Gaussian 09 GINC-KIMIK2032 CBGUSER 000078203 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 231.1223609999999 0 1 AuxInfo=1/0/N:17,15,16,11,13,12,14,7,9,8,10,6,4,5,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,17.4/rA:32P4O1OC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22657.inp" -scrdir="/scratch/" chk=000078203.chk nprocshared=4 mem=7GB #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 000078203 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 31 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 30.9737634 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 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 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 1 1 1 1 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 2 4 5 6 6 17 7 9 8 10 18 19 11 20 12 21 13 22 14 23 15 24 16 25 15 26 16 27 28 29 30 31 32 1.5196 1.7663 1.7848 1.8188 1.4226 1.4206 1.395 1.3949 1.3858 1.3859 1.0933 1.0947 1.3948 1.0862 1.3949 1.0848 1.395 1.084 1.3949 1.0851 1.3948 1.0861 1.3947 1.0861 1.3949 1.0861 1.3949 1.0861 1.0861 1.0861 1.0943 1.0943 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 6 1 1 7 1 1 8 1 1 1 3 3 18 4 4 11 5 5 12 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 3 3 3 30 30 31 1 1 1 1 1 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 5 6 5 6 6 17 7 9 9 8 10 10 3 18 19 18 19 19 11 20 20 12 21 21 13 22 22 14 23 23 15 24 24 16 25 25 15 26 26 16 27 27 13 28 28 14 29 29 30 31 32 31 32 32 113.0026 113.2968 106.4602 107.8755 109.2377 106.7306 111.5098 120.0165 119.9822 120.0014 119.3561 119.3211 121.3228 104.8953 111.7081 109.7517 109.7133 110.3998 110.2558 120.0001 120.4537 119.5459 119.3437 121.32 119.336 119.9942 121.518 118.4861 119.3257 121.2665 119.4078 119.9996 119.9992 120.0012 119.9951 120.0044 120.0005 119.9984 120.016 119.9855 120.0039 120.0005 119.9955 120.0064 119.9942 119.9993 120.0088 119.9983 119.9929 110.4989 110.4858 108.37 110.1597 108.6415 108.6233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 6 6 2 2 4 4 6 6 2 2 2 4 4 4 5 5 5 17 17 17 6 6 6 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 4 4 20 20 5 5 21 21 4 4 22 22 5 5 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 17 17 17 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 7 9 7 9 7 9 8 10 8 10 8 10 3 18 19 3 18 19 3 18 19 1 18 19 30 31 32 11 20 11 20 13 22 13 22 12 21 12 21 14 23 14 23 15 24 15 24 16 25 16 25 15 26 15 26 16 27 16 27 13 28 13 28 14 29 14 29 11 28 11 28 12 29 12 29 -36.0497 143.9282 89.9917 -90.0304 -154.3557 25.6221 -174.1347 5.8368 59.9973 -120.0312 -57.2899 122.6815 58.4051 177.1938 -60.1984 -179.2728 -60.484 62.1238 -62.8894 55.8993 178.5071 -179.8128 60.063 -61.6476 60.8294 -61.3419 179.7587 179.9814 -0.2107 0.0036 179.8115 -179.9759 0.5107 0.002 -179.5114 179.9809 0.1832 0.01 -179.7877 -179.9792 0.1129 -0.0083 -179.9162 -0.0051 179.9388 -179.8148 0.1292 -0.0133 -179.9502 179.7884 -0.1485 -0.0059 -179.8823 179.5221 -0.3542 0.01 -179.9866 179.9196 -0.077 0.0012 179.9572 -179.9427 0.0132 0.0152 -179.9896 179.9521 -0.0527 0.0043 -179.9517 179.8807 -0.0753 -0.0136 179.9913 179.9831 -0.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46761 LenC2= 8534 LenP2D= 27476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.09D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00174 0.00357 0.00954 0.01333 0.01778 0.02005 0.02080 0.02143 0.02153 0.02155 0.02157 0.02158 0.02160 0.02162 0.02170 0.02184 0.02193 0.02221 0.02266 0.02338 0.02387 0.02515 0.04934 0.05191 0.06574 0.06995 0.08032 0.10505 0.10798 0.11195 0.12688 0.14741 0.15283 0.15859 0.15976 0.15994 0.15999 0.16000 0.16006 0.16039 0.16051 0.16243 0.16417 0.16626 0.16905 0.18046 0.20097 0.21952 0.21998 0.22006 0.22074 0.22303 0.22958 0.23654 0.24518 0.25728 0.27386 0.28127 0.29823 0.34292 0.34360 0.34391 0.34541 0.34770 0.35264 0.35267 0.35271 0.35271 0.35273 0.35288 0.35381 0.35431 0.35731 0.36191 0.40991 0.42319 0.42459 0.42770 0.43503 0.45244 0.46384 0.46512 0.46530 0.46608 0.46626 0.47064 0.48117 0.50505 0.62890 RFO step: Lambda=-7.97277269D-08. 1 2 0.00152788 0.00000090 0.00000065 0.00000010 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 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 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 3.07027 3.54857 3.53404 3.64047 2.72196 2.79218 2.67297 2.67341 2.67255 2.67364 2.08421 2.10035 2.67066 2.07244 2.67081 2.07120 2.67114 2.07270 2.66935 2.07162 2.67301 2.07033 2.67287 2.07021 2.67393 2.07031 2.67337 2.07021 2.07089 2.07085 2.08994 2.09623 2.07902 1.93561 1.96010 1.98974 1.88790 1.81939 1.86284 1.97730 2.02925 2.14965 2.10428 2.14954 2.03058 2.10297 1.98317 1.89664 1.83365 1.86626 1.97321 1.90963 2.08740 2.07108 2.12463 2.08748 2.11065 2.08459 2.08751 2.10981 2.08559 2.08869 2.07718 2.11720 2.09590 2.09213 2.09515 2.09638 2.09149 2.09526 2.09530 2.09239 2.09547 2.09546 2.09170 2.09602 2.09595 2.09450 2.09272 2.09518 2.09322 2.09473 1.94055 1.92656 1.83881 1.90487 1.93288 1.91963 0.14011 -3.00540 2.29679 -0.84872 -2.00851 1.12916 -2.77545 0.35138 1.36591 -1.79045 -0.58289 2.54394 1.26157 -2.94641 -0.90408 -2.90867 -0.83347 1.20886 -0.91296 1.16225 -3.07861 -1.25548 2.93519 0.83250 1.03526 -1.08142 3.13012 3.13251 -0.02232 -0.00527 3.12308 -3.13048 0.03636 0.00703 -3.10932 -3.13795 0.03628 0.01900 -3.08996 3.13510 -0.02231 -0.02083 3.10494 -0.00111 3.13810 -3.12904 0.01017 -0.00347 -3.13360 3.10598 -0.02416 -0.00242 -3.13692 3.11428 -0.02023 0.00712 -3.13938 -3.11828 0.01840 0.00568 3.14110 -3.13352 0.00190 -0.01010 -3.14042 3.12001 -0.01030 -0.00391 -3.13933 3.13059 -0.00484 0.00826 3.13856 -3.12841 0.00190 0.00003 0.00000 -0.00001 -0.00007 0.00001 0.00009 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00005 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00007 0.00002 0.00003 0.00002 0.00001 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00012 -0.00008 -0.00013 0.00005 0.00002 0.00002 -0.00002 -0.00006 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00018 0.00001 -0.00006 0.00000 0.00012 -0.00026 0.00012 0.00005 -0.00004 -0.00001 -0.00016 0.00011 0.00005 -0.00027 0.00003 0.00013 -0.00008 0.00017 0.00002 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00005 0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00006 -0.00005 0.00001 0.00002 -0.00003 0.00031 0.00043 0.00044 0.00056 0.00021 0.00032 -0.00098 -0.00121 -0.00121 -0.00145 -0.00123 -0.00146 -0.00107 -0.00132 -0.00121 -0.00080 -0.00105 -0.00095 -0.00085 -0.00110 -0.00100 -0.00010 0.00007 -0.00001 -0.00012 -0.00016 -0.00013 0.00012 0.00006 0.00001 -0.00005 -0.00015 -0.00019 -0.00003 -0.00007 -0.00020 -0.00035 0.00005 -0.00010 0.00017 0.00012 -0.00006 -0.00012 0.00003 0.00002 0.00008 0.00008 -0.00002 0.00004 0.00013 0.00018 0.00002 0.00005 0.00006 0.00008 0.00005 -0.00001 0.00010 0.00004 -0.00003 -0.00005 -0.00003 -0.00005 0.00001 0.00005 -0.00005 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00007 0.00004 0.00000 0.00007 0.00004 0.00003 -0.00020 0.00005 0.00019 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00007 0.00007 -0.00014 0.00000 0.00033 -0.00017 -0.00001 -0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00004 -0.00017 0.00013 0.00014 0.00012 -0.00012 -0.00009 0.00001 0.00000 -0.00001 0.00002 0.00005 -0.00007 0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00006 -0.00012 0.00009 0.00009 0.00003 0.00069 0.00074 0.00073 0.00078 0.00069 0.00074 -0.00001 0.00015 0.00003 0.00019 -0.00026 -0.00010 0.00025 0.00038 0.00041 0.00031 0.00044 0.00047 0.00038 0.00052 0.00054 -0.00041 -0.00055 -0.00045 -0.00054 -0.00058 -0.00051 0.00004 0.00013 -0.00001 0.00008 -0.00012 0.00004 -0.00007 0.00010 0.00005 0.00022 -0.00012 0.00005 -0.00007 -0.00003 0.00009 0.00013 0.00004 0.00001 -0.00005 -0.00007 0.00005 0.00007 -0.00012 -0.00010 0.00011 0.00004 -0.00006 -0.00012 0.00001 -0.00002 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-0.00082 -0.00093 -0.00080 -0.00049 -0.00061 -0.00048 -0.00047 -0.00059 -0.00045 -0.00052 -0.00048 -0.00046 -0.00065 -0.00074 -0.00064 0.00017 0.00019 0.00000 0.00003 -0.00027 -0.00015 -0.00010 0.00003 -0.00015 -0.00012 -0.00007 -0.00005 0.00010 0.00008 0.00002 0.00001 0.00006 0.00003 0.00003 0.00000 0.00003 0.00011 0.00001 0.00009 0.00013 0.00009 0.00000 -0.00004 0.00006 -0.00003 0.00008 -0.00002 -0.00003 -0.00011 0.00000 -0.00007 0.00006 0.00001 -0.00002 -0.00007 -0.00006 0.00001 -0.00003 0.00005 -0.00011 -0.00005 -0.00001 0.00005 3.07036 3.54849 3.53399 3.64014 2.72206 2.79239 2.67301 2.67339 2.67251 2.67363 2.08423 2.10028 2.67065 2.07244 2.67082 2.07121 2.67114 2.07269 2.66933 2.07161 2.67302 2.07033 2.67285 2.07021 2.67390 2.07031 2.67339 2.07021 2.07089 2.07085 2.08991 2.09622 2.07899 1.93572 1.96018 1.98954 1.88790 1.81983 1.86241 1.97740 2.02927 2.14964 2.10427 2.14941 2.03070 2.10298 1.98273 1.89680 1.83392 1.86630 1.97326 1.90957 2.08740 2.07113 2.12458 2.08751 2.11069 2.08453 2.08753 2.10979 2.08559 2.08867 2.07719 2.11721 2.09591 2.09213 2.09515 2.09635 2.09149 2.09530 2.09530 2.09237 2.09550 2.09547 2.09172 2.09599 2.09594 2.09449 2.09273 2.09519 2.09324 2.09471 1.94050 1.92656 1.83865 1.90496 1.93299 1.91963 0.14111 -3.00424 2.29796 -0.84738 -2.00762 1.13022 -2.77644 0.35032 1.36472 -1.79170 -0.58439 2.54238 1.26075 -2.94734 -0.90488 -2.90917 -0.83408 1.20838 -0.91343 1.16166 -3.07906 -1.25600 2.93470 0.83204 1.03460 -1.08215 3.12948 3.13268 -0.02212 -0.00527 3.12311 -3.13075 0.03621 0.00693 -3.10928 -3.13809 0.03616 0.01892 -3.09001 3.13519 -0.02223 -0.02081 3.10495 -0.00104 3.13813 -3.12901 0.01017 -0.00344 -3.13350 3.10599 -0.02407 -0.00229 -3.13683 3.11428 -0.02026 0.00719 -3.13941 -3.11820 0.01838 0.00565 3.14100 -3.13352 0.00182 -0.01004 -3.14041 3.11999 -0.01038 -0.00397 -3.13933 3.13056 -0.00479 0.00815 3.13851 -3.12842 0.00194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000015 0.005673 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.324960e-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 1 1 1 1 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 2 4 5 6 6 17 7 9 8 10 18 19 11 20 12 21 13 22 14 23 15 24 16 25 15 26 16 27 28 29 30 31 32 1.6247 1.8778 1.8701 1.9265 1.4404 1.4776 1.4145 1.4147 1.4143 1.4148 1.1029 1.1115 1.4133 1.0967 1.4133 1.096 1.4135 1.0968 1.4126 1.0963 1.4145 1.0956 1.4144 1.0955 1.415 1.0956 1.4147 1.0955 1.0959 1.0958 1.1059 1.1093 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 4 4 5 6 1 1 7 1 1 8 1 1 1 3 3 18 4 4 11 5 5 12 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 3 3 3 30 30 31 1 1 1 1 1 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 5 6 5 6 6 17 7 9 9 8 10 10 3 18 19 18 19 19 11 20 20 12 21 21 13 22 22 14 23 23 15 24 24 16 25 25 15 26 26 16 27 27 13 28 28 14 29 29 30 31 32 31 32 32 110.9024 112.3054 114.0035 108.1688 104.2434 106.7327 113.2908 116.2673 123.1656 120.5666 123.1598 116.3434 120.4914 113.6272 108.6693 105.0605 106.929 113.0566 109.414 119.5994 118.6639 121.7322 119.604 120.9315 119.4384 119.6054 120.8832 119.4958 119.673 119.0138 121.3068 120.0862 119.8702 120.0435 120.1138 119.8336 120.0493 120.0517 119.8852 120.0618 120.0608 119.8455 120.0932 120.089 120.0059 119.9041 120.0449 119.9329 120.019 111.1854 110.384 105.3562 109.1409 110.7458 109.9865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 5 5 6 6 2 2 4 4 6 6 2 2 2 4 4 4 5 5 5 17 17 17 6 6 6 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 4 4 20 20 5 5 21 21 4 4 22 22 5 5 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 17 17 17 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 7 9 7 9 7 9 8 10 8 10 8 10 3 18 19 3 18 19 3 18 19 1 18 19 30 31 32 11 20 11 20 13 22 13 22 12 21 12 21 14 23 14 23 15 24 15 24 16 25 16 25 15 26 15 26 16 27 16 27 13 28 13 28 14 29 14 29 11 28 11 28 12 29 12 8.0278 -172.1967 131.5964 -48.6281 -115.0794 64.6961 -159.0217 20.1327 78.2606 -102.585 -33.3974 145.757 72.2826 -168.8168 -51.8001 -166.6547 -47.7541 69.2626 -52.3086 66.592 -176.3913 -71.9339 168.1738 47.6985 59.3158 -61.9606 179.3424 179.4798 -1.2788 -0.3019 178.9395 -179.3634 2.0832 0.4028 -178.1506 -179.791 2.0788 1.0884 -177.0418 179.6278 -1.2785 -1.1937 177.9 -0.0635 179.8 -179.2808 0.5826 -0.1987 -179.5423 177.9596 -1.384 -0.1385 -179.7326 178.4352 -1.1589 0.4082 -179.8733 -178.6641 1.0544 0.3255 179.972 -179.5377 0.1087 -0.5787 -179.9325 178.7635 -0.5904 -0.2238 -179.8706 179.3695 -0.2773 0.4732 179.8265 -179.2446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.1223609999999 AuxInfo=1/0/N:17,15,16,11,13,12,14,7,9,8,10,6,4,5,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,17.4/rA:32P4O1OC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.519586 0.000000 2.581088 2.958535 0.000000 1.766312 2.743487 4.112138 0.000000 1.784752 2.764003 3.154410 2.870623 0.000000 1.818763 2.680161 1.422636 2.923135 2.891734 0.000000 2.744287 3.167760 5.259332 1.394999 3.662749 4.187142 0.000000 2.744256 4.019441 3.722390 3.360371 1.385831 3.338465 4.299165 0.000000 2.743708 3.936318 4.539342 1.394863 3.662577 3.169670 2.416108 3.664545 0.000000 2.743801 3.072972 3.848186 3.918243 1.385863 3.960901 4.369732 2.416195 4.914042 0.000000 4.043501 4.528829 6.488945 2.416068 4.874845 5.293475 1.394835 5.273442 2.789878 5.624129 0.000000 4.043528 5.162434 4.770100 4.650320 2.400154 4.628663 5.423452 1.394863 4.935754 2.790017 6.319571 0.000000 4.043193 5.096139 5.920552 2.416015 4.874844 4.531727 2.789764 4.770409 1.394993 6.056852 2.416001 5.906506 0.000000 4.043141 4.465189 4.868811 5.068058 2.400003 5.095770 5.479520 2.789678 5.922777 1.394912 6.614987 2.416004 6.986704 0.000000 4.556026 5.336411 6.767708 2.789714 5.379367 5.433467 2.415866 5.472269 2.416094 6.358088 1.394772 6.532457 1.394894 7.290507 0.000000 4.555981 5.342345 5.260833 5.368520 2.771228 5.369666 5.931648 2.415765 5.931737 2.416137 6.921777 1.394690 6.922008 1.394947 7.367165 0.000000 3.910910 4.282608 1.420601 5.266054 4.448793 2.350328 6.490660 4.760975 5.432114 5.157440 7.635532 5.701599 6.758870 6.036501 7.750971 6.276288 0.000000 2.444192 3.626927 2.066012 3.164253 3.081742 1.093271 4.543258 3.044392 2.987794 4.321062 5.493932 4.283857 4.297703 5.268132 5.394212 5.252788 2.606735 0.000000 2.419097 2.924638 2.075577 3.148444 3.848018 1.094721 4.311570 4.352632 3.285641 4.873115 5.305534 5.680966 4.511672 6.088864 5.388041 6.429274 2.630147 1.795096 0.000000 2.890626 2.844560 5.393181 2.159132 3.693455 4.543830 1.086205 4.590439 3.403456 4.062080 2.149334 5.615566 3.875941 5.192583 3.397115 5.871942 6.713540 5.076359 4.710431 0.000000 2.893852 4.357324 3.778719 3.158787 2.158802 3.105358 4.277699 1.084847 3.046299 3.403641 5.091199 2.145990 4.111324 3.874469 5.022172 3.394316 4.642750 2.513917 4.022441 4.805791 0.000000 2.908053 4.239905 4.084016 2.168308 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74216 1.22740 0.95306 1.02596 1.00225 0.40003 1.83310 1.83277 1.83377 0.16369 0.16405 0.16375 0.62422 0.61458 0.61459 0.29521 0.34039 0.14270 1.13251 0.85921 0.94628 1.02221 1.20515 1.17251 1.01398 0.46752 0.47326 0.35693 1.13230 0.85944 0.94180 0.89165 1.05762 1.13424 1.25327 0.24503 0.29471 0.41233 1.17423 0.81391 0.73430 0.57847 0.91275 0.84145 0.92158 -0.00108 0.14636 -0.05858 1.17425 0.81394 0.73632 0.55836 0.87233 0.86500 0.93471 0.06793 0.09860 -0.06073 1.17423 0.81416 0.73253 0.70588 0.78792 0.93977 0.94920 0.05988 0.19241 0.16533 1.17437 0.81399 0.75688 0.53164 0.89472 0.79178 0.93767 0.04072 0.15236 0.22081 1.17433 0.81399 0.75442 0.50573 0.86153 0.84790 0.92992 0.15639 0.11653 0.08836 1.17434 0.81400 0.75423 0.51949 0.90557 0.81678 0.91249 0.06506 0.22057 0.10619 1.17436 0.81400 0.75663 0.53792 0.83361 0.83256 0.96304 0.07928 0.10157 0.23928 1.17438 0.81411 0.75748 0.50553 0.89983 0.80840 0.91563 0.05763 0.21468 0.06189 1.17437 0.81409 0.75583 0.50906 0.84690 0.83974 0.94007 0.09214 0.12725 0.15022 1.17437 0.81409 0.75564 0.51264 0.89739 0.80358 0.92532 0.05221 0.16187 0.15399 1.17438 0.81411 0.75706 0.50543 0.85455 0.84010 0.92942 0.16170 0.13361 0.04031 1.17440 0.81412 0.75863 0.51906 0.91564 0.80013 0.90455 0.16295 0.18230 -0.00318 1.17440 0.81412 0.75830 0.51666 0.85459 0.84700 0.91932 0.17518 0.19320 -0.01983 1.17430 0.81430 0.75190 0.64544 0.95799 0.80457 0.90191 0.20020 0.09769 0.15452 0.51918 0.28709 0.51177 0.23050 0.51566 0.20442 0.52373 0.24562 0.52389 0.24793 0.51380 0.19176 0.51932 0.23983 0.52059 0.24473 0.52025 0.24219 0.51986 0.24131 0.51980 0.24091 0.52010 0.24309 0.51903 0.27324 0.51997 0.28276 0.51670 0.23953 -1.0629 -1.2160 -5.2875 5.5287 -94.4933 -99.0927 -107.5995 -0.1610 -0.5860 -12.3985 5.9018 1.3025 -7.2043 -0.1610 -0.5860 -12.3985 -34.0420 8.7365 -32.1163 28.8910 -46.9159 -3.0891 -4.7116 -34.8685 -20.4881 0.2781 -3145.7246 -1767.8570 -813.0315 35.7446 53.8663 9.2318 -20.9481 10.0084 -28.2965 -766.9931 -634.6608 -464.4927 -28.3906 -41.3527 -24.0365 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 0 231.1223609999999 AuxInfo=1/0/N:17,15,16,11,13,12,14,7,9,8,10,6,4,5,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,17.4/rA:32P4O1OC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624718 0.000000 2.830230 3.573144 0.000000 1.877821 2.888411 4.303959 0.000000 1.870136 2.905780 3.363587 3.035407 0.000000 1.926451 2.982851 1.440400 3.002924 3.046823 0.000000 2.806768 3.099633 5.307999 1.414475 4.157892 3.996315 0.000000 2.896697 4.196950 3.505538 3.762110 1.414254 3.374546 5.080035 0.000000 2.904173 4.208296 4.850038 1.414709 3.498959 3.573370 2.457110 3.724662 0.000000 2.801322 3.160550 4.429642 3.909569 1.414829 4.265780 4.737595 2.456102 4.519238 0.000000 4.141078 4.502405 6.545830 2.443928 5.331751 5.164384 1.413254 6.099855 2.831992 5.899813 0.000000 4.199907 5.325527 4.657881 5.010164 2.443859 4.741286 6.277525 1.413330 4.856396 2.830452 7.228045 0.000000 4.207867 5.325309 6.180803 2.444420 4.837605 4.844806 2.832365 5.030893 1.413504 5.727582 2.451497 6.039114 0.000000 4.134708 4.555575 5.387174 5.120602 2.444545 5.410764 6.003260 2.831849 5.487050 1.412558 7.058978 2.450634 6.627987 0.000000 4.696740 5.444224 6.917294 2.821007 5.612003 5.514457 2.449965 6.080593 2.450180 6.324848 1.414494 7.127428 1.414983 7.334877 0.000000 4.689745 5.472159 5.485187 5.578049 2.821628 5.606565 6.670821 2.450309 5.627402 2.449213 7.649493 1.414423 6.762406 1.414685 7.691532 0.000000 3.360494 3.400831 1.477559 5.024358 4.068025 2.437410 5.754290 4.550667 5.864577 4.788669 7.083446 5.605427 7.172823 5.800977 7.702316 6.158951 0.000000 2.507570 3.870858 2.053378 3.059949 3.279197 1.102917 4.231264 3.200835 3.165060 4.650039 5.203431 4.545042 4.382055 5.657735 5.264548 5.615958 3.355736 0.000000 2.461559 3.107570 2.136370 3.201419 3.972273 1.111458 3.863306 4.444100 3.912999 5.091372 4.964492 5.827520 5.002378 6.333969 5.447500 6.644928 2.659073 1.807398 0.000000 2.864118 2.548699 5.322965 2.166019 4.351899 4.146318 1.096689 5.474542 3.439356 4.734331 2.197806 6.665680 3.928648 6.072887 3.454917 6.919038 5.481807 4.639903 3.899506 0.000000 3.065350 4.556273 3.160814 3.741977 2.189726 2.959264 5.141607 1.096030 3.485388 3.453327 6.084659 2.172892 4.771932 3.927338 5.932944 3.439009 4.452527 2.478335 4.022650 5.643902 0.000000 3.070751 4.593489 4.531420 2.190286 3.204975 3.442618 3.454701 3.021634 1.096824 4.370002 3.928525 4.089290 2.174325 5.163040 3.440354 5.045153 5.728015 2.804680 4.025705 4.346413 2.617523 0.000000 2.867697 2.651322 4.777425 3.963222 2.169809 4.537439 4.484493 3.440485 4.842897 1.096257 5.686010 3.926290 5.973314 2.192347 6.334662 3.451097 4.858740 5.105030 5.178247 4.254317 4.348362 4.925923 0.000000 4.982846 5.056869 7.392972 3.437231 6.243590 6.031390 2.177108 7.108429 3.927550 6.682335 1.095570 8.222772 3.444150 7.856689 2.180087 8.553953 7.785685 6.164661 5.709213 2.535767 7.137946 5.024024 6.328198 0.000000 5.072819 6.305424 5.169846 5.767536 3.436812 5.330095 7.096008 2.176733 5.403437 3.925872 7.963548 1.095511 6.505581 3.443347 7.709060 2.180037 6.237283 4.957281 6.429878 7.570531 2.497122 4.492117 5.021586 8.996617 0.000000 5.081059 6.318018 6.813444 3.437785 5.482602 5.541777 3.927903 5.423416 2.177485 6.409806 3.444178 6.294152 1.095558 7.158287 2.180715 7.104130 7.930100 4.903512 5.768691 5.024135 5.065979 2.499492 6.780356 4.349182 6.595518 0.000000 4.976476 5.124569 6.305621 5.934441 3.437448 6.362610 6.658401 3.927335 6.381926 2.176162 7.685598 3.443648 7.449457 1.095506 8.042311 2.180739 6.550546 6.687617 7.230793 6.624197 5.022717 6.145911 2.527482 8.391811 4.348897 8.003463 0.000000 5.792361 6.496706 7.970895 3.916873 6.666192 6.558499 3.442543 7.079884 3.442158 7.341181 2.179929 8.066361 2.179275 8.294438 1.095867 8.621817 8.767086 6.256051 6.443528 4.364235 6.908090 4.342719 7.341860 2.511030 8.595079 2.510136 8.966926 0.000000 5.785359 6.526241 6.455276 6.626535 3.917474 6.657869 7.704558 3.442282 6.595388 3.441885 8.630760 2.179063 7.660757 2.180225 8.613422 1.095846 7.108660 6.625712 7.711481 7.962717 4.341200 5.969590 4.359455 9.525704 2.509825 7.916965 2.512219 9.499092 0.000000 2.941407 2.577999 2.141819 4.715998 3.645019 2.721765 5.318116 4.429722 5.730653 4.107067 6.706891 5.448146 7.037713 5.190888 7.455957 5.777816 1.105947 3.753743 2.967201 4.909004 4.577024 5.711596 3.990501 7.348898 6.233021 7.878921 5.833988 8.534801 6.744297 0.000000 3.851549 3.744621 2.134352 5.290497 4.914298 2.731296 5.842708 5.442681 6.177336 5.681740 7.105451 6.589843 7.381874 6.789054 7.787053 7.190459 1.109278 3.650343 2.487746 5.509394 5.232971 6.161691 5.645639 7.720349 7.206386 8.168394 7.530653 8.810249 8.166930 1.805030 0.000000 4.279131 4.328266 2.062649 6.004712 4.636519 3.339334 6.803451 4.939674 6.763437 5.251572 8.140703 5.795657 8.107120 6.064562 8.716221 6.311114 1.100171 4.106414 3.668360 6.536926 4.863014 6.507054 5.402265 8.862870 6.331007 8.808607 6.767908 9.786452 7.158643 1.815347 1.809733 0.000000 0.5335463 0.3177363 0.2511174 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= 203 203 203 204 204 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46761 LenC2= 8493 LenP2D= 27160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.04D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1032.66814504197 -1032.27379986694 0.394345175031 -1032.83795152088 -0.564151653939 -1033.08695776920 -0.249006248318 -1033.09470881349 -0.007751044289 -1033.10023261520 -0.005523801710 -1033.10073993343 -0.000507318233 -1033.10083855865 -0.000098625218 -1033.10086211341 -0.000023554761 -1033.10086971605 -0.000007602639 -1033.10087140272 -0.000001686672 -1033.10079996235 0.000071440370 -1033.10080043061 -0.000000468253 -1033.10080029224 0.000000138366 -1033.10080048683 -0.000000194592 -1033.10080049076 -0.000000003926 -1033.10080049143 -0.000000000676 -1033.10080049150 -0.000000000065 -1033.10080049151 -0.000000000015 -1033.10080049 19 1.030154534777e+03 -5.035734346934e+03 1.666513160922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.18163464e-01 -4.78412139e-01 -2.08027275e+00 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 15 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 0.007883432 0.001394611 -0.028475329 0.004610781 0.018352464 0.098325451 0.013838574 -0.013638247 0.016511826 -0.017637453 -0.004936456 -0.015412831 0.000683283 -0.002655937 -0.005710787 -0.000385259 0.009490861 -0.020882315 0.001504801 -0.004456158 0.012256307 0.002316221 -0.004865051 -0.013871794 -0.003426421 0.000717579 -0.009631140 0.006802887 -0.002997949 0.015319553 -0.004041536 -0.004998888 0.007653636 -0.000057887 -0.002912649 -0.013595333 -0.004712992 0.002152400 -0.010621496 0.006542081 -0.005030400 0.007212004 -0.011288310 -0.003967082 -0.003811347 0.008423922 -0.008589946 -0.002398561 0.008522380 0.010096661 -0.002724586 -0.003919169 -0.000215251 -0.014141423 -0.011206575 0.004243995 0.000908268 0.003899846 0.001476311 0.005908423 -0.005424766 0.002478873 -0.005783877 0.004544761 0.005053137 -0.005208603 -0.003485084 0.006124804 0.005368635 -0.003023751 -0.003298789 0.004434320 0.000669990 -0.002163607 -0.006320222 -0.002658929 0.001278074 -0.005924185 0.003828619 -0.002405746 0.004540078 -0.006063649 -0.002252365 -0.001646940 0.004464150 -0.004668046 -0.001827118 -0.006012004 0.010148651 -0.001147321 0.000055267 0.001502895 -0.012565205 0.004752790 -0.000458749 0.003261915 0.098325451 0.012808140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.14225822837 -1033.14231006850 -0.000051840122 -1033.14230996601 0.000000102486 -1033.14231027113 -0.000000305123 -1033.14231032603 -0.000000054898 -1033.14231033933 -0.000000013293 -1033.14231033994 -0.000000000613 -1033.14231033999 -0.000000000047 -1033.14231033998 0.000000000003 -1033.14231034 9 1.028554644051e+03 -4.971829520678e+03 1.635534675247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -76.423710 -18.778000 -18.705965 -9.961560 -9.931251 -9.926374 -9.925667 -9.924373 -9.922507 -9.919967 -9.919507 -9.917931 -9.917587 -9.917428 -9.916046 -9.915781 -9.915271 -6.399662 -4.616018 -4.614978 -4.614759 -0.945770 -0.845595 -0.787412 -0.785392 -0.703344 -0.686795 -0.685342 -0.684992 -0.665332 -0.604589 -0.568216 -0.558233 -0.554996 -0.548581 -0.510785 -0.477609 -0.462227 -0.437545 -0.429921 -0.419247 -0.413982 -0.412165 -0.409266 -0.397961 -0.385353 -0.383191 -0.377524 -0.361446 -0.350276 -0.338664 -0.334807 -0.326518 -0.316234 -0.311957 -0.306263 -0.297186 -0.277526 -0.245880 -0.239866 -0.236470 -0.235379 -0.226733 -0.201063 -0.186556 -0.064641 -0.054550 -0.049157 -0.046666 0.018424 0.033609 0.037121 0.056863 0.073817 0.081564 0.094697 0.097248 0.109163 0.119900 0.123939 0.127485 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22.308756 22.487203 22.532714 22.541677 22.544338 22.550214 22.558536 22.629648 22.645424 22.665846 22.669877 22.761602 22.772667 41.500248 41.554213 166.862850 106.131588 29.118610 29.120044 15.957347 15.958444 15.954344 15.954348 15.955089 15.955064 15.955883 15.956226 15.955969 15.955978 15.955975 15.954980 15.955795 15.955111 15.599752 14.662168 14.667243 14.668241 2.509576 2.604030 1.553536 1.503501 1.690176 1.619886 1.619774 1.638358 1.614715 1.751177 1.603734 1.463846 1.483398 1.520675 1.510808 0.999531 1.256883 1.429855 1.250697 1.373482 1.382343 1.376737 1.360382 1.282420 1.192148 1.191164 1.354430 1.265846 1.241939 1.099949 0.993941 1.552729 1.393801 1.370970 1.543986 2.049800 2.075474 1.347567 1.194072 1.169967 1.190951 1.952487 2.122112 2.226270 1.405406 1.418206 1.415408 1.403884 2.048294 2.278472 1.893385 1.849470 1.859635 1.600881 1.598856 1.608772 1.446046 1.285104 1.209399 1.332514 1.285720 1.387546 1.289587 1.626155 1.351590 1.375756 1.349650 1.267097 1.462361 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57.394121 57.393498 57.395542 57.396124 57.382111 57.381687 105.847133 105.846371 431.645085 1.028554644051D+03 PT8705.600S 2017-06-13T13:34:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 P 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 1.026333 -0.649563 -0.222389 -0.063390 -0.060715 -0.521312 -0.314940 -0.249108 -0.288718 -0.332246 -0.209551 -0.249679 -0.251099 -0.210682 -0.228597 -0.232952 -0.502809 0.193726 0.257728 0.279918 0.230643 0.228179 0.294439 0.240847 0.234684 0.237562 0.238833 0.239286 0.236813 0.207725 0.197268 0.243766 0.00000 -9.92637 -9.92567 -9.92437 -9.92251 -9.91997 -9.91951 -9.91793 -9.91759 -9.91743 -9.91605 -9.91578 -9.91527 -6.39966 -4.61602 -4.61498 -4.61476 -0.94577 -0.84559 -0.78741 -0.78539 -0.70334 -0.68680 -0.68534 -0.68499 -0.66533 -0.60459 -0.56822 -0.55823 -0.55500 -0.54858 -0.51079 -0.47761 -0.46223 -0.43754 -0.42992 -0.41925 -0.41398 -0.41217 -0.40927 -0.39796 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191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -76.42371 -18.77800 -18.70597 -9.96156 -9.93125 -9.92637 -9.92567 -9.92437 -9.92251 -9.91997 -9.91951 -9.91793 -9.91759 -9.91743 -9.91605 -9.91578 -9.91527 -6.39966 -4.61602 -4.61498 -4.61476 -0.94577 -0.84559 -0.78741 -0.78539 -0.70334 -0.68680 -0.68534 -0.68499 -0.66533 -0.60459 -0.56822 -0.55823 -0.55500 -0.54858 -0.51079 -0.47761 -0.46223 -0.43754 -0.42992 -0.41925 -0.41398 -0.41217 -0.40927 -0.39796 -0.38535 -0.38319 -0.37752 -0.36145 -0.35028 -0.33866 -0.33481 -0.32652 -0.31623 -0.31196 -0.30626 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74223 1.22730 0.95456 1.02571 0.98789 0.52691 1.83083 1.83087 1.83120 0.16482 0.16506 0.16413 0.58576 0.58122 0.59111 0.32836 0.36291 0.15816 1.13269 0.85912 0.95757 1.02189 1.19855 1.17590 0.94055 0.50309 0.50483 0.37277 1.13241 0.85938 0.94874 0.89797 1.04581 1.22031 1.13852 0.25852 0.38345 0.36304 1.17440 0.81401 0.73405 0.60274 0.87808 0.81536 0.90321 0.03052 0.17088 -0.00701 1.17438 0.81402 0.73556 0.59802 0.83962 0.83893 0.92283 0.10703 0.13553 -0.07536 1.17439 0.81418 0.72903 0.72893 0.77152 0.89374 0.93636 0.07275 0.18886 0.20694 1.17442 0.81404 0.75614 0.55718 0.89321 0.78800 0.92068 -0.01427 0.21696 0.20387 1.17440 0.81405 0.75538 0.53927 0.83623 0.84863 0.92322 0.15384 0.08986 0.10347 1.17440 0.81404 0.75363 0.54103 0.91235 0.79323 0.90201 0.04371 0.16489 0.15315 1.17441 0.81404 0.75678 0.54729 0.82134 0.82659 0.95444 0.09857 0.08668 0.21467 1.17443 0.81415 0.75675 0.52103 0.90808 0.78769 0.90534 0.07349 0.17351 0.09557 1.17442 0.81413 0.75569 0.52751 0.83066 0.83532 0.93794 0.12657 0.11281 0.13132 1.17442 0.81414 0.75634 0.52117 0.89569 0.79743 0.90917 0.00647 0.22209 0.13284 1.17442 0.81415 0.75675 0.52136 0.83375 0.83997 0.92791 0.14810 0.14365 0.04954 1.17444 0.81416 0.75813 0.53139 0.92111 0.78828 0.88728 0.14618 0.19891 0.00481 1.17444 0.81416 0.75816 0.53151 0.83926 0.84479 0.91288 0.19261 0.18694 -0.03100 1.17437 0.81433 0.74923 0.68182 0.93341 0.87653 0.81918 0.18314 0.15275 0.12177 0.51177 0.24040 0.50561 0.24713 0.50760 0.19646 0.51683 0.25559 0.51665 0.24696 0.50925 0.20299 0.51507 0.25045 0.51554 0.25234 0.51545 0.25210 0.51512 0.25100 0.51535 0.25209 0.51542 0.25249 0.50766 0.22523 0.51229 0.28131 0.51416 0.25547 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 P 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 0.940953 -0.666952 -0.248152 -0.116226 -0.090578 -0.516710 -0.310207 -0.238361 -0.252438 -0.294816 -0.210031 -0.246364 -0.229755 -0.209605 -0.224693 -0.223756 -0.506525 0.247830 0.247260 0.295941 0.227582 0.236385 0.287760 0.234478 0.232120 0.232445 0.233875 0.232561 0.232096 0.267111 0.206402 0.230370 0.00000 -4.30717825e-01 -5.99512366e-01 -1.08215603e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0948 -1.5238 -2.7506 3.3296 -94.2036 -103.0723 -107.7069 -3.4475 0.6122 0.6191 7.4573 -1.4113 -6.0460 -3.4475 0.6122 0.6191 -46.6223 -16.9551 12.8852 22.7924 -51.8132 25.3569 -10.8955 -44.6969 14.4778 1.0646 -3359.6347 -1803.2101 -830.6781 38.7351 85.8030 0.3265 -35.3980 105.3413 -61.5666 -818.9605 -688.8379 -495.0675 32.9880 74.6352 -37.6336 0 -1033.1423103 7.957E-9 2.069E-5 5.5443525,-1.0493033,-4.4950493,-2.5631344,0.4551188,0.4602878 C01 [X(C14H15O2P1)] -0.4307178 -0.5995124 -1.082156 @ -0.000006326 0.000031593 -0.000072476 -0.000000704 0.000011790 0.000032726 -0.000013805 -0.000058878 -0.000049072 0.000006550 -0.000015294 -0.000004057 0.000010086 0.000018911 -0.000007241 0.000003034 -0.000052722 0.000042206 -0.000006093 -0.000009263 0.000011982 -0.000023660 0.000006299 0.000019008 0.000000728 0.000016672 0.000001702 0.000004083 -0.000003329 -0.000012539 0.000006633 0.000006726 0.000008466 0.000002540 -0.000014584 -0.000005663 -0.000008051 -0.000006414 0.000014117 -0.000011340 0.000000157 0.000004493 0.000003678 0.000003198 -0.000014119 -0.000000849 0.000005933 -0.000009819 0.000049344 0.000064640 0.000102893 -0.000016140 0.000012295 -0.000006239 0.000009891 -0.000005458 -0.000018244 -0.000001569 0.000009257 0.000001177 0.000004286 -0.000001005 -0.000007033 -0.000002770 -0.000003381 0.000005227 0.000005158 -0.000003181 -0.000003783 0.000001275 -0.000000231 0.000001764 -0.000003084 0.000004075 -0.000002528 0.000000408 0.000002944 0.000000376 0.000003094 -0.000001109 -0.000004182 -0.000000185 0.000001178 0.000003854 -0.000002181 -0.000002033 -0.000002707 -0.000007074 -0.000002574 -0.000011360 0.000006163 -0.000004631 -0.000006384 -0.000013118 -0.000011581 -0.000012545 231.1223609999999 AuxInfo=1/0/N:17,15,16,11,13,12,14,7,9,8,10,6,4,5,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,17.4/rA:32P4O1OC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000078203 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H15O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.1223609999999 0 1 AuxInfo=1/0/N:17,15,16,11,13,12,14,7,9,8,10,6,4,5,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,17.4/rA:32P4O1OC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12216.inp" -scrdir="/scratch/" chk=000078203-Freq.chk nprocshared=8 mem=31GB #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 000078203 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 31 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 30.9737634 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 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 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| 0.000148 0.000042 0.061852 0.019203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.347079e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.5979060242 208 480 208 65 65 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 32 32 32 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 0 231.1223609999999 AuxInfo=1/0/N:17,15,16,11,13,12,14,7,9,8,10,6,4,5,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,17.4/rA:32P4O1OC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624718 0.000000 2.830230 3.573144 0.000000 1.877821 2.888412 4.303958 0.000000 1.870136 2.905779 3.363587 3.035406 0.000000 1.926451 2.982851 1.440400 3.002924 3.046822 0.000000 2.806767 3.099633 5.307998 1.414475 4.157892 3.996314 0.000000 2.896697 4.196950 3.505537 3.762110 1.414254 3.374546 5.080034 0.000000 2.904173 4.208296 4.850038 1.414708 3.498959 3.573369 2.457110 3.724662 0.000000 2.801322 3.160550 4.429642 3.909569 1.414830 4.265780 4.737595 2.456102 4.519238 0.000000 4.141077 4.502405 6.545829 2.443928 5.331750 5.164383 1.413254 6.099855 2.831992 5.899813 0.000000 4.199907 5.325527 4.657880 5.010164 2.443859 4.741285 6.277525 1.413330 4.856397 2.830452 7.228045 0.000000 4.207866 5.325309 6.180803 2.444420 4.837605 4.844806 2.832365 5.030893 1.413504 5.727582 2.451497 6.039114 0.000000 4.134708 4.555574 5.387174 5.120602 2.444545 5.410763 6.003260 2.831849 5.487050 1.412557 7.058978 2.450634 6.627987 0.000000 4.696739 5.444224 6.917294 2.821007 5.612003 5.514457 2.449965 6.080593 2.450180 6.324848 1.414494 7.127429 1.414983 7.334878 0.000000 4.689746 5.472159 5.485186 5.578049 2.821628 5.606564 6.670821 2.450310 5.627402 2.449213 7.649493 1.414424 6.762407 1.414685 7.691532 0.000000 3.360494 3.400831 1.477560 5.024358 4.068026 2.437410 5.754289 4.550667 5.864577 4.788670 7.083446 5.605427 7.172823 5.800977 7.702317 6.158952 0.000000 2.507570 3.870858 2.053378 3.059948 3.279196 1.102917 4.231263 3.200835 3.165059 4.650039 5.203430 4.545041 4.382055 5.657734 5.264548 5.615957 3.355736 0.000000 2.461560 3.107571 2.136370 3.201420 3.972273 1.111458 3.863306 4.444099 3.912999 5.091372 4.964492 5.827520 5.002378 6.333969 5.447501 6.644928 2.659073 1.807398 0.000000 2.864118 2.548699 5.322965 2.166019 4.351899 4.146317 1.096690 5.474542 3.439356 4.734331 2.197806 6.665681 3.928648 6.072888 3.454918 6.919039 5.481807 4.639903 3.899507 0.000000 3.065349 4.556272 3.160814 3.741977 2.189726 2.959263 5.141607 1.096030 3.485388 3.453327 6.084659 2.172892 4.771931 3.927338 5.932944 3.439009 4.452528 2.478335 4.022649 5.643902 0.000000 3.070751 4.593489 4.531420 2.190286 3.204974 3.442617 3.454701 3.021634 1.096824 4.370003 3.928525 4.089290 2.174325 5.163040 3.440354 5.045154 5.728016 2.804679 4.025706 4.346413 2.617523 0.000000 2.867697 2.651322 4.777426 3.963222 2.169809 4.537439 4.484493 3.440485 4.842897 1.096256 5.686010 3.926291 5.973314 2.192347 6.334663 3.451097 4.858740 5.105030 5.178248 4.254317 4.348362 4.925923 0.000000 4.982846 5.056869 7.392972 3.437231 6.243589 6.031390 2.177108 7.108428 3.927550 6.682335 1.095569 8.222771 3.444149 7.856689 2.180086 8.553953 7.785685 6.164661 5.709214 2.535767 7.137945 5.024023 6.328198 0.000000 5.072819 6.305424 5.169845 5.767536 3.436812 5.330094 7.096007 2.176733 5.403436 3.925872 7.963547 1.095510 6.505581 3.443347 7.709060 2.180038 6.237283 4.957280 6.429877 7.570531 2.497122 4.492117 5.021586 8.996617 0.000000 5.081058 6.318018 6.813443 3.437785 5.482601 5.541776 3.927903 5.423415 2.177485 6.409806 3.444178 6.294152 1.095558 7.158286 2.180716 7.104130 7.930100 4.903512 5.768691 5.024135 5.065978 2.499491 6.780356 4.349182 6.595517 0.000000 4.976476 5.124569 6.305621 5.934441 3.437449 6.362610 6.658401 3.927336 6.381926 2.176162 7.685599 3.443649 7.449458 1.095506 8.042311 2.180739 6.550547 6.687617 7.230794 6.624198 5.022718 6.145911 2.527482 8.391810 4.348897 8.003463 0.000000 5.792361 6.496706 7.970894 3.916873 6.666191 6.558499 3.442543 7.079884 3.442158 7.341181 2.179930 8.066362 2.179275 8.294438 1.095867 8.621818 8.767086 6.256051 6.443529 4.364235 6.908090 4.342719 7.341860 2.511030 8.595079 2.510136 8.966927 0.000000 5.785359 6.526241 6.455276 6.626535 3.917474 6.657869 7.704558 3.442282 6.595388 3.441885 8.630760 2.179063 7.660757 2.180225 8.613422 1.095846 7.108660 6.625712 7.711480 7.962717 4.341200 5.969591 4.359455 9.525703 2.509825 7.916965 2.512219 9.499093 0.000000 2.941408 2.577999 2.141819 4.715998 3.645019 2.721765 5.318115 4.429722 5.730653 4.107067 6.706891 5.448145 7.037713 5.190887 7.455957 5.777815 1.105947 3.753743 2.967201 4.909004 4.577024 5.711596 3.990501 7.348898 6.233021 7.878921 5.833988 8.534801 6.744296 0.000000 3.851550 3.744622 2.134352 5.290497 4.914299 2.731296 5.842707 5.442681 6.177336 5.681741 7.105451 6.589843 7.381873 6.789053 7.787054 7.190459 1.109277 3.650343 2.487745 5.509394 5.232971 6.161691 5.645639 7.720349 7.206385 8.168394 7.530653 8.810249 8.166929 1.805031 0.000000 4.279131 4.328266 2.062649 6.004712 4.636519 3.339334 6.803450 4.939674 6.763437 5.251572 8.140703 5.795656 8.107119 6.064562 8.716221 6.311114 1.100171 4.106414 3.668359 6.536926 4.863014 6.507054 5.402265 8.862870 6.331007 8.808606 6.767908 9.786451 7.158643 1.815347 1.809732 0.000000 C14H15O2P 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 0 231.1223609999999 AuxInfo=1/0/N:17,15,16,11,13,12,14,7,9,8,10,6,4,5,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,17.4/rA:32P4O1OC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s3;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5335464 0.3177363 0.2511174 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46761 LenC2= 8493 LenP2D= 27160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.04D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1032.73139681404 -1032.28570550230 0.445691311731 -1032.89208637316 -0.606380870854 -1033.10822008768 -0.216133714527 -1033.13226615463 -0.024046066948 -1033.14103423074 -0.008768076107 -1033.14198533174 -0.000951101000 -1033.14217173410 -0.000186402359 -1033.14222859272 -0.000056858622 -1033.14224877059 -0.000020177873 -1033.14225036759 -0.000001596994 -1033.14228981166 -0.000039444074 -1033.14229042011 -0.000000608450 -1033.14229024189 0.000000178223 -1033.14229050748 -0.000000265591 -1033.14229052056 -0.000000013082 -1033.14229052126 -0.000000000697 -1033.14229052144 -0.000000000184 -1033.14229052147 -0.000000000030 -1033.14229052 19 1.028554649860e+03 -4.971829502109e+03 1.635534655703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953938. IVT= 151662 IEndB= 151662 NGot= 4160749568 MDV= 3924360191 LenX= 3924360191 LenY= 3924316486 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811789. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 3.28D+02 6.75D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 6.82D+01 1.20D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 3.20D-01 6.45D-02. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 1.13D-04 6.75D-04. 73 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 2.18D-08 2.00D-05. 8 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 2.37D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.07D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 468 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.421 -8.294 156.421 -3.828 14.385 158.998 341.479 -23.927 264.319 -18.325 54.439 367.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1540.900S 2017-06-13T13:37:50.000+02:00 -76.42370 -18.77801 -18.70594 -9.96155 -9.93125 -9.92637 -9.92568 -9.92437 -9.92252 -9.91996 -9.91951 -9.91794 -9.91760 -9.91743 -9.91605 -9.91579 -9.91528 -6.39965 -4.61601 -4.61497 -4.61475 -0.94577 -0.84558 -0.78741 -0.78540 -0.70334 -0.68679 -0.68535 -0.68499 -0.66533 -0.60459 -0.56822 -0.55823 -0.55500 -0.54858 -0.51079 -0.47761 -0.46223 -0.43755 -0.42992 -0.41925 -0.41398 -0.41217 -0.40927 -0.39796 -0.38535 -0.38319 -0.37752 -0.36144 -0.35027 -0.33867 -0.33482 -0.32652 -0.31623 -0.31196 -0.30627 -0.29718 -0.27752 -0.24588 -0.23987 -0.23647 -0.23538 -0.22673 -0.20104 -0.18655 -0.06465 -0.05456 -0.04916 -0.04666 0.01843 0.03361 0.03717 0.05687 0.07382 0.08158 0.09470 0.09724 0.10917 0.11990 0.12394 0.12748 0.13082 0.13518 0.13711 0.14077 0.15303 0.16130 0.16318 0.17206 0.18077 0.18756 0.19004 0.20651 0.21073 0.21767 0.22970 0.24132 0.25170 0.26019 0.26277 0.26476 0.26777 0.27402 0.28587 0.29036 0.31023 0.31497 0.31910 0.32891 0.33177 0.33950 0.34316 0.34751 0.35525 0.35636 0.36812 0.37169 0.37602 0.37931 0.38641 0.39797 0.40233 0.40706 0.40875 0.41129 0.42532 0.42884 0.44174 0.44212 0.45380 0.46088 0.47865 0.48217 0.49596 0.51537 0.54734 0.55578 0.58434 0.59083 0.59306 0.60834 0.60997 0.61909 0.63855 0.65489 0.66439 0.68589 0.70917 0.71094 0.73294 0.74661 0.78680 0.81116 0.81648 0.83978 0.84111 0.88404 0.89458 0.90479 0.91016 0.92398 0.93400 0.94783 0.95813 0.97300 0.98080 0.99777 1.02717 1.03981 1.04784 1.05492 1.08739 1.12029 1.12510 1.13960 1.15484 1.15808 1.19291 1.24804 1.26451 1.29934 1.30845 1.35320 1.47745 1.49471 1.62308 1.66922 4.78878 4.82992 4.87213 6.45749 22.29385 22.30875 22.48721 22.53271 22.54168 22.54433 22.55021 22.55854 22.62964 22.64542 22.66584 22.66987 22.76160 22.77266 41.50024 41.55424 166.86286 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 P 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 0.941945 -0.667123 -0.248135 -0.116419 -0.091032 -0.516908 -0.310308 -0.238313 -0.252371 -0.294797 -0.210100 -0.246325 -0.229746 -0.209594 -0.224692 -0.223755 -0.506541 0.247850 0.247257 0.295957 0.227574 0.236376 0.287735 0.234491 0.232106 0.232450 0.233872 0.232558 0.232112 0.267109 0.206400 0.230367 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 P O O C C C C C C C C C C C C C C 0.941945 -0.667123 -0.248135 -0.116419 -0.091032 -0.021801 -0.014352 -0.010739 -0.015996 -0.007063 0.024391 -0.014219 0.002704 0.024278 0.007867 0.008357 0.197335 0.00000 -3.36177750e-01 -7.30260943e-01 -1.03437512e+00 2.10421348e+02 -8.29424734e+00 1.56420762e+02 -3.82833796e+00 1.43850863e+01 1.58997741e+02 -7.3407 -0.0019 -0.0016 0.0007 4.7366 11.0106 26.9987 34.1179 39.5544 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9700 33.9564 39.4359 52.5607 68.6052 106.6876 142.9825 158.5176 163.2582 193.6008 203.4102 226.2244 262.4410 272.7213 362.5924 367.0375 397.2876 398.9950 418.4417 455.7000 483.4655 532.3947 611.1505 611.6437 634.2101 676.8143 697.4604 702.2108 708.2061 759.3512 768.3117 844.8347 859.8565 863.2163 880.9654 931.5555 935.8935 962.4736 983.2052 986.4356 987.6544 990.1345 1003.7294 1008.3262 1019.7637 1021.2730 1057.9719 1074.5568 1082.5245 1085.7414 1090.7144 1119.9198 1154.8058 1173.0360 1174.2085 1186.8649 1191.1361 1247.0309 1288.5191 1309.7066 1314.3068 1378.2160 1379.9532 1413.1988 1424.8173 1427.1562 1440.3170 1457.5069 1463.7883 1467.4364 1480.5385 1586.7180 1589.0787 1594.9156 1597.2538 2954.0951 2957.5484 3049.8910 3077.2906 3120.7899 3124.0056 3125.3535 3128.2604 3131.3874 3137.4400 3140.4574 3149.8562 3151.8515 3165.1612 3166.0507 3.6406 3.8617 4.3042 4.5593 4.8286 2.9196 2.7697 1.9513 3.8543 3.0809 4.5533 5.2241 4.7429 5.9698 6.7858 2.8733 2.7845 2.8237 3.8713 4.2252 4.0833 5.3215 6.4409 6.4137 5.9580 6.4878 6.1018 1.9139 1.8083 1.6945 1.8020 4.0854 1.2632 1.2523 1.9989 1.3870 1.3818 6.4045 1.4424 6.0723 1.4226 4.5724 1.3355 1.3240 3.0163 2.9609 5.2375 1.6661 1.6552 2.5857 2.7036 1.2539 1.3911 1.0573 1.0557 1.1244 1.1243 1.2051 1.1929 1.3170 1.3062 8.5555 8.7857 1.0811 2.1067 2.1117 1.1258 1.0532 2.0463 2.0363 1.0548 6.0915 6.0863 5.8470 5.8410 1.0380 1.0587 1.1018 1.0989 1.0864 1.1013 1.0851 1.0871 1.0878 1.0917 1.0923 1.0960 1.0965 1.1015 1.1016 0.0016 0.0026 0.0039 0.0074 0.0134 0.0196 0.0334 0.0289 0.0605 0.0680 0.1110 0.1575 0.1925 0.2616 0.5256 0.2281 0.2589 0.2649 0.3994 0.5170 0.5623 0.8887 1.4174 1.4137 1.4119 1.7510 1.7488 0.5560 0.5344 0.5757 0.6267 1.7180 0.5503 0.5498 0.9140 0.7092 0.7131 3.4955 0.8215 3.4813 0.8176 2.6411 0.7927 0.7931 1.8481 1.8196 3.4540 1.1334 1.1428 1.7959 1.8950 0.9266 1.0930 0.8572 0.8576 0.9332 0.9398 1.1042 1.1669 1.3310 1.3294 9.5748 9.8572 1.2721 2.5199 2.5341 1.3760 1.3182 2.5832 2.5835 1.3622 9.0360 9.0552 8.7631 8.7798 5.3368 5.4562 6.0384 6.1313 6.2342 6.3328 6.2446 6.2679 6.2846 6.3312 6.3469 6.4071 6.4179 6.5015 6.5060 1.5623 0.1654 0.2674 0.1538 0.1755 1.4298 10.9380 0.0966 11.6644 5.7636 9.8518 5.0506 0.4758 3.9758 1.1043 18.4719 0.4441 0.0311 23.3301 8.5263 41.4927 119.7341 0.2088 0.7308 11.7812 7.4403 15.9766 55.8676 86.8417 18.0256 29.5923 17.1401 0.3229 0.7915 13.9220 0.2557 0.4150 52.3263 0.6263 1.9195 0.8719 2.6925 0.2264 0.3267 3.7812 1.8105 125.4184 12.1613 8.2110 36.5885 23.4198 3.2374 25.2162 0.2713 0.1099 5.7169 1.1941 5.5913 7.7317 2.5244 5.9396 0.7329 0.7249 9.2238 3.8681 35.1278 6.8764 12.3792 11.1985 5.6020 18.1720 0.1477 0.3845 1.1813 0.2344 64.9947 42.2607 31.8505 11.6528 3.4964 22.0481 1.3234 2.5028 4.1002 3.5235 6.8707 20.9161 27.5473 43.5325 25.0478 15 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 -0.04 0.03 0.03 -0.06 0.01 0.04 0.00 -0.11 -0.10 -0.02 0.00 0.02 -0.02 0.05 0.02 -0.04 0.04 0.04 -0.03 -0.04 0.02 0.05 0.14 0.01 0.00 0.02 0.00 -0.07 -0.02 0.01 -0.02 -0.06 0.01 0.06 0.15 -0.01 0.01 -0.01 -0.01 -0.06 -0.01 -0.01 0.00 -0.05 0.00 0.01 0.08 -0.02 0.24 -0.21 -0.09 -0.20 0.09 0.05 0.07 0.12 0.14 -0.04 -0.05 0.03 0.09 0.20 0.02 0.01 0.05 0.00 -0.12 -0.09 0.02 -0.02 -0.10 0.01 0.11 0.22 -0.01 0.03 0.00 -0.02 -0.10 -0.06 -0.02 0.01 -0.07 -0.01 0.02 0.09 -0.03 0.32 -0.25 -0.11 0.33 -0.14 0.04 0.24 -0.31 -0.21 -0.02 -0.02 -0.01 -0.03 -0.03 0.00 0.02 -0.05 0.00 -0.03 0.00 -0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.02 -0.12 0.05 -0.10 -0.11 0.01 -0.08 0.13 -0.10 0.12 0.14 0.02 0.01 -0.11 0.05 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