260269 2.420510 2.871766 9.722068 0.000000 4.469343 2.502151 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13243 0.85922 0.97253 0.84136 1.33189 1.09515 0.98247 0.42018 0.19517 0.34091 1.13233 0.85933 0.94669 0.88313 1.12353 1.14622 1.17403 0.30136 0.33609 0.36449 1.13245 0.85920 0.97443 0.83252 1.16960 1.13876 1.10488 0.38410 0.38523 0.20025 1.13228 0.85938 0.94460 0.88923 0.99005 1.19287 1.26835 0.15040 0.38505 0.43976 1.17428 0.81378 0.72187 0.56835 0.88105 0.88514 0.85433 0.01744 -0.02790 -0.01151 1.17427 0.81416 0.71979 0.66670 0.90459 0.88117 0.88216 0.15941 0.13605 0.15582 1.17420 0.81414 0.71902 0.67842 0.88459 0.89825 0.91390 0.13423 0.16578 0.20991 1.17452 0.81357 0.78604 0.36155 0.93202 0.87520 0.69526 0.08670 0.07475 0.16934 1.17438 0.81373 0.75958 0.38673 0.91990 0.90426 0.76938 -0.11585 -0.19673 0.15007 1.17424 0.81375 0.74688 0.46619 0.90703 0.90901 0.83607 -0.01390 -0.14216 0.18636 1.17420 0.81425 0.72284 0.72138 0.89017 0.91921 0.91903 0.19250 0.18886 0.22982 1.17457 0.81376 0.80274 0.24211 0.77908 0.77327 0.91679 0.11304 0.13977 0.06103 1.17427 0.81397 0.74436 0.57144 0.91219 0.92709 0.82034 0.10574 0.24129 0.24342 1.17438 0.81393 0.75371 0.57091 0.91265 0.94424 0.75776 0.04974 0.18244 0.20070 1.17446 0.81391 0.78213 0.29757 0.80574 0.92005 0.81672 -0.05122 -0.05056 0.15226 1.17426 0.81407 0.74301 0.54010 0.93821 0.89661 0.83080 0.11503 0.08081 0.26391 1.17433 0.81431 0.75325 0.66422 0.91276 0.90838 0.82897 0.16571 0.17589 0.11030 1.17432 0.81427 0.75195 0.68294 0.78144 0.93196 0.93856 0.11467 0.18192 0.16636 0.50918 0.25243 0.51170 0.26338 0.50857 0.25094 0.51113 0.25854 0.51271 0.26248 0.50755 0.24002 0.51131 0.24852 0.51470 0.21799 0.51053 0.21471 0.51896 0.22817 0.51437 0.24574 0.51554 0.25351 0.51267 0.24611 0.51373 0.23989 0.51657 0.25634 0.51630 0.25520 1.7025 3.0038 -0.6992 3.5228 -77.0796 -108.8186 -106.3757 -11.4205 4.5670 0.6500 20.3450 -11.3940 -8.9511 -11.4205 4.5670 0.6500 78.1686 34.2198 0.1151 -0.8180 2.9014 51.9056 1.5491 3.7683 9.3773 -14.6592 -4074.1076 -1099.5459 -663.9191 -126.4066 -25.7462 -63.4150 -49.1995 -47.1700 -28.0807 -972.6163 -915.4364 -269.5380 27.1644 -37.3212 -10.2900 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 0 232.1473999999999 AuxInfo=1/0/N:11,18,17,16,14,7,6,13,9,15,10,8,12,5,1,3,4,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1OCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s7;s8s9;s5;s2s3s5;s9;s10;s4s13;s14s15;s2;s4;s6;s6;s7;s7;s11;s11;s11;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.477996 0.000000 3.408650 2.323437 0.000000 6.460966 8.086801 6.742968 0.000000 2.452330 2.422473 2.501878 6.599450 0.000000 3.672059 2.955789 3.497723 6.156457 1.559579 0.000000 4.255798 3.625309 3.554469 4.916388 2.571074 1.542024 0.000000 1.265822 3.752422 2.802250 5.711392 1.558991 2.550711 2.992101 0.000000 3.706379 4.565534 3.707549 3.685177 2.987436 2.538169 1.521035 2.555580 0.000000 2.409269 4.590521 3.366657 4.224489 2.610273 2.884846 2.560224 1.487010 1.430871 0.000000 2.811061 2.880637 3.565902 7.974700 1.550151 2.557665 3.936583 2.550340 4.417262 3.879097 0.000000 3.258609 1.399921 1.250963 7.008967 1.542125 2.524946 3.020295 2.498364 3.549985 3.327858 2.529977 0.000000 4.855505 5.825444 4.822164 2.376551 4.393714 3.815334 2.542832 3.827693 1.406662 2.447495 5.813884 4.844989 0.000000 2.839277 5.872485 4.308157 3.742701 3.905777 4.284954 3.856978 2.497131 2.459937 1.419616 5.016076 4.533216 2.812136 0.000000 5.075220 6.875254 5.514439 1.397426 5.262589 4.958957 3.850257 4.316665 2.455079 2.830529 6.619936 5.734245 1.416922 2.430456 0.000000 4.242430 6.903133 5.303115 2.493678 5.073746 5.158463 4.377206 3.802964 2.856257 2.464627 6.289871 5.612352 2.463001 1.403595 1.421657 0.000000 5.584166 1.483751 2.721851 8.845701 3.796895 4.321468 4.684435 4.935696 5.578252 5.657827 4.262040 2.438689 6.701298 6.837245 7.716711 7.783628 0.000000 7.129411 9.265818 7.713536 1.467759 7.675168 7.402039 6.256074 6.589008 4.908161 5.141030 8.990309 8.093963 3.725356 4.292681 2.455272 2.890607 10.002035 0.000000 4.545027 2.622610 3.873866 7.050993 2.182634 1.104396 2.189156 3.504265 3.493662 3.954669 2.779399 2.757155 4.682439 5.366587 5.922419 6.217269 3.937678 8.356316 0.000000 3.765801 3.933085 4.432275 6.201092 2.171906 1.107634 2.181688 2.797928 2.837547 3.074133 2.745419 3.474742 3.991848 4.336895 5.029868 5.181534 5.354773 7.393889 1.786907 0.000000 4.677116 3.168290 3.056611 5.279783 2.866373 2.177291 1.110237 3.441727 2.154605 3.106299 4.285445 2.706682 3.008401 4.353313 4.287293 4.844585 3.944679 6.619783 2.486258 3.093037 0.000000 5.228521 4.425860 4.611292 4.925360 3.529210 2.186544 1.105572 3.983168 2.165741 3.415757 4.737987 4.034229 2.692453 4.587354 4.086111 4.873782 5.437584 6.343283 2.545454 2.503864 1.771912 0.000000 2.966524 3.888226 4.493386 7.980910 2.184826 2.778576 4.206010 2.812669 4.575339 4.014891 1.104653 3.489604 5.904439 5.054747 6.649388 6.293965 5.314772 8.957932 3.106657 2.504374 4.794608 4.863804 0.000000 2.560803 3.271812 3.577843 8.446706 2.196934 3.520937 4.756214 2.760745 5.026462 4.232906 1.101872 2.806007 6.410234 5.174751 7.058858 6.534390 4.443638 9.346966 3.804077 3.745726 5.007156 5.656340 1.779525 0.000000 3.881311 2.536982 3.928505 8.701820 2.190830 2.817737 4.257566 3.511647 5.047300 4.741919 1.102154 2.760990 6.436677 5.975562 7.385988 7.195467 3.863509 9.806236 2.586519 3.119288 4.469799 4.944099 1.798202 1.800304 0.000000 5.837553 6.199076 5.445118 2.548172 5.044591 4.197977 2.767853 4.731907 2.182475 3.450662 6.465853 5.405820 1.095123 3.906780 2.162222 3.441723 6.996301 4.013609 4.885631 4.397083 3.114264 2.516468 6.564985 7.163510 6.955273 0.000000 2.474078 6.211872 4.556549 4.659280 4.204683 4.883925 4.716300 2.656657 3.438694 2.157847 5.071246 4.836206 3.906740 1.095029 3.433593 2.177392 7.163842 4.973792 5.951351 4.894154 5.184570 5.524068 5.085445 5.012159 6.109792 5.001578 0.000000 4.885612 7.884033 6.153395 2.788202 6.036780 6.215089 5.470663 4.664945 3.949753 3.450788 7.174854 6.555759 3.460813 2.167972 2.198510 1.093546 8.723075 2.589912 7.285279 6.192874 5.915034 5.949458 7.142642 7.320358 8.129015 4.350179 2.510063 0.000000 5.515943 2.131573 2.714976 9.283214 4.145882 4.987920 5.406050 5.091772 6.091735 5.937843 4.464447 2.730169 7.237200 6.986672 8.111927 8.006757 1.102779 10.335818 4.745974 5.978656 4.710749 6.267753 5.565021 4.369658 4.174570 7.650723 7.160854 8.868216 0.000000 6.437900 2.059157 3.787719 9.693777 4.480025 4.812735 5.290936 5.779968 6.363345 6.539692 4.720655 3.318012 7.485829 7.785496 8.589516 8.729781 1.098952 10.907991 4.195018 5.790772 4.583566 5.902460 5.722509 4.978014 4.082013 7.686781 8.135157 9.700902 1.817085 0.000000 5.907330 2.134667 2.696275 8.319748 4.155316 4.494156 4.482298 5.132524 5.325528 5.578671 4.941491 2.730866 6.282472 6.704754 7.296098 7.490308 1.103074 9.485268 4.197145 5.589744 3.557526 5.182373 5.953858 5.191542 4.668274 6.484156 7.141196 8.424174 1.796266 1.817729 0.000000 8.184635 10.083975 8.596856 2.048880 8.588705 8.195709 6.961964 7.584800 5.720527 6.114947 9.934711 8.972048 4.424884 5.356192 3.326683 3.961416 10.775058 1.099484 9.096135 8.188290 7.286175 6.916994 9.899586 10.342572 10.706358 4.469874 6.068650 3.684021 11.160013 11.649752 10.192749 0.000000 6.999670 9.578642 8.069707 2.134314 7.768487 7.531635 6.548752 6.583519 5.146484 5.198034 8.963597 8.365758 4.098603 4.220173 2.781560 2.876904 10.434076 1.106749 8.537306 7.375811 7.061097 6.647105 8.810033 9.296522 9.839602 4.514812 4.770232 2.383332 10.744074 11.338599 10.016948 1.804921 0.000000 7.023554 9.229848 7.467792 2.133543 7.739589 7.662407 6.534246 6.580624 5.139312 5.195338 9.071353 8.006309 4.093510 4.222023 2.778628 2.878497 9.858741 1.106613 8.629684 7.765828 6.771842 6.777624 9.136276 9.316553 9.913141 4.510629 4.773910 2.387808 10.091223 10.821274 9.317849 1.804882 1.810567 0.000000 0.8906160 0.2268189 0.2111384 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= 205 205 206 206 206 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 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= 9870 NPrTT= 50512 LenC2= 8835 LenP2D= 28979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.67D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 205 205 205 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.557381770888 -842.530835918356 0.026545852531 -842.776689363106 -0.245853444749 -842.815290606893 -0.038601243788 -842.900463666527 -0.085173059634 -842.903771540745 -0.003307874218 -842.904541614137 -0.000770073392 -842.904668163916 -0.000126549779 -842.904677749954 -0.000009586038 -842.904753159743 -0.000075409789 -842.904752954259 0.000000205484 -842.904753543842 -0.000000589583 -842.904753701085 -0.000000157243 -842.904753721162 -0.000000020077 -842.904753722059 -0.000000000897 -842.904753722127 -0.000000000068 -842.904753722164 -0.000000000037 -842.904753722 17 8.398706719075e+02 -4.651467735283e+03 1.627597867327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.69821330e-01 1.18177080e+00 -2.75085772e-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 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 -0.008059825 -0.077726432 0.011884393 -0.005689104 0.002985977 -0.018246334 0.025756598 -0.014066894 0.063997891 0.008963884 0.008817238 -0.000536122 0.003366489 -0.003725904 -0.002065388 -0.005493744 0.007472728 -0.008083010 -0.004695069 0.012511227 -0.003781833 0.001415035 0.068663667 -0.010489345 -0.001225662 0.008045188 -0.002914483 0.000118105 -0.004937136 0.001566143 -0.010594981 -0.008310474 -0.000123844 -0.013081729 0.007143356 -0.052536187 -0.002627558 -0.008010634 0.001962531 -0.001137032 -0.010398771 0.002249802 -0.004465641 0.011101880 -0.004818668 0.002324384 -0.003253612 0.001942368 -0.004098586 0.004553352 -0.001821909 0.003537752 0.012405595 -0.003044648 0.001866961 -0.002264806 0.001822323 0.001313901 -0.002022961 0.001897687 -0.001327893 -0.001931721 -0.001454485 0.000462323 -0.001883648 0.002169807 0.003810413 -0.000817853 -0.004451632 0.000374268 -0.000411229 0.001297755 -0.001638991 0.003907967 -0.000507336 0.001457848 0.003895129 -0.001332453 -0.001317861 0.001206157 -0.000672484 0.005179827 -0.003161689 0.002484684 -0.003946078 -0.000711643 0.005979864 -0.004348453 0.003950120 0.004008834 0.001113873 0.002953072 0.005233988 0.006239777 -0.004300643 0.003015339 0.004481424 -0.007364118 -0.001785779 0.001965343 -0.004312483 0.007152531 0.077726432 0.014454344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.917692388536 -842.918227656859 -0.000535268323 -842.918229316669 -0.000001659810 -842.918229519197 -0.000000202528 -842.918355215011 -0.000125695814 -842.918354818595 0.000000396416 -842.918355549527 -0.000000730932 -842.918355664520 -0.000000114993 -842.918355708081 -0.000000043561 -842.918355710161 -0.000000002080 -842.918355710187 -0.000000000026 -842.918355710228 -0.000000000041 -842.918355710234 -0.000000000006 -842.918355710 13 8.388903440892e+02 -4.616468870660e+03 1.610734148312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 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 -18.809994 -18.805029 -18.763136 -18.744119 -10.029600 -9.980203 -9.977612 -9.959373 -9.953168 -9.934528 -9.927889 -9.913619 -9.912699 -9.910732 -9.909802 -9.909018 -9.907265 -9.884087 -1.010950 -0.980705 -0.940505 -0.931855 -0.793642 -0.759118 -0.709608 -0.699591 -0.663052 -0.657269 -0.646591 -0.600461 -0.575385 -0.559116 -0.534115 -0.520762 -0.484091 -0.475062 -0.456771 -0.441200 -0.431800 -0.422266 -0.415371 -0.407173 -0.405611 -0.392612 -0.387689 -0.384245 -0.375232 -0.368917 -0.362900 -0.354139 -0.346239 -0.337867 -0.332865 -0.328584 -0.325522 -0.321234 -0.305608 -0.295544 -0.289745 -0.283355 -0.274995 -0.259603 -0.229218 -0.227036 -0.203264 -0.194849 -0.085812 -0.050006 -0.043438 0.000957 0.034981 0.039055 0.079416 0.085174 0.092468 0.100135 0.102493 0.106686 0.127544 0.130293 0.138558 0.145139 0.148930 0.151987 0.158216 0.161148 0.163565 0.169282 0.171485 0.178277 0.183063 0.184029 0.193661 0.197547 0.201595 0.209041 0.220452 0.223471 0.224613 0.237939 0.248966 0.252478 0.259231 0.269986 0.273215 0.279902 0.286581 0.288259 0.299639 0.303654 0.306425 0.320707 0.327159 0.338006 0.342543 0.352959 0.359219 0.367683 0.374135 0.376812 0.378109 0.390741 0.399236 0.405225 0.409729 0.432356 0.436495 0.444760 0.448317 0.456349 0.471588 0.490512 0.497105 0.509454 0.522682 0.530198 0.537129 0.560032 0.566611 0.582070 0.584121 0.616525 0.620837 0.636384 0.659282 0.680308 0.707259 0.728972 0.736811 0.755053 0.758694 0.778263 0.790089 0.802781 0.815385 0.835705 0.846737 0.867146 0.873348 0.896820 0.903795 0.929343 0.937914 0.953774 0.972321 1.002597 1.005651 1.032197 1.038622 1.043815 1.047977 1.060879 1.070076 1.087691 1.090163 1.109688 1.124337 1.145822 1.163989 1.176812 1.189579 1.214598 1.222243 1.261073 1.267372 1.278797 1.357848 1.369724 1.448501 1.466910 1.694934 1.723807 1.766758 1.783963 22.304259 22.453674 22.503834 22.504364 22.529060 22.571268 22.602476 22.616648 22.645027 22.678654 22.695673 22.711421 22.737269 22.792822 41.518057 41.542617 41.547955 41.586571 29.115853 29.116364 29.116511 29.116831 15.955949 15.954713 15.956685 15.958240 15.958504 15.956427 15.954224 15.954055 15.953799 15.952232 15.956215 15.956956 15.952874 15.956068 2.484502 2.545382 2.612651 2.824938 1.520804 1.472682 1.569941 1.667686 1.627855 1.629109 1.587132 1.518821 1.452091 1.618999 1.535532 1.692138 1.428086 1.704085 1.338623 1.276950 1.296873 1.174124 1.644229 1.745846 1.200614 1.426348 1.482383 1.424062 1.387068 1.335765 1.277268 1.454012 1.569206 1.558203 1.368916 1.321936 1.366985 1.621620 1.795307 1.897616 1.698422 1.755050 1.689468 2.298907 1.292613 2.294138 1.782243 2.335445 1.901458 2.303896 1.421699 1.851658 1.932830 1.910900 1.278683 1.223108 1.292450 1.321950 1.506460 1.294371 1.266824 1.313954 1.624466 1.327475 1.540062 1.421668 1.569056 1.182563 1.465707 1.237153 1.445244 1.292317 1.383180 1.521588 1.596030 1.182728 1.559932 1.812103 1.227445 1.126616 1.458351 1.318487 1.693069 1.461340 1.511587 1.692048 1.783462 1.587874 1.745628 1.693433 1.927772 1.667296 1.695139 1.662474 1.822750 1.768046 1.868084 1.702537 1.905588 1.535965 2.190881 2.057862 1.881796 1.967675 2.014734 1.984103 1.862715 1.784195 2.289754 1.745889 2.265202 2.038680 1.860733 2.370730 2.563955 2.115735 2.462194 2.141829 2.042867 2.141200 1.892481 2.332089 2.233877 2.624591 2.874124 2.296193 2.084105 2.450432 2.602241 2.267481 2.482709 2.493099 2.598680 2.629518 2.682382 2.624076 2.557828 2.750884 2.684652 2.724477 2.795532 2.699867 2.787403 2.759676 2.816259 2.933569 2.970156 2.814898 2.889436 2.928929 2.518450 2.723193 2.639693 2.745164 2.710195 2.772022 2.714600 2.742824 2.727887 2.700767 2.891596 2.994934 2.795377 2.997769 2.867218 2.817154 2.888567 2.929699 3.312646 2.871804 2.958157 2.952496 5.144224 5.181742 5.376342 5.379595 57.410193 57.399837 57.390864 57.391885 57.410701 57.404400 57.412073 57.406946 57.403987 57.387598 57.397671 57.389151 57.399812 57.385418 105.847129 105.842066 105.841862 105.840027 8.388903440892D+02 PT4818.400S Thu Feb 8 07:33:00 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 O O 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 -0.171313 -0.267191 -0.181424 -0.251975 0.123180 -0.494128 -0.592429 0.031045 0.434551 0.116535 -0.772248 0.183855 -0.554109 -0.360447 0.338932 -0.396812 -0.508123 -0.538403 0.238387 0.224926 0.240485 0.230337 0.224804 0.252437 0.240167 0.267305 0.274767 0.252877 0.239884 0.230946 0.241215 0.246382 0.227088 0.228497 0.00000 -9.98020 -9.97761 -9.95937 -9.95317 -9.93453 -9.92789 -9.91362 -9.91270 -9.91073 -9.90980 -9.90902 -9.90727 -9.88409 -1.01095 -0.98071 -0.94051 -0.93186 -0.79364 -0.75912 -0.70961 -0.69959 -0.66305 -0.65727 -0.64659 -0.60046 -0.57539 -0.55912 -0.53411 -0.52076 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13253 0.85914 0.97584 0.86514 1.32645 1.05546 0.98493 0.43642 0.22336 0.35123 1.13241 0.85927 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0.75297 0.05123 0.18293 0.20224 1.17450 0.81395 0.77980 0.32269 0.79402 0.91168 0.81274 -0.05208 -0.04597 0.15518 1.17430 0.81409 0.74339 0.55320 0.93273 0.88892 0.82177 0.10880 0.07792 0.26339 1.17437 0.81432 0.75150 0.67384 0.90889 0.90632 0.81342 0.17486 0.17382 0.11304 1.17435 0.81431 0.74896 0.68920 0.78853 0.91332 0.93306 0.12287 0.17975 0.17148 0.51168 0.25107 0.51173 0.26441 0.50969 0.24764 0.51271 0.25630 0.50959 0.27232 0.50721 0.24132 0.50899 0.25657 0.51160 0.22866 0.51003 0.21163 0.51507 0.23794 0.50961 0.24423 0.51307 0.25433 0.50998 0.24985 0.51271 0.23946 0.51147 0.26297 0.51134 0.26133 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 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 -0.210509 -0.272373 -0.215423 -0.260135 0.104367 -0.482375 -0.587679 0.037183 0.429704 0.138793 -0.736789 0.206603 -0.550126 -0.359509 0.333490 -0.378514 -0.504384 -0.535825 0.237258 0.223859 0.242671 0.230988 0.218094 0.251468 0.234438 0.259740 0.278343 0.246991 0.246155 0.232604 0.240169 0.247835 0.225565 0.227323 0.00000 6.08860742e-01 1.17011912e+00 -3.83619307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5476 2.9741 -0.9751 3.4916 -75.2607 -109.1299 -106.5624 -12.9914 4.2059 0.9523 21.7237 -12.1456 -9.5781 -12.9914 4.2059 0.9523 80.1044 30.3462 -1.1546 -1.9373 1.1141 57.4670 -1.1379 1.4949 6.2905 -16.4892 -4155.6309 -1088.2109 -665.7630 -168.6764 -25.8626 -54.0382 -30.5818 -42.6944 -20.9538 -1011.0349 -944.7286 -267.4761 35.5408 -35.7310 -8.1631 0 -842.9183557 4.508E-9 9.075E-6 16.1510064,-9.0299275,-7.1210788,-9.658772,3.1270057,0.7080155 C01 [X(C14H16O4)] 0.6088607 1.1701191 -0.3836193 @ 0.000003725 0.000009529 0.000012226 -0.000009592 -0.000000832 0.000010977 -0.000007307 0.000014500 0.000007695 -0.000000474 0.000011804 -0.000009493 0.000010521 0.000025213 -0.000019834 -0.000014147 -0.000029662 0.000001111 0.000003417 0.000002560 -0.000006162 0.000007476 -0.000013988 0.000013096 -0.000001612 0.000002390 -0.000008905 -0.000002960 -0.000002872 0.000008092 -0.000008990 -0.000022727 0.000011215 0.000013167 -0.000017334 0.000007513 -0.000002255 -0.000001619 -0.000007153 0.000000826 0.000006705 0.000002096 -0.000003891 -0.000001360 -0.000000884 0.000007635 0.000011200 0.000001629 0.000005568 -0.000006217 -0.000011754 0.000002720 0.000011100 -0.000002860 -0.000000654 -0.000010404 -0.000004151 0.000000866 -0.000009752 0.000001322 -0.000007613 -0.000003880 -0.000008381 -0.000004554 -0.000007816 -0.000007373 -0.000000237 -0.000013751 0.000007661 0.000006581 -0.000007819 0.000013364 0.000005338 -0.000011405 0.000006250 -0.000004273 0.000001028 -0.000010087 0.000004632 0.000005707 0.000012384 0.000003040 0.000009814 0.000006016 0.000001791 0.000004682 0.000000461 -0.000003583 -0.000003232 -0.000004029 -0.000005903 0.000009561 -0.000009421 -0.000000436 0.000012929 -0.000008279 -0.000000246 0.000009626 -0.000000104 0.000001424 0.000016321 -0.000004239 232.1473999999999 AuxInfo=1/0/N:11,18,17,16,14,7,6,13,9,15,10,8,12,5,1,3,4,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1OCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s7;s8s9;s5;s2s3s5;s9;s10;s4s13;s14s15;s2;s4;s6;s6;s7;s7;s11;s11;s11;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000252022 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:11,18,17,16,14,7,6,13,9,15,10,8,12,5,1,3,4,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1OCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s7;s8s9;s5;s2s3s5;s9;s10;s4s13;s14s15;s2;s4;s6;s6;s7;s7;s11;s11;s11;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16411.inp" -scrdir="/scratch/" chk=000252022-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 000252022 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 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000444 0.000089 0.044729 0.016564 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.137335e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.9260672154 212 496 212 66 66 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 0 232.1473999999999 AuxInfo=1/0/N:11,18,17,16,14,7,6,13,9,15,10,8,12,5,1,3,4,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1OCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s7;s8s9;s5;s2s3s5;s9;s10;s4s13;s14s15;s2;s4;s6;s6;s7;s7;s11;s11;s11;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.477997 0.000000 3.408650 2.323437 0.000000 6.460966 8.086801 6.742967 0.000000 2.452330 2.422474 2.501877 6.599449 0.000000 3.672059 2.955789 3.497723 6.156456 1.559580 0.000000 4.255797 3.625309 3.554468 4.916387 2.571074 1.542024 0.000000 1.265822 3.752422 2.802250 5.711392 1.558990 2.550712 2.992100 0.000000 3.706379 4.565534 3.707549 3.685177 2.987436 2.538168 1.521034 2.555581 0.000000 2.409269 4.590522 3.366657 4.224488 2.610273 2.884846 2.560224 1.487010 1.430872 0.000000 2.811061 2.880637 3.565901 7.974700 1.550151 2.557665 3.936583 2.550339 4.417261 3.879097 0.000000 3.258609 1.399921 1.250962 7.008966 1.542125 2.524947 3.020294 2.498364 3.549985 3.327858 2.529977 0.000000 4.855505 5.825444 4.822164 2.376550 4.393714 3.815334 2.542832 3.827693 1.406662 2.447495 5.813884 4.844989 0.000000 2.839276 5.872485 4.308157 3.742702 3.905775 4.284954 3.856977 2.497130 2.459938 1.419615 5.016075 4.533216 2.812136 0.000000 5.075219 6.875254 5.514438 1.397426 5.262588 4.958957 3.850257 4.316665 2.455080 2.830529 6.619935 5.734245 1.416921 2.430456 0.000000 4.242430 6.903133 5.303116 2.493677 5.073746 5.158463 4.377206 3.802964 2.856257 2.464628 6.289871 5.612352 2.463001 1.403596 1.421656 0.000000 5.584166 1.483751 2.721851 8.845700 3.796895 4.321467 4.684435 4.935696 5.578252 5.657826 4.262039 2.438689 6.701298 6.837244 7.716710 7.783628 0.000000 7.129411 9.265818 7.713535 1.467759 7.675167 7.402039 6.256073 6.589008 4.908161 5.141030 8.990308 8.093963 3.725355 4.292681 2.455271 2.890606 10.002034 0.000000 4.545027 2.622610 3.873866 7.050993 2.182635 1.104395 2.189156 3.504265 3.493662 3.954669 2.779399 2.757155 4.682439 5.366586 5.922419 6.217269 3.937678 8.356316 0.000000 3.765801 3.933085 4.432275 6.201092 2.171906 1.107634 2.181688 2.797929 2.837547 3.074133 2.745418 3.474742 3.991848 4.336894 5.029868 5.181535 5.354773 7.393889 1.786907 0.000000 4.677116 3.168290 3.056611 5.279782 2.866373 2.177291 1.110237 3.441727 2.154604 3.106299 4.285445 2.706681 3.008401 4.353313 4.287293 4.844585 3.944678 6.619782 2.486258 3.093038 0.000000 5.228521 4.425860 4.611292 4.925359 3.529210 2.186544 1.105573 3.983168 2.165740 3.415757 4.737987 4.034229 2.692453 4.587353 4.086111 4.873782 5.437584 6.343282 2.545454 2.503864 1.771913 0.000000 2.966524 3.888226 4.493386 7.980911 2.184827 2.778577 4.206010 2.812669 4.575339 4.014892 1.104653 3.489605 5.904439 5.054747 6.649389 6.293966 5.314772 8.957933 3.106658 2.504375 4.794609 4.863805 0.000000 2.560803 3.271812 3.577843 8.446706 2.196935 3.520938 4.756214 2.760745 5.026462 4.232907 1.101872 2.806007 6.410235 5.174751 7.058858 6.534391 4.443637 9.346966 3.804077 3.745726 5.007156 5.656340 1.779525 0.000000 3.881311 2.536981 3.928504 8.701820 2.190830 2.817737 4.257565 3.511646 5.047299 4.741918 1.102154 2.760990 6.436677 5.975561 7.385988 7.195467 3.863508 9.806235 2.586519 3.119288 4.469798 4.944098 1.798202 1.800303 0.000000 5.837554 6.199076 5.445118 2.548172 5.044591 4.197978 2.767854 4.731907 2.182475 3.450663 6.465853 5.405820 1.095124 3.906781 2.162222 3.441722 6.996301 4.013608 4.885632 4.397084 3.114264 2.516468 6.564986 7.163510 6.955273 0.000000 2.474079 6.211873 4.556549 4.659280 4.204683 4.883926 4.716300 2.656657 3.438694 2.157847 5.071246 4.836206 3.906740 1.095029 3.433593 2.177392 7.163842 4.973792 5.951351 4.894154 5.184570 5.524068 5.085445 5.012160 6.109792 5.001578 0.000000 4.885612 7.884034 6.153395 2.788202 6.036779 6.215089 5.470663 4.664946 3.949753 3.450788 7.174854 6.555759 3.460813 2.167972 2.198510 1.093546 8.723074 2.589911 7.285279 6.192875 5.915034 5.949458 7.142642 7.320358 8.129015 4.350179 2.510062 0.000000 5.515943 2.131573 2.714976 9.283214 4.145883 4.987921 5.406049 5.091772 6.091735 5.937843 4.464447 2.730169 7.237200 6.986671 8.111926 8.006757 1.102779 10.335817 4.745974 5.978656 4.710749 6.267753 5.565021 4.369658 4.174569 7.650723 7.160854 8.868216 0.000000 6.437899 2.059157 3.787718 9.693776 4.480025 4.812734 5.290936 5.779967 6.363345 6.539692 4.720655 3.318012 7.485828 7.785496 8.589516 8.729781 1.098951 10.907990 4.195018 5.790772 4.583566 5.902460 5.722509 4.978014 4.082013 7.686781 8.135157 9.700902 1.817085 0.000000 5.907331 2.134667 2.696275 8.319748 4.155316 4.494157 4.482298 5.132525 5.325528 5.578671 4.941491 2.730866 6.282472 6.704754 7.296098 7.490308 1.103074 9.485268 4.197145 5.589744 3.557526 5.182373 5.953858 5.191542 4.668274 6.484157 7.141196 8.424174 1.796265 1.817728 0.000000 8.184635 10.083975 8.596856 2.048880 8.588704 8.195709 6.961964 7.584801 5.720527 6.114947 9.934710 8.972047 4.424884 5.356193 3.326683 3.961416 10.775057 1.099484 9.096135 8.188290 7.286174 6.916994 9.899586 10.342572 10.706358 4.469873 6.068649 3.684021 11.160012 11.649752 10.192749 0.000000 6.999670 9.578642 8.069706 2.134314 7.768486 7.531634 6.548751 6.583519 5.146484 5.198034 8.963596 8.365758 4.098602 4.220173 2.781559 2.876903 10.434075 1.106749 8.537305 7.375811 7.061096 6.647105 8.810033 9.296522 9.839602 4.514811 4.770231 2.383331 10.744073 11.338598 10.016948 1.804921 0.000000 7.023555 9.229848 7.467793 2.133544 7.739589 7.662408 6.534247 6.580624 5.139312 5.195338 9.071353 8.006309 4.093510 4.222024 2.778628 2.878497 9.858741 1.106614 8.629685 7.765829 6.771842 6.777624 9.136277 9.316554 9.913141 4.510629 4.773910 2.387808 10.091223 10.821274 9.317850 1.804882 1.810567 0.000000 C14H16O4 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 0 232.1473999999999 AuxInfo=1/0/N:11,18,17,16,14,7,6,13,9,15,10,8,12,5,1,3,4,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1OCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s7;s8s9;s5;s2s3s5;s9;s10;s4s13;s14s15;s2;s4;s6;s6;s7;s7;s11;s11;s11;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8906160 0.2268189 0.2111384 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= 9870 NPrTT= 50512 LenC2= 8835 LenP2D= 28979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.67D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.572285939601 -842.463791315422 0.108494624178 -842.763121892284 -0.299330576861 -842.828216306609 -0.065094414325 -842.911498483571 -0.083282176963 -842.917172549190 -0.005674065619 -842.918173391737 -0.001000842547 -842.918389479105 -0.000216087368 -842.918406582580 -0.000017103474 -842.918409676165 -0.000003093585 -842.918409515862 0.000000160303 -842.918410035285 -0.000000519422 -842.918410135966 -0.000000100681 -842.918410181649 -0.000000045683 -842.918410184406 -0.000000002757 -842.918410184560 -0.000000000154 -842.918410184595 -0.000000000035 -842.918410184621 -0.000000000025 -842.918410185 18 8.388899654045e+02 -4.616468366035e+03 1.610733923231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736105. 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= 22578 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= 9.64D-15 1.00D-09 XBig12= 4.86D+02 1.71D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 1.70D+02 2.82D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 5.88D-01 7.66D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 2.60D-04 2.19D-03. 70 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 3.59D-08 1.32D-05. 5 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 2.11D-12 9.98D-08. 3 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 1.00D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 486 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.130 -11.364 149.154 -12.971 -12.779 116.822 398.932 -53.339 310.307 -29.959 -52.174 214.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2427.900S Thu Feb 8 07:43:15 2018 -18.80998 -18.80503 -18.76314 -18.74411 -10.02960 -9.98021 -9.97762 -9.95937 -9.95316 -9.93453 -9.92791 -9.91363 -9.91271 -9.91075 -9.90981 -9.90903 -9.90728 -9.88408 -1.01095 -0.98071 -0.94050 -0.93185 -0.79365 -0.75912 -0.70961 -0.69959 -0.66305 -0.65727 -0.64659 -0.60046 -0.57539 -0.55912 -0.53412 -0.52076 -0.48410 -0.47507 -0.45678 -0.44120 -0.43180 -0.42227 -0.41537 -0.40717 -0.40562 -0.39261 -0.38769 -0.38424 -0.37523 -0.36892 -0.36290 -0.35414 -0.34624 -0.33787 -0.33286 -0.32858 -0.32552 -0.32123 -0.30561 -0.29554 -0.28975 -0.28336 -0.27500 -0.25960 -0.22922 -0.22704 -0.20327 -0.19485 -0.08582 -0.05000 -0.04345 0.00096 0.03498 0.03906 0.07941 0.08518 0.09245 0.10012 0.10249 0.10668 0.12754 0.13029 0.13856 0.14513 0.14893 0.15198 0.15822 0.16115 0.16356 0.16928 0.17149 0.17828 0.18306 0.18403 0.19366 0.19755 0.20159 0.20904 0.22044 0.22348 0.22461 0.23793 0.24897 0.25250 0.25924 0.26999 0.27315 0.27989 0.28656 0.28825 0.29964 0.30364 0.30642 0.32072 0.32714 0.33802 0.34253 0.35296 0.35919 0.36768 0.37412 0.37677 0.37810 0.39073 0.39924 0.40516 0.40975 0.43235 0.43651 0.44478 0.44832 0.45634 0.47158 0.49050 0.49709 0.50945 0.52267 0.53022 0.53713 0.56006 0.56661 0.58206 0.58411 0.61651 0.62083 0.63633 0.65922 0.68032 0.70723 0.72896 0.73683 0.75505 0.75870 0.77824 0.79010 0.80279 0.81538 0.83570 0.84673 0.86713 0.87334 0.89684 0.90380 0.92933 0.93792 0.95377 0.97231 1.00259 1.00563 1.03218 1.03862 1.04380 1.04798 1.06087 1.07008 1.08765 1.09017 1.10968 1.12432 1.14583 1.16398 1.17682 1.18958 1.21460 1.22225 1.26109 1.26735 1.27878 1.35781 1.36975 1.44849 1.46692 1.69495 1.72383 1.76675 1.78396 22.30425 22.45367 22.50383 22.50436 22.52905 22.57126 22.60247 22.61665 22.64502 22.67864 22.69567 22.71141 22.73726 22.79281 41.51807 41.54262 41.54795 41.58657 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 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 -0.210519 -0.272394 -0.215457 -0.260158 0.104248 -0.482667 -0.587466 0.037286 0.429769 0.138462 -0.736601 0.206715 -0.549977 -0.359399 0.333536 -0.378602 -0.504303 -0.535815 0.237281 0.223922 0.242685 0.230977 0.218070 0.251456 0.234388 0.259703 0.278301 0.247001 0.246125 0.232582 0.240139 0.247832 0.225561 0.227321 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 O O O C C C C C C C C C C C C C C -0.210519 -0.272394 -0.215457 -0.260158 0.104248 -0.021465 -0.113804 0.037286 0.429769 0.138462 -0.032688 0.206715 -0.290274 -0.081098 0.333536 -0.131601 0.214543 0.164899 0.00000 5.94437110e-01 -1.10539728e+00 5.58768069e-01 2.37130401e+02 -1.13643431e+01 1.49154008e+02 -1.29712543e+01 -1.27791155e+01 1.16822486e+02 -16.6459 -6.0327 0.0006 0.0007 0.0009 9.4848 11.6918 31.4513 72.8442 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 -14.8091 31.3221 72.8249 80.6897 83.4771 117.0285 120.9955 160.5123 175.0656 192.9222 217.0760 223.9109 242.3098 264.4106 273.5155 300.6858 317.7475 326.6753 327.9476 366.1279 435.2133 459.8369 476.5588 508.7993 530.1506 564.9532 581.9679 628.6070 670.6217 704.6435 711.1614 726.3062 758.5287 778.2153 829.5767 866.7525 877.9088 894.9073 914.4334 936.1629 959.7727 981.2663 995.8358 1011.2104 1042.8522 1085.0868 1091.5019 1112.0435 1113.1318 1136.0824 1137.9929 1145.4817 1147.5802 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