Gaussian 09 GINC-KIMIK2022 CBGUSER 000271743 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 215.12296099999992 0 1 AuxInfo=1/0/N:5,16,15,13,14,11,12,9,10,7,8,3,6,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.4/rA:31P4O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s4;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s3;s3;s5;s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27258.inp" -scrdir="/scratch/" chk=000271743.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 000271743 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 31 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 3 4 5 6 17 18 7 8 19 20 21 9 10 11 22 12 23 13 24 14 25 15 26 15 27 16 28 16 29 30 31 1.5007 1.8905 1.8493 1.8756 1.4902 1.1036 1.1096 1.394 1.3932 1.097 1.0984 1.091 1.406 1.4052 1.3992 1.0899 1.4021 1.0974 1.3963 1.0912 1.3972 1.0871 1.4006 1.0877 1.3971 1.0885 1.3989 1.0892 1.3979 1.0885 1.0895 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 17 1 1 7 1 1 1 19 19 20 3 3 9 4 4 11 4 4 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 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 3 4 5 4 5 5 6 17 18 17 18 18 7 8 8 19 20 21 20 21 21 9 10 10 11 22 22 12 23 23 13 24 24 14 25 25 15 26 26 15 27 27 16 28 28 16 29 29 12 30 30 14 31 31 114.2915 114.2841 114.4424 105.1788 102.9648 104.4301 106.8112 111.1383 108.8317 112.6731 111.4532 105.9355 122.0767 116.5698 121.3532 110.3619 110.1022 112.8121 106.6847 108.6011 108.0621 120.4803 120.1228 119.3965 119.2394 121.8728 118.8878 119.2412 121.3263 119.4324 120.0895 120.1621 119.7358 120.1524 120.1751 119.6712 119.9742 120.1283 119.8974 119.9376 119.8861 120.1761 120.3627 119.6774 119.9596 120.2975 119.7551 119.9473 120.2539 119.7921 119.9539 119.7003 120.1198 120.1795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 4 5 5 5 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 17 17 18 18 1 1 8 8 1 1 7 7 3 3 10 10 3 3 9 9 4 4 22 22 4 4 23 23 6 6 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 1 1 1 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 6 6 6 6 6 6 6 6 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 17 18 6 17 18 6 17 18 7 8 7 8 7 8 19 20 21 19 20 21 19 20 21 9 10 9 10 9 10 11 22 11 22 12 23 12 23 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 16 28 16 28 16 29 16 29 12 30 12 30 11 30 11 30 14 31 14 31 13 31 13 31 -67.5188 169.2138 52.9267 58.6359 -64.6315 179.0814 167.7481 44.4808 -71.8064 -175.7054 4.5136 58.1353 -121.6456 -49.9145 130.3045 -54.4476 63.0649 -176.1302 70.1867 -172.3008 -51.4959 179.8611 -62.6265 58.1785 78.6932 -101.5224 -158.9975 20.7868 -40.0594 139.7249 179.9968 -0.0023 -0.2327 179.7683 -179.9967 0.0469 0.2207 -179.7357 179.5909 -1.7021 -0.1951 178.512 -179.5183 0.9028 0.2684 -179.3106 0.1202 -179.9388 -179.8807 0.0603 -0.0963 -179.9423 179.861 0.0149 -0.0976 179.703 -178.8102 0.9904 -0.0496 -179.9409 179.5315 -0.3598 -0.0005 179.9366 -179.9416 -0.0045 -0.0116 -179.9486 179.834 -0.103 0.3174 -179.9145 -179.4825 0.2855 -0.2436 179.9884 179.6475 -0.1205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7949 LenP2D= 26051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.66D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00236 0.00289 0.00526 0.01528 0.01606 0.02024 0.02067 0.02078 0.02086 0.02091 0.02098 0.02103 0.02106 0.02110 0.02111 0.02120 0.02121 0.02124 0.02140 0.02169 0.02200 0.04473 0.05328 0.05584 0.05835 0.05916 0.06368 0.07034 0.08933 0.12765 0.15564 0.15969 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16012 0.16039 0.16091 0.16251 0.18255 0.19050 0.21011 0.21626 0.21989 0.21998 0.22002 0.22030 0.22530 0.23445 0.23699 0.24988 0.25565 0.32650 0.33331 0.33844 0.33974 0.34018 0.34428 0.34696 0.34778 0.34830 0.34885 0.34937 0.34987 0.35043 0.35105 0.35148 0.35478 0.41477 0.41608 0.41684 0.42184 0.44325 0.45140 0.45532 0.45857 0.45924 0.46079 0.46333 0.47431 0.49963 RFO step: Lambda=-1.01548354D-07. 1 2 3 0.00170822 0.00000131 0.00000000 0.00000066 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.06150 3.61266 3.53666 3.55360 2.86076 2.08697 2.09088 2.67297 2.67143 2.08304 2.08141 2.08370 2.68573 2.67948 2.67102 2.07439 2.67061 2.07206 2.66772 2.07003 2.67123 2.07354 2.67392 2.07046 2.67268 2.07013 2.67362 2.07093 2.67152 2.07106 2.07091 2.07093 1.98084 1.95627 1.98330 1.85639 1.82303 1.85224 1.96447 1.87942 1.82220 1.95330 1.94812 1.88974 2.14197 2.03810 2.10311 1.89808 1.88856 1.94180 1.90562 1.91682 1.91241 2.09831 2.10788 2.07697 2.08952 2.11004 2.08362 2.08769 2.07176 2.12373 2.09926 2.08253 2.10101 2.10569 2.08761 2.08988 2.09375 2.09372 2.09571 2.09636 2.09182 2.09501 2.10153 2.08809 2.09355 2.09540 2.09165 2.09614 2.09593 2.09246 2.09479 2.08744 2.09841 2.09733 -0.97242 -3.13354 1.14356 1.18664 -0.97447 -2.98056 3.14141 0.98030 -1.02579 -3.08973 0.05584 1.01916 -2.11845 -0.91525 2.23033 -1.05837 1.00963 3.11139 1.10940 -3.10578 -1.00402 3.06715 -1.14803 0.95372 1.11395 -2.02172 -3.04967 0.09784 -0.92850 2.21901 -3.14007 0.00330 -0.00260 3.14077 3.13969 -0.00181 0.00198 -3.13952 3.13464 -0.03690 -0.01277 3.09887 -3.13346 0.00459 0.01399 -3.13116 0.00192 -3.14015 -3.14143 -0.00031 -0.00067 -3.14044 3.14082 0.00105 0.00265 3.13841 -3.10867 0.02709 -0.00505 3.13609 3.14010 -0.00195 -0.00063 3.14073 3.14144 -0.00039 0.00000 -3.14135 3.13977 -0.00158 0.00643 -3.13872 -3.12930 0.00873 -0.00525 3.13990 3.13680 -0.00124 0.00004 0.00003 0.00006 0.00005 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00009 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 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 -0.00001 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 -0.00017 0.00009 -0.00001 -0.00006 0.00012 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00005 -0.00005 0.00001 0.00005 -0.00001 0.00010 -0.00003 0.00005 -0.00003 -0.00003 -0.00006 -0.00001 0.00002 -0.00001 -0.00002 0.00010 0.00003 -0.00007 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00111 -0.00111 -0.00106 -0.00107 -0.00107 -0.00102 -0.00105 -0.00105 -0.00100 0.00006 -0.00001 0.00008 0.00002 0.00002 -0.00005 0.00017 0.00012 0.00018 0.00011 0.00007 0.00013 0.00014 0.00010 0.00016 0.00091 0.00070 0.00092 0.00070 0.00080 0.00058 -0.00008 -0.00012 -0.00001 -0.00006 0.00001 0.00010 -0.00005 0.00004 -0.00009 0.00003 0.00012 0.00024 0.00006 0.00015 -0.00016 -0.00006 0.00006 -0.00004 0.00010 0.00001 0.00006 0.00002 -0.00003 -0.00007 -0.00006 0.00005 -0.00018 -0.00006 0.00014 0.00010 0.00004 0.00000 -0.00005 -0.00003 0.00005 0.00007 -0.00001 -0.00003 0.00003 0.00001 0.00004 -0.00001 -0.00008 -0.00013 -0.00008 -0.00002 -0.00004 0.00002 0.00011 -0.00004 0.00029 0.00027 -0.00013 0.00002 0.00000 0.00007 0.00003 -0.00003 -0.00001 0.00000 -0.00007 0.00007 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00004 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00034 -0.00014 0.00027 -0.00004 -0.00021 -0.00027 0.00033 -0.00026 0.00000 -0.00023 0.00012 0.00003 0.00008 -0.00003 -0.00005 0.00014 -0.00022 -0.00033 0.00028 0.00006 0.00006 0.00007 -0.00004 -0.00003 0.00000 -0.00004 0.00004 0.00005 -0.00008 0.00003 0.00005 0.00002 -0.00008 0.00001 -0.00002 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00053 -0.00028 -0.00020 -0.00052 -0.00027 -0.00019 -0.00092 -0.00067 -0.00059 0.00000 0.00020 -0.00031 -0.00010 0.00006 0.00027 0.00051 0.00080 0.00054 0.00094 0.00124 0.00098 0.00070 0.00100 0.00074 -0.00042 -0.00053 -0.00068 -0.00079 -0.00072 -0.00083 0.00023 0.00031 0.00002 0.00010 -0.00013 -0.00034 0.00007 -0.00013 -0.00009 -0.00018 0.00002 -0.00007 0.00013 -0.00007 0.00002 -0.00018 -0.00008 0.00004 -0.00016 -0.00004 -0.00010 -0.00005 0.00012 0.00017 0.00005 -0.00019 0.00014 -0.00010 -0.00014 -0.00011 0.00006 0.00009 0.00006 0.00003 -0.00006 -0.00009 0.00003 0.00006 -0.00002 0.00001 -0.00017 0.00005 0.00008 0.00029 0.00021 0.00000 0.00018 -0.00003 -0.00006 0.00005 0.00028 0.00021 0.00000 0.00000 0.00002 0.00007 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00006 0.00001 0.00002 0.00002 0.00000 0.00004 -0.00002 0.00001 0.00002 0.00005 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00028 -0.00009 0.00022 -0.00003 -0.00016 -0.00027 0.00043 -0.00029 0.00006 -0.00026 0.00009 -0.00003 0.00007 -0.00001 -0.00006 0.00012 -0.00012 -0.00029 0.00021 0.00004 0.00005 0.00013 -0.00008 -0.00005 0.00001 -0.00003 0.00003 0.00005 -0.00004 -0.00002 0.00005 0.00004 -0.00009 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00164 -0.00139 -0.00126 -0.00159 -0.00134 -0.00121 -0.00197 -0.00172 -0.00159 0.00005 0.00019 -0.00023 -0.00009 0.00008 0.00022 0.00068 0.00093 0.00073 0.00105 0.00130 0.00110 0.00084 0.00109 0.00090 0.00050 0.00017 0.00024 -0.00009 0.00008 -0.00025 0.00015 0.00019 0.00001 0.00004 -0.00012 -0.00023 0.00002 -0.00010 -0.00018 -0.00015 0.00014 0.00017 0.00019 0.00009 -0.00014 -0.00024 -0.00002 0.00000 -0.00006 -0.00004 -0.00004 -0.00003 0.00009 0.00010 -0.00001 -0.00014 -0.00004 -0.00017 0.00000 -0.00001 0.00010 0.00009 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00003 0.00001 0.00002 -0.00012 0.00003 0.00000 0.00016 0.00013 -0.00003 0.00014 -0.00002 3.06143 3.61271 3.53693 3.55381 2.86076 2.08697 2.09090 2.67304 2.67146 2.08303 2.08142 2.08371 2.68570 2.67954 2.67103 2.07441 2.67063 2.07207 2.66776 2.07002 2.67124 2.07355 2.67397 2.07048 2.67269 2.07015 2.67364 2.07094 2.67154 2.07107 2.07092 2.07095 1.98112 1.95618 1.98351 1.85636 1.82287 1.85197 1.96490 1.87913 1.82226 1.95305 1.94820 1.88971 2.14204 2.03809 2.10305 1.89820 1.88844 1.94151 1.90583 1.91686 1.91245 2.09844 2.10780 2.07693 2.08953 2.11001 2.08364 2.08774 2.07172 2.12372 2.09931 2.08258 2.10091 2.10572 2.08759 2.08987 2.09378 2.09370 2.09570 2.09636 2.09179 2.09504 2.10150 2.08811 2.09356 2.09538 2.09165 2.09615 2.09590 2.09246 2.09482 2.08745 2.09841 2.09733 -0.97407 -3.13493 1.14229 1.18506 -0.97581 -2.98177 3.13944 0.97857 -1.02739 -3.08968 0.05603 1.01893 -2.11854 -0.91517 2.23054 -1.05770 1.01056 3.11211 1.11046 -3.10447 -1.00292 3.06799 -1.14694 0.95462 1.11445 -2.02155 -3.04943 0.09775 -0.92842 2.21877 -3.13992 0.00349 -0.00260 3.14082 3.13957 -0.00204 0.00200 -3.13961 3.13446 -0.03706 -0.01262 3.09904 -3.13327 0.00467 0.01385 -3.13140 0.00189 -3.14015 -3.14149 -0.00035 -0.00071 -3.14047 3.14091 0.00115 0.00264 3.13827 -3.10871 0.02692 -0.00504 3.13608 3.14020 -0.00186 -0.00062 3.14072 3.14142 -0.00042 0.00003 -3.14132 3.13978 -0.00156 0.00631 -3.13868 -3.12930 0.00889 -0.00512 3.13987 3.13694 -0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000016 0.005383 0.001708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.833436e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 3 4 5 6 17 18 7 8 19 20 21 9 10 11 22 12 23 13 24 14 25 15 26 15 27 16 28 16 29 30 31 1.6201 1.9117 1.8715 1.8805 1.5138 1.1044 1.1064 1.4145 1.4137 1.1023 1.1014 1.1026 1.4212 1.4179 1.4134 1.0977 1.4132 1.0965 1.4117 1.0954 1.4136 1.0973 1.415 1.0956 1.4143 1.0955 1.4148 1.0959 1.4137 1.096 1.0959 1.0959 -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 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 2 2 2 3 3 4 1 1 1 6 6 17 1 1 7 1 1 1 19 19 20 3 3 9 4 4 11 4 4 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 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 3 4 5 4 5 5 6 17 18 17 18 18 7 8 8 19 20 21 20 21 21 9 10 10 11 22 22 12 23 23 13 24 24 14 25 25 15 26 26 15 27 27 16 28 28 16 29 29 12 30 30 14 31 31 113.4938 112.086 113.6345 106.3633 104.452 106.1258 112.5557 107.6827 104.4045 111.9161 111.6189 108.2741 122.7259 116.7745 120.4992 108.7521 108.2068 111.2571 109.1838 109.8255 109.5729 120.2246 120.7728 119.0018 119.7209 120.8965 119.3825 119.6159 118.7031 121.681 120.2785 119.3203 120.3788 120.6471 119.6112 119.7414 119.9632 119.9616 120.0752 120.1127 119.8522 120.0351 120.4086 119.639 119.9516 120.0573 119.8428 120.0999 120.0881 119.889 120.0229 119.6013 120.23 120.1684 -DE/DX = 0.0|-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|-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 2 2 2 4 4 4 5 5 5 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 17 17 18 18 1 1 8 8 1 1 7 7 3 3 10 10 3 3 9 9 4 4 22 22 4 4 23 23 6 6 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 1 1 1 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 6 6 6 6 6 6 6 6 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 6 17 18 6 17 18 6 17 18 7 8 7 8 7 8 19 20 21 19 20 21 19 20 21 9 10 9 10 9 10 11 22 11 22 12 23 12 23 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 16 28 16 28 16 29 16 29 12 30 12 30 11 30 11 30 14 31 14 31 13 31 13 -55.7158 -179.5384 65.521 67.9897 -55.8329 -170.7735 179.9895 56.1669 -58.7737 -177.0287 3.1993 58.3935 -121.3785 -52.4397 127.7882 -60.6404 57.8475 178.2693 63.5642 -177.9479 -57.5261 175.7347 -65.7774 54.6444 63.8248 -115.836 -174.7334 5.6058 -53.1991 127.1401 -179.9129 0.1892 -0.1492 179.953 179.8909 -0.1036 0.1134 -179.881 179.6017 -2.1144 -0.7315 177.5524 -179.5338 0.2628 0.8013 -179.402 0.1098 -179.9172 -179.9908 -0.0178 -0.0386 -179.9342 179.9557 0.0601 0.1521 179.8177 -178.1134 1.5522 -0.2892 179.6848 179.9144 -0.1116 -0.036 179.9505 179.991 -0.0225 0.0003 -179.9862 179.8957 -0.0908 0.3686 -179.8352 -179.2959 0.5003 -0.3006 179.903 179.7255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 215.12296099999992 AuxInfo=1/0/N:5,16,15,13,14,11,12,9,10,7,8,3,6,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.4/rA:31P4O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s4;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s3;s3;s5;s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.500669 0.000000 1.890473 2.856578 0.000000 1.849334 2.820416 2.970643 0.000000 1.875555 2.845864 2.946619 2.943883 0.000000 2.724710 3.324177 1.490175 3.231404 4.241601 0.000000 2.846301 4.095405 3.458835 1.394016 3.358083 3.790729 0.000000 2.768722 3.093765 4.009113 1.393180 4.052502 3.892524 2.430071 0.000000 3.383287 3.355164 2.514592 4.082853 5.059842 1.406042 4.923140 4.382816 0.000000 3.626351 4.437681 2.509400 3.440508 5.032061 1.405227 3.586556 4.038976 2.427195 0.000000 4.139272 5.228814 4.744765 2.409681 4.666586 4.809681 1.399208 2.802539 5.874136 4.292123 0.000000 4.089056 4.491823 5.161338 2.411481 5.190367 4.892197 2.803610 1.402100 5.432148 4.677534 2.426020 0.000000 4.592404 4.476134 3.795070 4.920667 6.352289 2.427983 5.699984 4.939550 1.396282 2.795879 6.409379 5.746438 0.000000 4.775312 5.334583 3.792871 4.406300 6.331775 2.428856 4.601571 4.640376 2.797267 1.397222 5.007396 5.043894 2.418392 0.000000 4.627934 5.386405 5.461034 2.779900 5.438845 5.281137 2.424415 2.423437 6.092008 4.786703 1.400629 1.397123 6.428116 5.214638 0.000000 5.179428 5.356157 4.298452 5.064597 6.904416 2.808306 5.570377 5.061970 2.425073 2.424263 6.036536 5.572695 1.398856 1.397895 6.036071 0.000000 2.509262 3.760308 1.103553 3.218455 3.009226 2.169391 3.245361 4.453363 3.423359 2.658668 4.508795 5.443922 4.578457 4.041935 5.464019 4.828999 0.000000 2.481806 3.075028 1.109615 3.937699 3.220373 2.159024 4.497690 4.918378 2.725295 3.350467 5.820341 6.153160 4.079637 4.520626 6.531330 4.815196 1.766768 0.000000 2.480480 3.094214 3.218232 3.916260 1.096963 4.613834 4.402938 4.963943 5.278147 5.585812 5.739869 6.182555 6.643199 6.890629 6.506255 7.349496 3.355898 3.104413 0.000000 2.477931 3.148581 3.923186 3.152472 1.098357 5.092567 3.595445 4.034638 5.835198 5.826199 4.727865 5.071675 7.069212 7.063445 5.359518 7.614460 4.027613 4.247200 1.761123 0.000000 2.508901 3.760666 3.084057 3.151801 1.090974 4.409112 3.093748 4.436085 5.453427 4.966006 4.366899 5.402203 6.711532 6.324766 5.371323 7.089005 2.743598 3.469651 1.776803 1.771909 0.000000 3.020513 4.458126 3.259660 2.176166 3.092077 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74220 1.22736 0.95354 1.02699 0.99409 0.40362 1.83153 1.83181 1.83315 0.16499 0.16474 0.16457 0.59170 0.59667 0.59639 0.33340 0.31042 0.12710 1.13251 0.85922 0.94873 1.01724 1.18184 1.17725 1.03743 0.48228 0.46933 0.35795 1.17418 0.81414 0.70153 0.84269 0.89606 0.91700 0.90600 0.21018 0.20567 0.22253 1.17432 0.81394 0.73338 0.59583 0.82427 0.88083 0.93016 0.18509 0.04380 -0.05083 1.17416 0.81434 0.71222 0.80129 0.92319 0.91468 0.92086 0.22557 0.21867 0.20430 1.17435 0.81396 0.75369 0.36446 0.83265 0.90352 0.86804 0.07005 -0.20603 -0.06781 1.17435 0.81402 0.75352 0.51608 0.80986 0.88526 0.93529 0.14768 0.06370 0.18008 1.17438 0.81401 0.75577 0.54437 0.79624 0.87659 0.94523 0.17081 0.05302 0.17419 1.17437 0.81403 0.75376 0.54042 0.82726 0.94222 0.85738 0.12252 0.19573 0.12792 1.17437 0.81401 0.75417 0.53100 0.84540 0.91355 0.86859 0.18458 0.05203 0.24512 1.17439 0.81411 0.75602 0.51302 0.80597 0.87931 0.93510 0.19561 0.07465 0.09536 1.17440 0.81411 0.75718 0.51244 0.79825 0.88036 0.93856 0.16060 0.07084 0.10325 1.17439 0.81412 0.75642 0.50888 0.83875 0.91473 0.86760 0.19608 -0.03622 0.19367 1.17438 0.81411 0.75621 0.50373 0.83162 0.93321 0.85765 0.11177 0.14884 0.09901 1.17440 0.81413 0.75802 0.52151 0.80424 0.89518 0.91611 0.20757 0.16987 -0.03141 1.17438 0.81415 0.75508 0.52151 0.83799 0.92756 0.85680 0.17041 0.08465 0.10542 0.50762 0.24805 0.50242 0.21714 0.50409 0.23130 0.50347 0.22540 0.50891 0.25765 0.52059 0.23942 0.50910 0.20288 0.51566 0.22564 0.52165 0.24777 0.51958 0.24441 0.51857 0.24327 0.51930 0.25130 0.52003 0.25303 0.51852 0.24635 0.52003 0.24895 -1.5023 -1.8904 3.3961 4.1670 -98.6412 -97.7039 -99.2851 1.8895 -4.9410 10.2414 -0.0978 0.8395 -0.7417 1.8895 -4.9410 10.2414 12.7853 -72.7097 1.2027 -2.5356 -31.8635 -20.4020 -5.2218 -36.1058 24.6659 -1.1367 -2770.1263 -1740.0647 -663.5463 80.7948 -56.7950 57.8495 25.4336 24.8184 -13.7446 -648.6302 -531.2045 -439.1444 -6.1542 14.6088 38.9153 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 0 215.12296099999992 AuxInfo=1/0/N:5,16,15,13,14,11,12,9,10,7,8,3,6,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.4/rA:31P4O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s4;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s3;s3;s5;s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620074 0.000000 1.911737 2.957827 0.000000 1.871519 2.899530 3.028743 0.000000 1.880483 2.933182 2.997556 2.998963 0.000000 2.857745 3.416228 1.513850 3.523614 4.374242 0.000000 2.892335 4.215424 3.545724 1.414475 3.469117 4.128460 0.000000 2.807970 3.127590 4.080714 1.413662 4.103072 4.194749 2.455375 0.000000 3.389573 3.246806 2.545139 4.242738 5.040661 1.421225 5.151478 4.558818 0.000000 3.913094 4.660540 2.549254 4.011644 5.357104 1.417918 4.243756 4.632227 2.446311 0.000000 4.198704 5.341446 4.846931 2.445599 4.789705 5.185920 1.413445 2.832713 6.156848 5.031953 0.000000 4.140016 4.532862 5.249208 2.443405 5.265590 5.237451 2.829955 1.413226 5.669831 5.361737 2.451332 0.000000 4.677023 4.409654 3.842908 5.218176 6.406725 2.456822 6.075907 5.280556 1.411697 2.820588 6.878059 6.186612 0.000000 5.072800 5.536552 3.849664 5.036257 6.661730 2.460082 5.332591 5.347851 2.827717 1.413553 5.896967 5.909362 2.444638 0.000000 4.691430 5.469188 5.565595 2.821408 5.548114 5.663763 2.449029 2.450119 6.379766 5.539056 1.414976 1.414324 6.926437 6.164942 0.000000 5.391599 5.437252 4.358255 5.567329 7.114994 2.844423 6.161221 5.645774 2.452857 2.449185 6.770844 6.304873 1.414818 1.413706 6.835855 0.000000 2.481323 3.848482 1.104376 3.147537 3.109474 2.181610 3.195243 4.393421 3.470011 2.660824 4.465905 5.386114 4.636392 4.070727 5.416404 4.881037 0.000000 2.435438 3.171966 1.106447 3.941974 3.081711 2.179497 4.505875 4.973459 2.829510 3.325933 5.858934 6.224144 4.175124 4.529396 6.598265 4.872061 1.791697 0.000000 2.466578 3.176881 3.186028 3.956359 1.102296 4.600408 4.489175 5.012720 5.132171 5.714053 5.845819 6.255575 6.539621 7.008323 6.607350 7.364834 3.418706 2.870571 0.000000 2.458390 3.147258 3.961388 3.211766 1.101437 5.226763 3.744256 4.067641 5.771080 6.209452 4.895269 5.145871 7.094751 7.458733 5.494467 7.848684 4.118593 4.098440 1.796143 0.000000 2.501111 3.858907 3.169118 3.160785 1.102645 4.599383 3.154332 4.446026 5.517905 5.351528 4.439025 5.431282 6.854391 6.724633 5.429044 7.380235 2.881824 3.364745 1.804254 1.800754 0.000000 3.056094 4.593248 3.337643 2.190961 3.213187 4.170774 1.097719 3.454268 5.363519 4.266128 2.173782 3.927631 6.387214 5.502579 3.439706 6.453550 2.697438 4.189438 4.145918 3.682496 2.593017 0.000000 2.872268 2.584872 4.251966 2.165555 4.306545 4.255876 3.438086 1.096489 4.275695 4.909727 3.928892 2.197077 4.952824 5.512720 3.454481 5.537035 4.808177 5.003722 5.063705 4.216971 4.884182 4.346756 0.000000 3.184194 2.628756 2.742816 4.383739 4.714974 2.178198 5.464456 4.664558 1.095415 3.437050 6.565197 5.916031 2.181030 3.922742 6.757316 3.446576 3.815986 2.737515 4.663463 5.363289 5.375811 5.682481 4.195771 0.000000 4.131680 5.188151 2.756529 4.006864 5.312170 2.179910 3.865973 4.820796 3.441596 1.097270 4.587500 5.414022 3.917849 2.177393 5.312265 3.441482 2.405876 3.593260 5.748883 6.188426 5.081968 3.702627 5.312706 4.344195 0.000000 5.070252 6.331799 5.518170 3.439143 5.441867 5.899215 2.178323 3.928356 6.988598 5.578959 1.095643 3.444195 7.689601 6.439855 2.180922 7.453625 4.950214 6.507731 6.479606 5.580542 4.898176 2.499223 5.024513 7.461105 4.950400 0.000000 4.984016 5.091968 6.136093 3.436379 6.173379 5.978662 3.925419 2.176803 6.213821 6.098585 3.443859 1.095466 6.564156 6.458583 2.179757 6.687888 6.370618 7.083546 7.126738 5.968008 6.432311 5.023090 2.534432 6.425429 6.257782 4.349099 0.000000 5.353316 4.773588 4.717212 5.980944 7.075955 3.447014 6.962802 5.880511 2.173480 3.916445 7.749454 6.794128 1.095890 3.438567 7.673464 2.179655 5.601027 4.918094 7.136825 7.688669 7.638084 7.335306 5.375260 2.507762 5.013697 8.614883 7.039234 0.000000 5.959978 6.536569 4.725239 5.698982 7.482151 3.450008 5.781254 5.991303 3.923664 2.177401 6.148664 6.344893 3.439828 1.095956 6.419801 2.180302 4.753194 5.444320 7.886657 8.278447 7.429031 5.925356 6.273572 5.018641 2.503266 6.546275 6.868925 4.347085 0.000000 5.787127 6.523728 6.613375 3.917286 6.598184 6.633903 3.441228 3.442742 7.335742 6.374970 2.179114 2.179967 7.767169 6.871015 1.095878 7.558773 6.416858 7.661872 7.669817 6.496183 6.429096 4.342074 4.363688 7.760629 6.102243 2.510143 2.510955 8.494387 6.992875 0.000000 6.438335 6.386493 5.454128 6.518863 8.190411 3.940304 7.096718 6.459577 3.445696 3.443079 7.582841 6.989856 2.182641 2.180980 7.532283 1.095886 5.957215 5.946656 8.444198 8.896318 8.463483 7.438448 6.311964 4.352364 4.347092 8.240673 7.249476 2.513724 2.514068 8.158537 0.000000 0.6226290 0.3629688 0.2886862 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= 193 194 194 195 195 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7868 LenP2D= 25519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.06D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -957.549376649856 -957.423075489344 0.126301160512 -957.781905642725 -0.358830153381 -957.956487875736 -0.174582233011 -958.005329151551 -0.048841275815 -958.010195349533 -0.004866197983 -958.011588347642 -0.001392998108 -958.011660113634 -0.000071765992 -958.011671682856 -0.000011569222 -958.011674788717 -0.000003105861 -958.011717317217 -0.000042528500 -958.011717611667 -0.000000294450 -958.011717710011 -0.000000098345 -958.011717985383 -0.000000275372 -958.011717999532 -0.000000014149 -958.011718000069 -0.000000000538 -958.011718000217 -0.000000000148 -958.011718000213 0.000000000005 -958.011718000 18 9.546637153549e+02 -4.603847222547e+03 1.512052778171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.91049681e-01 -7.43758836e-01 1.33613395e+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 15 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 -0.034680753 -0.017940735 0.107034637 0.030913017 0.035148017 -0.104808294 0.004215140 0.006751888 0.005904061 0.009188869 0.012711217 -0.000780730 -0.006029400 0.006961636 -0.003518251 0.006973282 0.000129932 0.008391055 -0.003247719 -0.001881468 0.009273160 0.000303651 -0.003377814 -0.016250896 -0.000081791 0.007592796 -0.003801662 -0.001679072 -0.001099873 0.001766971 -0.003327795 -0.003393383 0.007353907 0.000157530 -0.001942012 -0.008283442 0.006434331 0.000756372 -0.008492220 -0.001879816 -0.009801720 0.004525178 -0.005862478 -0.009697387 0.000547203 0.005097640 -0.007099366 -0.003820588 -0.004352469 -0.002024832 -0.002008761 -0.004714520 0.000192461 -0.004605662 0.005436847 0.002261937 -0.000434158 -0.002391768 -0.001960432 -0.003317113 0.000171119 -0.004747066 0.006676495 0.001267238 0.003410639 0.003489908 0.001286119 0.002912430 0.003111070 -0.000297986 0.003112263 -0.000102555 -0.003430176 -0.000026902 0.005209684 -0.002097597 -0.002096780 0.004609854 -0.000661998 -0.002274722 -0.004128490 0.002944130 0.000538708 -0.003519652 -0.000458618 -0.004727224 0.002120088 -0.002303464 -0.003789122 -0.000173242 0.003108504 -0.004599459 -0.001967557 0.107034637 0.017419034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.030545713894 -958.030696587058 -0.000150873164 -958.030676633134 0.000019953924 -958.030698380263 -0.000021747128 -958.030699270601 -0.000000890338 -958.030735157954 -0.000035887353 -958.030735762543 -0.000000604590 -958.030735680175 0.000000082369 -958.030735782188 -0.000000102013 -958.030735783999 -0.000000001811 -958.030735784786 -0.000000000787 -958.030735784837 -0.000000000051 -958.030735784834 0.000000000003 -958.030735785 13 9.536964155447e+02 -4.534869422688e+03 1.478192694856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 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 -76.425645 -18.702981 -9.925243 -9.924611 -9.919992 -9.919611 -9.918940 -9.917614 -9.916289 -9.914688 -9.909953 -9.903357 -9.902584 -9.901301 -9.899936 -9.895741 -6.401009 -4.617353 -4.616388 -4.616202 -0.844521 -0.786592 -0.774373 -0.713677 -0.692240 -0.686155 -0.668709 -0.667988 -0.626723 -0.565538 -0.556400 -0.541800 -0.528505 -0.504441 -0.466827 -0.453750 -0.419975 -0.415383 -0.410473 -0.405034 -0.395846 -0.393390 -0.384394 -0.379166 -0.368393 -0.362143 -0.360050 -0.350138 -0.332434 -0.318800 -0.313615 -0.305294 -0.299348 -0.295159 -0.292618 -0.239705 -0.237679 -0.222171 -0.217366 -0.196939 -0.193059 -0.058915 -0.049248 -0.037523 -0.032347 0.027524 0.047790 0.055209 0.062024 0.066014 0.089691 0.098453 0.103461 0.116398 0.123871 0.126691 0.135736 0.137838 0.140237 0.145744 0.150625 0.159151 0.163106 0.166605 0.178626 0.182288 0.197282 0.211174 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166.802448 106.131865 29.120295 15.955157 15.954289 15.955948 15.954750 15.956250 15.956087 15.955962 15.954966 15.954551 15.955139 15.956039 15.956281 15.955927 15.954654 15.600557 14.663095 14.668281 14.669326 2.592972 1.534837 1.495786 1.590050 1.609841 1.619440 1.602661 1.521957 1.539592 1.612551 1.467104 1.430664 1.516862 1.481131 1.162633 1.089804 1.221471 1.345417 1.330559 1.300916 1.159280 1.115143 1.194838 1.137612 1.202166 1.269778 1.230541 1.281741 1.029798 1.461087 1.283227 1.335461 1.450691 1.735905 1.784158 1.164747 1.139236 1.192589 1.287198 2.087203 2.010141 1.406310 1.378885 1.506298 1.383432 2.387893 1.663613 1.780916 1.820970 1.320388 1.459396 1.450358 1.438598 1.348581 1.135991 1.237579 1.126920 1.151353 1.271722 1.233890 1.378480 1.123311 1.337084 1.323642 1.340967 1.268912 1.483183 0.985883 1.201069 0.969867 1.166950 1.357340 1.285568 1.344067 1.362084 1.131869 1.308397 1.441915 1.382255 1.313702 1.318030 1.467020 1.396587 1.586964 1.449409 1.696922 1.714467 1.831812 2.025690 1.495998 1.704000 1.665864 1.683231 1.526815 1.669503 1.613711 1.800995 1.797439 2.084383 2.053314 1.976035 1.922232 2.180433 1.883228 2.038871 2.032618 1.693469 1.759559 2.419834 1.864803 2.216888 2.354323 2.319178 2.492902 2.970802 2.155449 2.856145 2.029975 1.926360 2.409370 2.020359 2.340651 2.729863 2.799204 2.468386 2.505622 2.717655 2.623907 2.754507 2.806974 2.959340 2.860584 2.951982 2.963256 2.988409 3.042768 2.973182 2.898496 3.035652 2.926749 2.988307 2.887615 2.774925 2.709810 2.639393 2.622249 2.628849 2.655132 2.622156 2.561343 2.706631 2.697853 2.819379 2.683060 2.774052 2.901087 2.923823 4.862685 11.479909 11.521238 11.515535 25.546913 57.407564 57.408006 57.407622 57.409434 57.407378 57.404318 57.396863 57.401956 57.394072 57.393606 57.388156 57.395861 57.381942 57.380934 105.848485 431.580306 9.536964155447D+02 PT1871.400S 2018-03-15T13:07:19.000+01:00 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 P 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 1.105734 -0.663775 -0.889987 -0.130775 -0.909288 0.493122 -0.279837 -0.304602 -0.355596 -0.382801 -0.243533 -0.210007 -0.228435 -0.230543 -0.229624 -0.247964 0.244328 0.280436 0.264615 0.271129 0.233440 0.239995 0.288021 0.258703 0.230583 0.236005 0.238164 0.229401 0.226943 0.235127 0.231022 0.00000 -9.91961 -9.91894 -9.91761 -9.91629 -9.91469 -9.90995 -9.90336 -9.90258 -9.90130 -9.89994 -9.89574 -6.40101 -4.61735 -4.61639 -4.61620 -0.84452 -0.78659 -0.77437 -0.71368 -0.69224 -0.68616 -0.66871 -0.66799 -0.62672 -0.56554 -0.55640 -0.54180 -0.52850 -0.50444 -0.46683 -0.45375 -0.41998 -0.41538 -0.41047 -0.40503 -0.39585 -0.39339 -0.38439 -0.37917 -0.36839 -0.36214 -0.36005 -0.35014 -0.33243 -0.31880 -0.31361 -0.30529 -0.29935 -0.29516 -0.29262 -0.23970 -0.23768 -0.22217 -0.21737 -0.19694 -0.19306 -0.05891 -0.04925 -0.03752 -0.03235 0.02752 0.04779 0.05521 0.06202 0.06601 0.08969 0.09845 0.10346 0.11640 0.12387 0.12669 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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 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 -76.42564 -18.70298 -9.92524 -9.92461 -9.91999 -9.91961 -9.91894 -9.91761 -9.91629 -9.91469 -9.90995 -9.90336 -9.90258 -9.90130 -9.89994 -9.89574 -6.40101 -4.61735 -4.61639 -4.61620 -0.84452 -0.78659 -0.77437 -0.71368 -0.69224 -0.68616 -0.66871 -0.66799 -0.62672 -0.56554 -0.55640 -0.54180 -0.52850 -0.50444 -0.46683 -0.45375 -0.41998 -0.41538 -0.41047 -0.40503 -0.39585 -0.39339 -0.38439 -0.37917 -0.36839 -0.36214 -0.36005 -0.35014 -0.33243 -0.31880 -0.31361 -0.30529 -0.29935 -0.29516 -0.29262 -0.23970 -0.23768 -0.22217 -0.21737 -0.19694 -0.19306 -0.05891 -0.04925 -0.03752 -0.03235 0.02752 0.04779 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0.21499 0.51680 0.26151 0.51562 0.25307 0.51505 0.25040 0.51599 0.25741 0.51631 0.26050 0.51539 0.25248 0.51609 0.25729 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 P 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 1.022166 -0.664485 -0.862375 -0.113935 -0.878308 0.516773 -0.276486 -0.301903 -0.344852 -0.417790 -0.230039 -0.206340 -0.231899 -0.220797 -0.225062 -0.241494 0.240431 0.274184 0.261853 0.276588 0.231502 0.226952 0.294802 0.274412 0.221697 0.231306 0.234549 0.226600 0.223189 0.232135 0.226626 0.00000 -7.24725803e-01 -6.10364025e-01 1.47685688e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8421 -1.5514 3.7538 4.4599 -97.5945 -97.4962 -98.9921 0.5833 -4.5388 9.8744 0.4331 0.5314 -0.9645 0.5833 -4.5388 9.8744 7.0015 -58.7665 1.0726 -3.1557 -43.7392 -20.6230 -4.6414 -35.6641 24.3508 -4.2109 -3339.9020 -1650.4305 -708.5350 90.5616 -99.0291 59.6547 28.8875 -7.1070 -3.4912 -706.4344 -621.3005 -427.6048 -4.9035 16.4212 41.7027 0 -958.0307358 6.844E-9 1.872E-5 0.3220144,0.395089,-0.7171035,0.4336939,-3.374498,7.3413457 C01 [X(C14H15O1P1)] -0.7247258 -0.610364 1.4768569 @ 0.000059187 0.000021276 -0.000000655 -0.000007537 -0.000001827 -0.000047217 0.000029425 -0.000009040 -0.000011903 -0.000032501 0.000002159 -0.000012113 -0.000042194 0.000082824 0.000040652 -0.000029277 0.000040280 -0.000003634 -0.000017834 -0.000029886 0.000014224 0.000004970 -0.000019905 -0.000011813 -0.000007703 -0.000001591 0.000043766 0.000006114 -0.000020163 0.000013510 0.000006518 0.000006255 -0.000007630 0.000004624 -0.000003455 -0.000005116 0.000027400 0.000012360 -0.000003885 -0.000001008 -0.000002804 0.000014970 -0.000004271 -0.000014721 -0.000024312 -0.000006855 0.000009001 0.000005116 -0.000016315 -0.000008285 -0.000009677 -0.000003783 0.000008940 0.000015776 -0.000007379 -0.000012586 0.000007327 -0.000005837 -0.000028165 -0.000009485 0.000009087 -0.000027991 -0.000005946 -0.000005805 0.000004523 -0.000002541 0.000003079 0.000008371 -0.000003552 0.000013447 -0.000008995 0.000005137 -0.000002568 0.000002556 0.000007992 -0.000003511 -0.000005928 -0.000005738 0.000010819 -0.000000704 -0.000015578 0.000002597 0.000002244 0.000007250 0.000000322 0.000000406 0.000006902 0.000004802 -0.000005664 -0.000011717 0.000011986 0.000000516 0.000009892 215.12296099999992 AuxInfo=1/0/N:5,16,15,13,14,11,12,9,10,7,8,3,6,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.4/rA:31P4O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s4;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s3;s3;s5;s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000271743 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H15OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.12296099999992 0 1 AuxInfo=1/0/N:5,16,15,13,14,11,12,9,10,7,8,3,6,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.4/rA:31P4O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s4;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s3;s3;s5;s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27835.inp" -scrdir="/scratch/" chk=000271743-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 000271743 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 31 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 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 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 (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| 0.000440 0.000074 0.086671 0.029234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.074243e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1144.9495830214 198 456 198 61 61 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 31 31 31 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 0 215.12296099999992 AuxInfo=1/0/N:5,16,15,13,14,11,12,9,10,7,8,3,6,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.4/rA:31P4O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s4;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s3;s3;s5;s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620074 0.000000 1.911737 2.957827 0.000000 1.871519 2.899529 3.028743 0.000000 1.880483 2.933182 2.997556 2.998963 0.000000 2.857745 3.416229 1.513850 3.523614 4.374242 0.000000 2.892335 4.215424 3.545723 1.414475 3.469117 4.128460 0.000000 2.807969 3.127590 4.080714 1.413661 4.103072 4.194749 2.455375 0.000000 3.389573 3.246807 2.545139 4.242738 5.040661 1.421225 5.151478 4.558818 0.000000 3.913094 4.660540 2.549254 4.011645 5.357104 1.417918 4.243756 4.632227 2.446311 0.000000 4.198704 5.341446 4.846931 2.445599 4.789705 5.185920 1.413445 2.832714 6.156848 5.031953 0.000000 4.140016 4.532862 5.249207 2.443405 5.265590 5.237452 2.829955 1.413226 5.669830 5.361737 2.451332 0.000000 4.677023 4.409654 3.842908 5.218176 6.406724 2.456822 6.075906 5.280556 1.411697 2.820588 6.878059 6.186612 0.000000 5.072799 5.536551 3.849663 5.036256 6.661730 2.460081 5.332590 5.347850 2.827717 1.413552 5.896966 5.909361 2.444638 0.000000 4.691431 5.469188 5.565595 2.821409 5.548114 5.663763 2.449030 2.450119 6.379766 5.539057 1.414976 1.414323 6.926437 6.164941 0.000000 5.391599 5.437253 4.358255 5.567329 7.114995 2.844423 6.161221 5.645774 2.452857 2.449185 6.770844 6.304873 1.414818 1.413706 6.835855 0.000000 2.481323 3.848483 1.104375 3.147538 3.109474 2.181610 3.195243 4.393420 3.470011 2.660824 4.465905 5.386114 4.636392 4.070726 5.416405 4.881037 0.000000 2.435438 3.171965 1.106447 3.941975 3.081712 2.179497 4.505875 4.973459 2.829511 3.325934 5.858935 6.224144 4.175124 4.529396 6.598266 4.872061 1.791697 0.000000 2.466579 3.176881 3.186028 3.956360 1.102296 4.600408 4.489175 5.012720 5.132171 5.714053 5.845819 6.255575 6.539620 7.008322 6.607351 7.364834 3.418706 2.870571 0.000000 2.458390 3.147257 3.961388 3.211766 1.101436 5.226763 3.744256 4.067640 5.771080 6.209452 4.895269 5.145871 7.094750 7.458732 5.494467 7.848684 4.118593 4.098440 1.796143 0.000000 2.501111 3.858907 3.169118 3.160784 1.102645 4.599383 3.154331 4.446025 5.517905 5.351528 4.439024 5.431281 6.854390 6.724632 5.429044 7.380235 2.881824 3.364745 1.804254 1.800753 0.000000 3.056094 4.593248 3.337643 2.190961 3.213186 4.170774 1.097718 3.454267 5.363519 4.266129 2.173781 3.927630 6.387214 5.502579 3.439706 6.453551 2.697439 4.189439 4.145917 3.682495 2.593017 0.000000 2.872268 2.584873 4.251967 2.165555 4.306545 4.255877 3.438087 1.096489 4.275695 4.909728 3.928892 2.197077 4.952824 5.512720 3.454481 5.537036 4.808178 5.003723 5.063705 4.216971 4.884182 4.346756 0.000000 3.184194 2.628756 2.742817 4.383738 4.714974 2.178198 5.464456 4.664557 1.095416 3.437050 6.565197 5.916031 2.181030 3.922742 6.757316 3.446577 3.815986 2.737515 4.663463 5.363289 5.375811 5.682481 4.195771 0.000000 4.131679 5.188152 2.756529 4.006864 5.312170 2.179910 3.865972 4.820796 3.441596 1.097270 4.587499 5.414022 3.917849 2.177393 5.312265 3.441483 2.405876 3.593261 5.748883 6.188426 5.081967 3.702628 5.312706 4.344196 0.000000 5.070251 6.331799 5.518169 3.439143 5.441867 5.899215 2.178323 3.928355 6.988598 5.578959 1.095642 3.444194 7.689601 6.439854 2.180922 7.453625 4.950214 6.507731 6.479606 5.580542 4.898175 2.499223 5.024513 7.461105 4.950399 0.000000 4.984016 5.091968 6.136093 3.436378 6.173379 5.978663 3.925419 2.176803 6.213821 6.098585 3.443859 1.095465 6.564156 6.458582 2.179756 6.687889 6.370618 7.083546 7.126738 5.968007 6.432310 5.023089 2.534431 6.425429 6.257782 4.349098 0.000000 5.353316 4.773589 4.717213 5.980944 7.075956 3.447015 6.962802 5.880511 2.173480 3.916445 7.749454 6.794129 1.095890 3.438567 7.673464 2.179656 5.601028 4.918095 7.136825 7.688669 7.638084 7.335306 5.375261 2.507762 5.013698 8.614883 7.039234 0.000000 5.959977 6.536569 4.725238 5.698981 7.482151 3.450008 5.781253 5.991303 3.923664 2.177400 6.148664 6.344893 3.439828 1.095956 6.419800 2.180303 4.753194 5.444320 7.886656 8.278446 7.429031 5.925356 6.273572 5.018641 2.503266 6.546274 6.868924 4.347086 0.000000 5.787127 6.523728 6.613375 3.917285 6.598183 6.633903 3.441228 3.442741 7.335742 6.374970 2.179114 2.179967 7.767168 6.871015 1.095877 7.558773 6.416858 7.661872 7.669817 6.496183 6.429095 4.342074 4.363688 7.760629 6.102243 2.510143 2.510954 8.494387 6.992875 0.000000 6.438334 6.386494 5.454127 6.518862 8.190411 3.940303 7.096717 6.459577 3.445695 3.443079 7.582841 6.989856 2.182642 2.180980 7.532282 1.095886 5.957215 5.946656 8.444197 8.896317 8.463483 7.438448 6.311964 4.352365 4.347091 8.240672 7.249476 2.513724 2.514068 8.158537 0.000000 C14H15OP 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 0 215.12296099999992 AuxInfo=1/0/N:5,16,15,13,14,11,12,9,10,7,8,3,6,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.4/rA:31P4O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s4;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s3;s3;s5;s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6226290 0.3629688 0.2886863 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= 8515 NPrTT= 42575 LenC2= 7868 LenP2D= 25519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.06D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -957.576520378232 -957.210221666260 0.366298711972 -957.750708811436 -0.540487145176 -957.996975433281 -0.246266621845 -958.024739785137 -0.027764351856 -958.029048236337 -0.004308451200 -958.030639076752 -0.001590840415 -958.030816698306 -0.000177621554 -958.030855506937 -0.000038808631 -958.030869684728 -0.000014177791 -958.030871636915 -0.000001952187 -958.030753287377 0.000118349537 -958.030753961085 -0.000000673707 -958.030753750997 0.000000210087 -958.030754013207 -0.000000262210 -958.030754023688 -0.000000010481 -958.030754024175 -0.000000000487 -958.030754024364 -0.000000000188 -958.030754024432 -0.000000000068 -958.030754024 19 9.536963271996e+02 -4.534869237973e+03 1.478192573727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023932. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.71D-15 1.04D-09 XBig12= 3.22D+02 7.74D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.71D-15 1.04D-09 XBig12= 6.77D+01 1.35D+00. 93 vectors produced by pass 2 Test12= 8.71D-15 1.04D-09 XBig12= 4.51D-01 6.09D-02. 93 vectors produced by pass 3 Test12= 8.71D-15 1.04D-09 XBig12= 7.82D-05 7.41D-04. 65 vectors produced by pass 4 Test12= 8.71D-15 1.04D-09 XBig12= 2.02D-08 1.74D-05. 6 vectors produced by pass 5 Test12= 8.71D-15 1.04D-09 XBig12= 2.05D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 8.71D-15 1.04D-09 XBig12= 1.11D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 446 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.574 1.432 179.593 -20.539 1.665 156.289 257.800 -3.894 338.272 -64.105 21.536 358.506 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2004.200S 2018-03-15T13:15:46.000+01:00 -76.42565 -18.70299 -9.92524 -9.92461 -9.92000 -9.91964 -9.91894 -9.91761 -9.91629 -9.91469 -9.90996 -9.90335 -9.90258 -9.90129 -9.89993 -9.89574 -6.40102 -4.61736 -4.61639 -4.61621 -0.84453 -0.78659 -0.77438 -0.71368 -0.69224 -0.68615 -0.66870 -0.66799 -0.62673 -0.56554 -0.55640 -0.54180 -0.52851 -0.50444 -0.46683 -0.45376 -0.41998 -0.41538 -0.41047 -0.40504 -0.39585 -0.39339 -0.38439 -0.37917 -0.36839 -0.36214 -0.36005 -0.35014 -0.33244 -0.31880 -0.31361 -0.30530 -0.29935 -0.29516 -0.29262 -0.23970 -0.23768 -0.22216 -0.21736 -0.19694 -0.19306 -0.05891 -0.04924 -0.03752 -0.03234 0.02752 0.04779 0.05519 0.06202 0.06600 0.08969 0.09846 0.10346 0.11639 0.12387 0.12669 0.13574 0.13784 0.14024 0.14575 0.15062 0.15913 0.16310 0.16660 0.17863 0.18229 0.19728 0.21118 0.21729 0.22550 0.23172 0.23995 0.24880 0.25740 0.26525 0.27073 0.27533 0.27877 0.28628 0.28752 0.30276 0.31377 0.32612 0.33480 0.33589 0.34948 0.35240 0.35741 0.36082 0.36927 0.37386 0.37917 0.38743 0.39290 0.39451 0.40279 0.41064 0.41237 0.41883 0.42978 0.43699 0.44452 0.44887 0.46180 0.46416 0.47458 0.48552 0.50834 0.52178 0.52663 0.57032 0.57743 0.58970 0.60022 0.61093 0.61904 0.62719 0.63455 0.64811 0.66391 0.67416 0.68711 0.71838 0.72541 0.77222 0.78177 0.81214 0.82622 0.84712 0.87443 0.89679 0.90998 0.91769 0.92325 0.93969 0.95471 0.96838 0.97669 0.99658 1.01925 1.03596 1.05465 1.06221 1.07998 1.10184 1.11783 1.12184 1.13744 1.16590 1.17568 1.23907 1.26028 1.30472 1.32673 1.33273 1.48462 1.49282 1.59090 4.76313 4.78764 4.85212 6.40664 22.30360 22.32006 22.53358 22.53858 22.54296 22.55863 22.56960 22.62393 22.63667 22.66352 22.66833 22.68390 22.76577 22.78096 41.53556 166.80244 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 P 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 1.022017 -0.664460 -0.862650 -0.113695 -0.878268 0.516923 -0.276574 -0.301866 -0.344826 -0.417779 -0.230038 -0.206379 -0.231874 -0.220756 -0.225082 -0.241558 0.240522 0.274254 0.261841 0.276591 0.231501 0.226967 0.294794 0.274345 0.221658 0.231286 0.234559 0.226592 0.223167 0.232130 0.226657 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 P O C C C C C C C C C C C C C C 1.022017 -0.664460 -0.347874 -0.113695 -0.108334 0.516923 -0.049607 -0.007073 -0.070481 -0.196120 0.001249 0.028180 -0.005282 0.002411 0.007048 -0.014901 0.00000 6.87775188e-01 -6.06878750e-01 -1.49583587e+00 1.66573673e+02 1.43170661e+00 1.79592834e+02 -2.05389997e+01 1.66512904e+00 1.56288922e+02 -8.4693 -0.0013 0.0004 0.0007 7.9741 15.8832 22.5362 27.5296 42.7155 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5032 27.2690 42.5823 89.7084 95.2543 109.3556 129.3136 173.5653 199.5329 221.5370 230.6938 309.5892 327.9278 343.5737 387.9508 398.0833 403.5263 469.6786 494.3159 563.9687 611.0808 614.4408 637.7553 667.1570 694.1441 699.9641 707.5844 762.6719 764.3358 807.3416 845.5156 851.0233 863.3137 897.2581 913.5433 934.1169 939.3216 971.3733 983.4941 987.7235 988.9589 992.2720 994.5879 1009.4737 1020.8437 1027.9926 1072.6167 1081.9865 1091.8998 1142.9453 1172.5598 1173.8653 1187.3313 1192.9199 1207.6960 1231.2650 1307.9387 1321.5314 1330.4311 1380.2977 1383.0200 1424.2292 1426.0473 1433.6783 1442.4681 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