Gaussian 09 GINC-KIMIK2027 CBGUSER 000262046 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 295.2091609999998 0 1 AuxInfo=1/0/N:22,23,21,17,19,18,20,15,16,11,13,12,14,9,10,5,6,7,8,4,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40PC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s17s19;s18s20;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25774.inp" -scrdir="/scratch/" chk=000262046.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 000262046 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 31 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 2 3 4 5 7 6 8 9 10 6 24 25 11 13 12 14 15 26 16 27 17 28 18 29 19 30 20 31 21 32 21 33 22 34 23 35 22 36 23 37 38 39 40 1.8763 1.8763 1.8581 1.3493 1.4556 1.3493 1.4556 1.3971 1.3971 1.4692 1.0854 1.0854 1.4069 1.4054 1.4069 1.4054 1.3999 1.0928 1.4 1.0928 1.3962 1.0888 1.3962 1.0888 1.3973 1.0892 1.3972 1.0892 1.3983 1.0885 1.3982 1.0885 1.3988 1.0889 1.3988 1.0889 1.3983 1.0891 1.3983 1.0891 1.0884 1.0878 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 1 1 5 1 1 6 1 1 9 2 2 6 3 3 5 2 2 11 3 3 12 4 4 15 4 4 16 7 7 17 8 8 18 7 7 19 8 8 20 9 9 21 10 10 21 11 11 22 12 12 23 13 13 22 14 14 23 15 15 16 17 17 19 18 18 20 1 1 1 2 2 2 3 3 3 4 4 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 4 5 7 7 6 8 8 9 10 10 6 24 24 5 25 25 11 13 13 12 14 14 15 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 21 33 33 22 34 34 23 35 35 22 36 36 23 37 37 16 38 38 19 39 39 20 40 40 90.9208 108.0499 108.0431 107.6145 122.8036 129.4674 107.6145 122.7995 129.4718 119.489 119.4642 120.9042 116.5351 124.302 119.1615 116.5351 124.3018 119.1617 119.2564 121.1468 119.5965 119.2597 121.143 119.5969 119.341 122.0753 118.5835 119.3404 122.0819 118.5774 120.067 119.6879 120.245 120.067 119.6885 120.2444 119.9188 120.282 119.7969 119.9184 120.2813 119.798 120.2503 119.7593 119.9903 120.2501 119.7561 119.9938 120.2171 119.8332 119.9497 120.2169 119.8325 119.9505 120.3641 119.7108 119.9251 120.3642 119.7113 119.9245 119.9116 120.0422 120.0461 119.836 120.0784 120.0855 119.836 120.0789 120.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3 3 4 4 2 2 4 4 2 2 3 3 1 1 7 7 1 1 5 5 1 1 8 8 1 1 6 6 1 1 10 10 1 1 9 9 2 2 24 24 2 2 13 13 2 2 11 11 3 3 14 14 3 3 12 12 4 4 26 26 4 4 27 27 7 7 28 28 8 8 29 29 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 5 7 5 7 6 8 6 8 9 10 9 10 6 24 6 24 11 13 11 13 5 25 5 25 12 14 12 14 15 26 15 26 16 27 16 27 3 25 3 25 17 28 17 28 19 30 19 30 18 29 18 29 20 31 20 31 21 32 21 32 21 33 21 33 22 34 22 34 23 35 23 35 22 36 22 36 23 37 23 37 16 38 16 38 15 38 15 38 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 40 -7.7331 175.8213 -117.0652 66.4892 7.7327 -175.8177 117.0711 -66.4793 -43.5586 140.7425 -140.6777 43.6234 6.056 -174.3778 -177.8145 1.7517 -117.5427 62.2365 66.8472 -113.3736 -6.0548 174.3832 177.8118 -1.7503 117.511 -62.2661 -66.8741 113.3487 -176.1792 4.0034 -0.5438 179.6388 176.1824 -3.9994 0.546 -179.6358 -0.0008 179.5849 -179.5904 -0.0048 179.525 -0.3528 -0.2577 179.8645 -179.6292 0.92 0.1492 -179.3015 -179.5233 0.3546 0.2574 -179.8647 179.6272 -0.9217 -0.1493 179.3018 0.2357 -179.8454 -179.9405 -0.0216 -0.2401 179.8423 179.9353 0.0177 0.1392 -179.9539 -179.9837 -0.0768 -0.1386 179.9536 179.9842 0.0764 0.0782 -179.8862 179.5316 -0.4328 -0.078 179.8858 -179.5317 0.4321 0.0627 179.9629 -179.8561 0.0441 -0.0604 -179.9606 179.857 -0.0432 0.0887 179.9828 -179.818 0.0761 -0.0892 -179.9826 179.8185 -0.075 -0.1979 179.908 179.7664 -0.1277 0.198 -179.9086 -179.7657 0.1277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 13579 LenP2D= 42524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.45D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00509 0.00686 0.01282 0.01524 0.01612 0.01772 0.01843 0.01870 0.01934 0.01990 0.02009 0.02020 0.02043 0.02062 0.02073 0.02088 0.02097 0.02101 0.02105 0.02105 0.02109 0.02112 0.02114 0.02118 0.02119 0.02121 0.02124 0.02128 0.02136 0.02168 0.02211 0.02299 0.02398 0.02438 0.02598 0.08623 0.09385 0.12743 0.15525 0.15828 0.15905 0.15955 0.15991 0.15997 0.15999 0.15999 0.16000 0.16001 0.16003 0.16010 0.16021 0.16041 0.16069 0.16169 0.18822 0.21152 0.21354 0.21762 0.21977 0.21997 0.22005 0.22020 0.22056 0.22115 0.22709 0.22999 0.23399 0.23575 0.24140 0.24435 0.24896 0.25931 0.26588 0.34250 0.34587 0.34738 0.34913 0.34917 0.34924 0.34926 0.34942 0.34954 0.34982 0.34991 0.34998 0.35019 0.35049 0.35063 0.35192 0.35393 0.35903 0.37519 0.37781 0.41381 0.41538 0.41559 0.41603 0.41685 0.42596 0.44782 0.45054 0.45321 0.45446 0.45577 0.45764 0.45938 0.46026 0.46137 0.46190 0.46223 0.50389 0.51445 0.53892 RFO step: Lambda=-1.16339627D-08. 1 2 3 0.00256472 0.00000460 0.00000000 0.00000278 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.55058 3.55237 3.57183 2.62525 2.77210 2.62492 2.77169 2.67551 2.67683 2.74515 2.07130 2.07115 2.69945 2.69501 2.69939 2.69524 2.67463 2.07163 2.66841 2.07092 2.66136 2.07067 2.66131 2.07063 2.66410 2.07274 2.66412 2.07275 2.66975 2.07066 2.67560 2.07081 2.67611 2.07131 2.67610 2.07125 2.67273 2.07076 2.67269 2.07079 2.07094 2.07028 2.07027 1.57141 1.81034 1.81029 1.90095 2.15576 2.22391 1.90070 2.15554 2.22414 2.06565 2.12714 2.09039 2.01992 2.14671 2.11579 2.01969 2.14643 2.11629 2.11220 2.11500 2.05584 2.11202 2.11531 2.05574 2.09692 2.09134 2.09492 2.09451 2.08933 2.09934 2.11178 2.08624 2.08490 2.11180 2.08612 2.08498 2.11436 2.07941 2.08915 2.11439 2.07943 2.08904 2.09439 2.09083 2.09796 2.09794 2.08974 2.09550 2.10209 2.08870 2.09234 2.10218 2.08865 2.09229 2.10007 2.08876 2.09434 2.10007 2.08874 2.09436 2.09221 2.09565 2.09533 2.08217 2.09992 2.10109 2.08212 2.10001 2.10104 -0.12779 3.08570 -1.94541 1.26808 0.12772 -3.08905 1.94540 -1.27137 -2.38038 0.75932 2.27168 -0.87180 0.10027 -2.99972 -3.11681 0.06639 -2.87836 0.24475 0.34891 -2.81117 -0.10001 2.99984 3.12053 -0.06281 2.87196 -0.25270 -0.35924 2.79929 3.13997 0.00008 0.00023 -3.13967 -3.13850 0.00123 0.00118 3.14090 -0.00014 -3.10077 3.10065 0.00002 3.13552 0.01885 0.01181 -3.10486 -3.13045 0.03595 -0.00677 -3.12355 -3.13747 -0.02177 -0.01224 3.10345 3.13233 -0.03657 0.00714 3.12143 -0.00138 3.14139 3.13851 -0.00190 -0.00143 3.14021 -3.14115 0.00049 -0.00854 -3.13863 3.10815 -0.02194 0.00864 3.13876 -3.10707 0.02305 -0.00160 -3.13763 3.11505 -0.02098 0.00162 3.13655 -3.11252 0.02241 0.00113 -3.14003 3.14154 0.00038 0.00027 3.14143 -3.14137 -0.00021 -0.00012 -3.13719 3.12995 -0.00712 0.00043 3.13792 -3.12968 0.00781 0.00514 -3.14098 3.14115 -0.00497 -0.00551 3.14019 -3.14041 0.00528 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00002 0.00002 0.00000 0.00004 0.00002 0.00002 0.00001 0.00004 0.00003 -0.00001 0.00001 0.00001 0.00003 3.55057 3.55256 3.57190 2.62524 2.77213 2.62489 2.77167 2.67549 2.67682 2.74514 2.07129 2.07115 2.69945 2.69499 2.69938 2.69523 2.67465 2.07163 2.66840 2.07092 2.66135 2.07067 2.66131 2.07063 2.66410 2.07274 2.66413 2.07275 2.66973 2.07066 2.67561 2.07081 2.67612 2.07131 2.67610 2.07125 2.67272 2.07076 2.67269 2.07079 2.07094 2.07028 2.07027 1.57136 1.81013 1.81018 1.90100 2.15573 2.22389 1.90071 2.15556 2.22411 2.06571 2.12706 2.09041 2.01992 2.14670 2.11581 2.01969 2.14640 2.11633 2.11222 2.11498 2.05584 2.11200 2.11531 2.05576 2.09692 2.09130 2.09496 2.09450 2.08937 2.09931 2.11178 2.08626 2.08488 2.11179 2.08612 2.08499 2.11436 2.07943 2.08913 2.11439 2.07943 2.08904 2.09438 2.09084 2.09796 2.09794 2.08975 2.09550 2.10209 2.08871 2.09233 2.10219 2.08866 2.09229 2.10007 2.08876 2.09434 2.10006 2.08875 2.09436 2.09222 2.09564 2.09533 2.08217 2.09992 2.10109 2.08213 2.10001 2.10104 -0.12775 3.08564 -1.94523 1.26816 0.12762 -3.08919 1.94506 -1.27175 -2.38431 0.75527 2.26790 -0.87570 0.10031 -2.99978 -3.11667 0.06643 -2.87885 0.24422 0.34830 -2.81182 -0.09986 2.99996 3.12072 -0.06265 2.87144 -0.25327 -0.35980 2.79868 3.13994 0.00011 0.00031 -3.13952 -3.13831 0.00136 0.00124 3.14092 -0.00027 -3.10087 3.10062 0.00002 3.13548 0.01881 0.01181 -3.10487 -3.13040 0.03587 -0.00676 -3.12367 -3.13755 -0.02190 -0.01228 3.10337 3.13242 -0.03657 0.00718 3.12138 -0.00156 3.14130 3.13826 -0.00206 -0.00155 3.14010 -3.14121 0.00043 -0.00853 -3.13861 3.10816 -0.02191 0.00864 3.13875 -3.10702 0.02308 -0.00161 -3.13767 3.11516 -0.02089 0.00160 3.13650 -3.11245 0.02245 0.00126 -3.13988 3.14157 0.00043 0.00029 3.14144 -3.14135 -0.00021 -0.00013 -3.13719 3.12992 -0.00714 0.00045 3.13792 -3.12964 0.00784 0.00516 -3.14097 3.14120 -0.00493 -0.00552 3.14019 -3.14040 0.00531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.016525 0.002565 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.566962e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 2 3 4 5 7 6 8 9 10 6 24 25 11 13 12 14 15 26 16 27 17 28 18 29 19 30 20 31 21 32 21 33 22 34 23 35 22 36 23 37 38 39 40 1.8789 1.8798 1.8901 1.3892 1.4669 1.389 1.4667 1.4158 1.4165 1.4527 1.0961 1.096 1.4285 1.4261 1.4285 1.4263 1.4154 1.0963 1.4121 1.0959 1.4083 1.0958 1.4083 1.0957 1.4098 1.0968 1.4098 1.0969 1.4128 1.0957 1.4159 1.0958 1.4161 1.0961 1.4161 1.0961 1.4143 1.0958 1.4143 1.0958 1.0959 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 1 1 5 1 1 6 1 1 9 2 2 6 3 3 5 2 2 11 3 3 12 4 4 15 4 4 16 7 7 17 8 8 18 7 7 19 8 8 20 9 9 21 10 10 21 11 11 22 12 12 23 13 13 22 14 14 23 15 15 16 17 17 19 18 18 20 1 1 1 2 2 2 3 3 3 4 4 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 4 5 7 7 6 8 8 9 10 10 6 24 24 5 25 25 11 13 13 12 14 14 15 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 21 33 33 22 34 34 23 35 35 22 36 36 23 37 37 16 38 38 19 39 39 20 40 40 90.0352 103.7248 103.7218 108.9163 123.5157 127.4208 108.9019 123.5035 127.4336 118.3533 121.876 119.7707 115.7327 122.9976 121.2259 115.7196 122.9815 121.2547 121.0204 121.1806 117.7909 121.0096 121.1983 117.7853 120.1449 119.8251 120.0299 120.0066 119.71 120.2833 120.9961 119.5327 119.456 120.9973 119.5258 119.4604 121.144 119.1416 119.6993 121.1457 119.1428 119.6931 119.9998 119.796 120.2042 120.2034 119.7332 120.0635 120.4411 119.6737 119.882 120.4463 119.6711 119.8794 120.3253 119.6769 119.9971 120.3249 119.6759 119.998 119.8746 120.0717 120.0537 119.2994 120.3165 120.3836 119.2969 120.3219 120.3807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3 3 4 4 2 2 4 4 2 2 3 3 1 1 7 7 1 1 5 5 1 1 8 8 1 1 6 6 1 1 10 10 1 1 9 9 2 2 24 24 2 2 13 13 2 2 11 11 3 3 14 14 3 3 12 12 4 4 26 26 4 4 27 27 7 7 28 28 8 8 29 29 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 5 7 5 7 6 8 6 8 9 10 9 10 6 24 6 24 11 13 11 13 5 25 5 25 12 14 12 14 15 26 15 26 16 27 16 27 3 25 3 25 17 28 17 28 19 30 19 30 18 29 18 29 20 31 20 31 21 32 21 32 21 33 21 33 22 34 22 34 23 35 23 35 22 36 22 36 23 37 23 37 16 38 16 38 15 38 15 38 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 -7.3217 176.7977 -111.464 72.6554 7.3179 -176.9893 111.463 -72.8441 -136.386 43.5057 130.1577 -49.9506 5.745 -171.8712 -178.5799 3.8039 -164.9177 14.0231 19.9909 -161.0683 -5.7301 171.878 178.7933 -3.5986 164.5509 -14.4789 -20.5828 160.3873 179.907 0.0045 0.013 -179.8896 -179.8227 0.0703 0.0675 179.9605 -0.0079 -177.6609 177.6542 0.0012 179.6521 1.08 0.6765 -177.8956 -179.3615 2.0599 -0.3876 -178.9662 -179.7636 -1.2475 -0.7016 177.8145 179.4692 -2.0952 0.4091 178.8446 -0.0792 179.9886 179.8231 -0.109 -0.082 179.9207 -179.9744 0.0283 -0.489 -179.83 178.0841 -1.2568 0.4949 179.8379 -178.0221 1.3209 -0.0915 -179.7729 178.4792 -1.2021 0.093 179.711 -178.334 1.2839 0.0649 -179.9102 179.9967 0.0217 0.0157 179.9907 -179.987 -0.0119 -0.0067 -179.7475 179.3329 -0.4079 0.0245 179.7894 -179.3173 0.4477 0.2944 -179.965 179.9748 -0.2846 -0.3157 179.9194 -179.9325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.2091609999998 AuxInfo=1/0/N:22,23,21,17,19,18,20,15,16,11,13,12,14,9,10,5,6,7,8,4,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40PC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s17s19;s18s20;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.876319 0.000000 1.876337 2.674765 0.000000 1.858075 3.022162 3.022047 0.000000 2.621699 1.349266 2.397973 3.876051 0.000000 2.621705 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AuxInfo=1/0/N:22,23,21,17,19,18,20,15,16,11,13,12,14,9,10,5,6,7,8,4,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40PC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s17s19;s18s20;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.878887 0.000000 1.879834 2.658634 0.000000 1.890130 2.964454 2.965136 0.000000 2.674423 1.389224 2.406459 3.818404 0.000000 2.674886 2.406778 1.389049 3.818719 1.452668 0.000000 2.953958 1.466933 4.105712 3.656661 2.560967 3.820185 0.000000 2.954468 4.105460 1.466713 3.658999 3.819806 2.560754 5.530762 0.000000 2.849372 4.150523 4.107646 1.415821 5.145563 5.126744 4.600123 4.520155 0.000000 2.899462 3.332308 3.386222 1.416515 3.894264 3.919590 3.981782 4.077730 2.450035 0.000000 4.261097 2.520368 5.106683 4.793403 3.076241 4.499100 1.428485 6.563533 5.798332 4.778050 0.000000 4.260853 5.106664 2.520017 4.791385 4.499959 3.077503 6.563249 1.428456 5.708643 4.879454 7.419882 0.000000 3.278621 2.520322 4.868834 3.810769 3.814710 4.902497 1.426137 6.174797 4.335137 4.444610 2.444202 7.375109 0.000000 3.280296 4.868649 2.520455 3.820846 4.901184 3.813347 6.175443 1.426260 4.242850 4.555035 7.376421 2.444210 6.526792 0.000000 4.181220 5.288075 5.254316 2.453658 6.239855 6.224246 5.605227 5.540310 1.415354 2.829943 6.641107 6.561481 5.318034 5.247228 0.000000 4.211475 4.669544 4.708886 2.449704 5.252624 5.271755 5.105977 5.183422 2.825691 1.412064 5.768285 5.852958 5.403382 5.500431 2.448122 0.000000 5.409118 3.813068 6.449250 5.784696 4.476044 5.900615 2.469010 7.898007 6.593525 5.784860 1.408329 8.802549 2.819240 8.624209 7.312816 6.589595 0.000000 5.409153 6.449262 3.812740 5.785127 5.901100 4.476619 7.897920 2.468978 6.488229 5.903717 8.803043 1.408305 8.622859 2.819164 7.217652 6.696225 10.176157 0.000000 4.676522 3.815111 6.264345 5.000414 5.014279 6.215497 2.470021 7.579643 5.351727 5.511013 2.821878 8.766113 1.409779 7.911571 6.134436 6.269871 2.442572 10.021920 0.000000 4.678024 6.264295 3.815173 5.010552 6.214369 5.013050 7.580383 2.470159 5.244404 5.636970 8.767775 2.821908 7.911369 1.409790 6.045765 6.387671 10.023571 2.442519 9.285398 0.000000 4.722308 5.501086 5.501918 2.832745 6.285288 6.285661 5.820682 5.824709 2.449226 2.451565 6.628539 6.626017 5.786814 5.802819 1.412771 1.415865 7.311360 7.313257 6.555015 6.573786 0.000000 5.588624 4.328375 6.951687 5.881307 5.290226 6.644957 2.861479 8.351351 6.410475 6.111400 2.451481 9.411943 2.449763 8.868759 7.095551 6.822923 1.416138 10.735929 1.414346 10.264512 7.285456 0.000000 5.589450 6.951734 4.328261 5.887006 6.644598 5.289782 8.351772 2.861574 6.297873 6.241460 9.413234 2.451517 8.867964 2.449753 6.996383 6.944646 10.736962 1.416130 10.263673 1.414328 7.297161 11.130520 0.000000 3.738277 2.188580 3.416480 4.811933 1.096083 2.227673 2.888850 4.760663 6.146406 4.732863 2.896459 5.255179 4.258096 5.916960 7.184805 6.017231 4.235345 6.655693 5.263087 7.191569 7.130866 5.262738 7.517188 0.000000 3.738685 3.416877 2.188191 4.812175 2.227915 1.096005 4.761155 2.888375 6.118067 4.769835 5.253921 2.898768 5.918903 4.255550 7.160390 6.046823 6.655007 4.236265 7.193382 5.260563 7.131248 7.517872 5.261573 2.589548 0.000000 2.946098 4.442269 4.371733 2.179503 5.507102 5.476203 4.851073 4.715749 1.096261 3.442977 6.166537 6.020630 4.362757 4.189985 2.181288 3.921950 6.910813 6.734035 5.363910 5.163298 3.442531 6.575792 6.376417 6.531950 6.485216 0.000000 3.029072 2.976350 3.082434 2.178573 3.200651 3.255052 3.756258 3.932864 3.441726 1.095882 4.344603 4.544008 4.553150 4.733426 3.925822 2.180728 5.477043 5.698245 5.642468 5.849094 3.446020 6.049446 6.275011 3.920127 3.999098 4.346229 0.000000 4.590734 2.741533 5.035488 5.140800 2.784385 4.183419 2.187314 6.473386 6.306304 4.906371 1.095752 7.141367 3.440961 7.460129 7.123406 5.916903 2.168362 8.544243 3.917253 8.813529 6.955000 3.439458 9.302968 2.297351 4.759816 6.773993 4.246359 0.000000 4.589627 5.035461 2.741049 5.133725 4.185563 2.787516 6.472561 2.187195 6.226356 4.988103 7.140570 1.095731 7.458189 3.440916 7.049011 5.982286 8.542720 2.168371 8.810986 3.917237 6.943811 9.300618 3.439475 4.763147 2.304377 6.650341 4.423566 6.710736 0.000000 2.808718 2.736208 4.593318 3.402312 4.090792 4.916563 2.181841 5.750363 3.691756 4.346188 3.439925 7.057173 1.096848 5.882913 4.793522 5.309544 3.915909 8.210322 2.173197 7.228093 5.501178 3.440681 8.294617 4.743946 5.980138 3.501453 4.645728 4.351340 7.298716 0.000000 2.811859 4.593191 2.736590 3.419316 4.914393 4.088552 5.751626 2.181970 3.616291 4.443613 7.059051 3.439939 5.884066 1.096854 4.742922 5.397486 8.212571 3.915804 7.229713 2.173145 5.525739 8.296690 3.440609 5.976927 4.740024 3.339788 4.791879 7.300907 4.351331 5.119278 0.000000 5.027144 6.226512 6.175307 3.444575 7.239982 7.215971 6.459371 6.357523 2.178344 3.925683 7.524950 7.401647 5.988167 5.867947 1.095747 3.443015 8.093830 7.940391 6.687176 6.532415 2.180406 7.723980 7.556095 8.198388 8.160307 2.508472 5.021558 8.084296 7.973551 5.369573 5.275325 0.000000 5.074196 5.277606 5.339185 3.441109 5.682426 5.713733 5.678678 5.800456 3.921515 2.174773 6.116024 6.259706 6.124325 6.268468 3.441648 1.095826 6.904294 7.084237 6.908324 7.088763 2.181748 7.275966 7.472533 6.313506 6.363559 5.017772 2.508184 6.117860 6.237606 6.174036 6.296644 4.349825 0.000000 6.380984 4.689681 7.266121 6.712610 5.141306 6.577560 3.457815 8.720328 7.569743 6.557986 2.170993 9.522890 3.915300 9.537909 8.214734 7.290004 1.096091 10.914109 3.437213 10.928324 8.087535 2.180260 11.564676 4.704794 7.220743 7.948200 6.149352 2.489889 9.162121 5.011995 9.190181 9.013649 7.469601 0.000000 6.380657 7.266180 4.689265 6.710831 6.578561 5.142410 8.720030 3.457732 7.462948 6.674444 9.523137 2.170917 9.536181 3.915193 8.114909 7.395796 10.913696 1.096060 10.926128 3.437121 8.085355 11.563088 2.180200 7.222274 4.706880 7.771686 6.371353 9.163508 2.489879 9.187628 5.011860 8.853431 7.654602 11.587077 0.000000 5.249367 4.690807 6.970504 5.480725 5.957531 7.072362 3.457741 8.200556 5.563207 6.128086 3.917665 9.461387 2.172089 8.365222 6.273879 6.775805 3.438023 10.655735 1.095798 9.697345 6.844153 2.179644 10.771559 6.282366 8.084563 5.423519 6.413131 5.013023 9.602087 2.495828 7.578058 6.658438 7.482836 4.346305 11.606576 0.000000 5.251357 6.970465 4.690949 5.494590 7.070736 5.955786 8.201632 3.457889 5.456860 6.255110 9.463571 3.917712 8.365455 2.172103 6.186989 6.899684 10.658109 3.438003 9.697990 1.095816 6.870664 10.773173 2.179653 8.081940 6.278912 5.213360 6.613508 9.605138 5.013028 7.576632 2.495743 6.497649 7.669085 11.609586 4.346249 9.998926 0.000000 5.818149 6.547407 6.548632 3.928640 7.310532 7.311097 6.790569 6.795624 3.442885 3.443873 7.505896 7.504221 6.717501 6.735312 2.179109 2.181702 8.092023 8.095447 7.363201 7.384880 1.095896 8.032674 8.047066 8.115182 8.115888 4.348660 4.350973 7.819890 7.808685 6.465067 6.491326 2.513159 2.513666 8.807193 8.806161 7.592421 7.622913 0.000000 6.647385 5.423913 8.044262 6.859402 6.365801 7.733496 3.957022 9.437858 7.284650 7.064981 3.444122 10.504432 3.443532 9.925105 7.869820 7.663486 2.184473 11.825523 2.183575 11.315439 8.047709 1.095543 12.204670 6.279837 8.591288 7.424879 7.038343 4.342571 10.388106 4.345993 9.320142 8.418390 8.074356 2.515244 12.653758 2.516316 11.793457 8.712683 0.000000 6.648284 8.044371 5.423800 6.865907 7.733102 6.365270 9.438390 3.957115 7.167306 7.200283 10.505989 3.444174 9.924296 3.443503 7.764301 7.794091 11.826830 2.184522 11.314606 2.183526 8.061692 12.204816 1.095541 8.590502 6.278472 7.214997 7.270944 10.390843 4.342627 9.317901 4.345877 8.235770 8.287135 12.655723 2.515269 11.791736 2.516274 8.730024 13.274810 0.000000 0.3990982 0.1557522 0.1286821 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= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 13568 LenP2D= 42265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.92D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1188.10710137736 -1188.23120804623 -0.124106668876 -1188.45514668429 -0.223938638062 -1188.45160402101 0.003542663281 -1188.48955751543 -0.037953494421 -1188.49304914182 -0.003491626390 -1188.49312744577 -0.000078303944 -1188.49316794254 -0.000040496773 -1188.49324030070 -0.000072358160 -1188.49324041405 -0.000000113346 -1188.49324078113 -0.000000367079 -1188.49324088292 -0.000000101794 -1188.49324090757 -0.000000024652 -1188.49324090808 -0.000000000506 -1188.49324090832 -0.000000000242 -1188.49324090835 -0.000000000026 -1188.49324090836 -0.000000000018 -1188.49324091 17 1.183982483839e+03 -6.457592604283e+03 2.245416525598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.55918752e-02 -2.39192841e-01 -3.63645713e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001011952 0.008879288 0.014165002 0.007860903 -0.022124419 0.014147875 -0.008262064 -0.022535179 0.013288451 -0.000702463 0.017978312 0.004077940 0.019198523 0.019857978 -0.015617077 -0.018319194 0.018933180 -0.017609431 0.004376291 0.004532976 -0.001697596 -0.004315372 0.004340936 -0.002070947 -0.013593867 -0.003099916 -0.001374991 0.013753138 -0.002562429 0.000043690 0.000597886 0.001539548 -0.007164165 0.000041644 0.001561205 -0.007133084 0.000667859 -0.000828715 0.007609147 -0.001331793 -0.000937839 0.007595038 -0.007343563 -0.003792590 -0.001591492 0.007726924 -0.003420077 -0.000813435 -0.005778144 -0.002233780 -0.008912737 0.006670775 -0.001910095 -0.008384241 -0.004794601 0.000194425 0.009840773 0.003748203 0.000353638 0.010239165 0.000492412 -0.010844782 -0.004221478 -0.010558419 -0.002807099 -0.000215779 0.010679239 -0.002289932 0.000944038 -0.006555304 0.004877443 -0.001817772 0.006462657 0.005191731 -0.001113490 0.000528696 0.001697432 0.000931142 -0.000700053 0.001748376 0.000918092 0.003152841 -0.000381440 -0.003177119 -0.002752706 -0.000541567 -0.003497075 0.003447322 0.001001770 0.002600115 -0.003824737 0.000844909 0.002201770 -0.004389419 -0.002108197 -0.001055837 0.004579327 -0.001882299 -0.000553690 -0.002276946 -0.001361523 -0.004070073 0.002769598 -0.001236746 -0.003806000 -0.002431477 0.000312395 0.003960580 0.001970905 0.000421024 0.004199458 0.000207608 -0.004837043 -0.001753732 -0.005264168 -0.001396184 0.000154823 0.005273491 -0.001134716 0.000734138 0.022535179 0.007238249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1188.51599899986 -1188.51601877329 -0.000019773434 -1188.51601836753 0.000000405763 -1188.51601887048 -0.000000502950 -1188.51601889122 -0.000000020736 -1188.51601889429 -0.000000003069 -1188.51601889431 -0.000000000021 -1188.51601889433 -0.000000000025 -1188.51601889 8 1.182897888432e+03 -6.413613575207e+03 2.224110811601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.349909 -9.924290 -9.920625 -9.920605 -9.915900 -9.915872 -9.913468 -9.912125 -9.911392 -9.910832 -9.910506 -9.909933 -9.909648 -9.906151 -9.906106 -9.905336 -9.905292 -9.904932 -9.904921 -9.904871 -9.904801 -9.903580 -9.903473 -6.328668 -4.545781 -4.545474 -4.539590 -0.788071 -0.778301 -0.777502 -0.758353 -0.704701 -0.685762 -0.679900 -0.678701 -0.673726 -0.673305 -0.627665 -0.608425 -0.562022 -0.550772 -0.548795 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0.374592 0.381800 0.382589 0.384938 0.390217 0.390731 0.392808 0.399143 0.403974 0.406355 0.409268 0.412735 0.418132 0.423982 0.429391 0.430384 0.431475 0.440569 0.444005 0.446027 0.447472 0.449911 0.466463 0.469553 0.476972 0.486880 0.509799 0.511251 0.512283 0.519825 0.535730 0.546079 0.557951 0.564949 0.579112 0.582374 0.595060 0.606390 0.613172 0.615396 0.620075 0.623964 0.632238 0.635700 0.640680 0.649772 0.662705 0.670821 0.680455 0.696605 0.701732 0.716941 0.717464 0.754013 0.773034 0.804202 0.823259 0.862309 0.880343 0.891502 0.903516 0.911847 0.917191 0.927468 0.939609 0.947058 0.952694 0.968189 0.972738 0.974056 0.996340 1.009042 1.013718 1.035368 1.044107 1.052064 1.061123 1.096628 1.118453 1.127351 1.143521 1.162065 1.174463 1.180003 1.196430 1.224852 1.249648 1.265071 1.274290 1.295461 1.327727 1.332058 1.347268 1.429664 1.475915 1.496708 1.511662 4.742712 4.850426 4.883110 6.654627 22.297414 22.325379 22.382395 22.491593 22.517574 22.541763 22.549156 22.557385 22.559677 22.572441 22.617153 22.627671 22.642718 22.667588 22.684995 22.687794 22.713313 22.728885 22.769026 22.773126 22.781966 22.803479 167.096879 106.130146 15.955947 15.954405 15.954627 15.953570 15.953804 15.955262 15.956186 15.956072 15.955371 15.955637 15.955119 15.954319 15.955530 15.955598 15.955343 15.955349 15.956302 15.956208 15.954758 15.954664 15.954354 15.954352 15.595887 14.659847 14.661101 14.670265 1.483271 1.495159 1.489333 1.506665 1.582983 1.612523 1.618175 1.612248 1.602888 1.609218 1.680232 1.663916 1.560351 1.430264 1.460090 1.461759 1.537294 1.499024 1.308159 1.229820 0.990976 1.289547 1.232967 1.289822 1.360113 1.354071 1.365487 1.300179 1.361382 1.323607 1.178437 1.213508 1.191336 1.318469 1.346299 1.296430 1.003843 1.131283 0.967148 1.339575 1.430349 1.310383 1.258690 1.449695 1.310804 1.422165 1.479211 1.112259 1.154405 1.171304 1.176711 1.146928 1.150422 1.566512 1.281232 1.413112 1.390512 1.372946 1.396738 1.365502 1.436257 1.519605 1.570672 1.590013 1.599568 1.819659 1.315882 1.474582 1.196319 1.427170 1.308885 1.674827 1.426148 1.310796 1.284356 1.140220 1.177796 1.182693 1.232547 1.179170 1.365509 1.463353 1.145151 1.384386 1.550912 1.248826 1.317966 0.985424 1.037516 1.330199 1.208738 0.994051 1.157886 1.071535 1.094303 1.513650 1.249420 1.236584 1.242430 1.304748 1.387667 1.282461 1.278164 1.347816 1.502160 1.358464 1.332055 1.593921 1.477463 1.607095 1.545038 1.461897 1.667386 1.449784 1.732459 1.735337 1.687049 1.892168 1.785914 1.481420 1.653511 1.421725 1.636352 1.616565 1.434910 1.582644 1.588426 1.533562 1.643405 1.873263 2.101326 1.844965 1.943936 2.029789 1.793482 1.820070 1.843232 2.229323 2.385952 1.840622 2.193973 1.791162 2.010030 1.962893 1.750152 1.769446 2.225342 2.198147 2.128889 2.109974 1.818939 2.145215 1.856782 2.386981 1.899182 2.112300 2.190852 2.159625 2.045224 2.902322 2.424769 2.940653 2.848710 1.867743 2.540619 2.425263 2.474542 1.886767 2.221789 1.863883 2.855715 2.474937 2.743877 2.687507 2.564054 2.306889 2.271440 2.247059 2.386868 2.716340 2.881602 2.923746 2.934356 2.932509 2.949234 2.839766 2.896838 2.930361 2.954416 2.975490 2.947460 2.957806 3.082273 3.021252 2.879171 2.969200 3.059690 3.046790 2.842196 2.782828 2.639125 2.557578 2.762738 2.623984 2.728641 2.586314 2.710259 3.008387 2.671749 2.773434 2.860970 2.700220 2.725885 2.740414 2.910930 2.883376 2.905317 2.927304 11.483623 11.499998 11.487537 25.693963 57.408856 57.406821 57.407718 57.407508 57.409605 57.407084 57.407277 57.405966 57.405908 57.408806 57.397703 57.398676 57.394814 57.395568 57.397029 57.397487 57.398243 57.394785 57.387565 57.382262 57.379214 57.385070 431.823706 1.182897888432D+03 PT14497S Thu Mar 8 01:33:41 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 P C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.566235 -0.235458 -0.235289 -0.096706 -0.281071 -0.281024 0.333361 0.333238 -0.267169 -0.266897 -0.398442 -0.398277 -0.404684 -0.404695 -0.246235 -0.246275 -0.230210 -0.230240 -0.217498 -0.217488 -0.243677 -0.246930 -0.246949 0.260427 0.260430 0.259717 0.259645 0.257138 0.257121 0.255817 0.255807 0.235571 0.235602 0.232761 0.232779 0.230755 0.230748 0.232501 0.232784 0.232780 0.00000 -9.91587 -9.91347 -9.91213 -9.91139 -9.91083 -9.91051 -9.90993 -9.90965 -9.90615 -9.90611 -9.90534 -9.90529 -9.90493 -9.90492 -9.90487 -9.90480 -9.90358 -9.90347 -6.32867 -4.54578 -4.54547 -4.53959 -0.78807 -0.77830 -0.77750 -0.75835 -0.70470 -0.68576 -0.67990 -0.67870 -0.67373 -0.67331 -0.62766 -0.60843 -0.56202 -0.55077 -0.54880 -0.54351 -0.53512 -0.53217 -0.48878 -0.47925 -0.47441 -0.45009 -0.44502 -0.42696 -0.40828 -0.40605 -0.40434 -0.39950 -0.39369 -0.39177 -0.37814 -0.37284 -0.37218 -0.36650 -0.35905 -0.35131 -0.33918 -0.33192 -0.32674 -0.31449 -0.31159 -0.30716 -0.30505 -0.30353 -0.29946 -0.29040 -0.28257 -0.25718 -0.23127 -0.22891 -0.22735 -0.22482 -0.22460 -0.21387 -0.17417 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0.88034 0.89150 0.90352 0.91185 0.91719 0.92747 0.93961 0.94706 0.95269 0.96819 0.97274 0.97406 0.99634 1.00904 1.01372 1.03537 1.04411 1.05206 1.06112 1.09663 1.11845 1.12735 1.14352 1.16207 1.17446 1.18000 1.19643 1.22485 1.24965 1.26507 1.27429 1.29546 1.32773 1.33206 1.34727 1.42966 1.47592 1.49671 1.51166 4.74271 4.85043 4.88311 6.65463 22.29741 22.32538 22.38239 22.49159 22.51757 22.54176 22.54916 22.55739 22.55968 22.57244 22.61715 22.62767 22.64272 22.66759 22.68499 22.68779 22.71331 22.72888 22.76903 22.77313 22.78197 22.80348 167.09688 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 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0.75456 0.52774 0.91542 0.78107 0.90883 -0.02705 0.23327 0.15279 1.17443 0.81417 0.75745 0.53156 0.74745 0.93864 0.91195 0.24206 0.13512 -0.02358 1.17442 0.81416 0.75506 0.53312 0.93291 0.78268 0.88543 0.14967 0.20669 0.01417 1.17442 0.81416 0.75508 0.53285 0.93502 0.78068 0.88533 0.13390 0.20853 0.02835 0.51409 0.24345 0.51407 0.24339 0.51555 0.24233 0.51422 0.23014 0.51777 0.25446 0.51771 0.25404 0.51567 0.25013 0.51568 0.25198 0.51560 0.25552 0.51549 0.25558 0.51625 0.25964 0.51625 0.25960 0.51616 0.25912 0.51618 0.25907 0.51565 0.25442 0.51589 0.25524 0.51590 0.25525 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 P C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.560949 -0.237340 -0.228742 -0.147259 -0.311883 -0.309746 0.448495 0.445733 -0.303772 -0.189125 -0.392117 -0.390406 -0.395776 -0.393402 -0.214268 -0.224420 -0.234802 -0.234960 -0.234638 -0.235152 -0.229251 -0.248314 -0.248318 0.242464 0.242541 0.242121 0.255639 0.227768 0.228250 0.234202 0.232341 0.228881 0.228931 0.224105 0.224149 0.224724 0.224746 0.229933 0.228862 0.228858 0.00000 5.58903701e-02 -4.78642481e-01 -3.89144620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1421 -1.2166 -0.9891 1.5744 -129.5049 -136.6227 -128.2591 1.2532 0.4682 -9.5636 1.9573 -5.1605 3.2031 1.2532 0.4682 -9.5636 2.3427 -65.3640 -11.4546 4.2907 7.1637 -7.1039 -0.1322 -10.4124 -24.1351 1.2397 -7036.7534 -2528.8074 -1074.5602 19.3965 -370.9882 -61.5520 110.2618 -412.5007 100.8786 -1971.4539 -1400.9095 -583.7853 -81.8177 -180.6891 -45.9806 0 -1188.5160189 7.113E-9 5.656E-6 1.4552131,-3.8366753,2.3814622,0.9317578,0.3481121,-7.1102752 C01 [X(C22H17P1)] 0.0558904 -0.4786425 -0.3891446 @ -0.000003516 0.000004596 0.000021872 0.000011881 -0.000001703 -0.000012233 0.000002431 0.000002506 -0.000005583 -0.000003672 -0.000026090 0.000006783 -0.000002539 0.000003863 0.000004856 0.000000917 -0.000003125 0.000000092 -0.000010947 -0.000002586 0.000003966 0.000011522 0.000003020 -0.000003200 0.000001551 0.000009325 -0.000003423 -0.000010335 0.000003953 0.000001038 -0.000000441 0.000002874 0.000002707 -0.000006305 -0.000002259 -0.000000385 0.000011064 0.000005156 0.000000614 -0.000007010 0.000001088 -0.000007113 0.000004041 -0.000011987 -0.000009210 -0.000003715 0.000012365 -0.000013994 0.000002225 0.000004084 0.000002842 -0.000000455 -0.000000970 -0.000002847 -0.000003179 0.000000520 0.000001915 0.000004915 -0.000002641 -0.000002223 -0.000005378 0.000002050 0.000014632 0.000002324 0.000000979 0.000006206 -0.000000354 -0.000001621 -0.000003538 -0.000003110 -0.000002356 0.000002575 0.000001175 -0.000002992 -0.000000099 0.000000132 0.000005942 -0.000003795 0.000004347 0.000002851 -0.000001270 -0.000002609 0.000000620 0.000002871 0.000002078 -0.000001871 -0.000002219 0.000000897 -0.000001671 -0.000000027 0.000005475 -0.000001266 -0.000001500 0.000001403 -0.000000627 -0.000002464 -0.000003950 -0.000000527 0.000002079 -0.000001251 0.000000859 0.000005179 -0.000000678 -0.000002407 -0.000003392 0.000000564 0.000001113 0.000002291 0.000002536 -0.000001745 -0.000004208 -0.000002935 0.000000596 -0.000000835 0.000000349 0.000002479 0.000005607 0.000000553 -0.000002397 -0.000004565 295.2091609999998 AuxInfo=1/0/N:22,23,21,17,19,18,20,15,16,11,13,12,14,9,10,5,6,7,8,4,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40PC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s17s19;s18s20;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000262046 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C22H17P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 295.2091609999998 0 1 AuxInfo=1/0/N:22,23,21,17,19,18,20,15,16,11,13,12,14,9,10,5,6,7,8,4,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40PC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s17s19;s18s20;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27221.inp" -scrdir="/scratch/" chk=000262046-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 000262046 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 31 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000033 0.126876 0.027402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.060606e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.0888040169 272 632 272 82 82 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.2091609999998 AuxInfo=1/0/N:22,23,21,17,19,18,20,15,16,11,13,12,14,9,10,5,6,7,8,4,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40PC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s17s19;s18s20;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.878888 0.000000 1.879835 2.658634 0.000000 1.890130 2.964454 2.965136 0.000000 2.674424 1.389224 2.406459 3.818405 0.000000 2.674886 2.406778 1.389048 3.818719 1.452669 0.000000 2.953959 1.466933 4.105713 3.656661 2.560968 3.820186 0.000000 2.954468 4.105461 1.466713 3.658999 3.819807 2.560754 5.530763 0.000000 2.849373 4.150523 4.107647 1.415821 5.145564 5.126745 4.600124 4.520155 0.000000 2.899462 3.332308 3.386222 1.416515 3.894264 3.919590 3.981782 4.077730 2.450035 0.000000 4.261098 2.520368 5.106683 4.793403 3.076240 4.499100 1.428486 6.563534 5.798334 4.778050 0.000000 4.260853 5.106664 2.520016 4.791385 4.499960 3.077503 6.563249 1.428456 5.708644 4.879454 7.419883 0.000000 3.278621 2.520321 4.868834 3.810768 3.814710 4.902497 1.426136 6.174797 4.335137 4.444610 2.444203 7.375109 0.000000 3.280296 4.868649 2.520455 3.820845 4.901185 3.813348 6.175443 1.426260 4.242850 4.555034 7.376421 2.444211 6.526792 0.000000 4.181220 5.288075 5.254317 2.453658 6.239856 6.224246 5.605226 5.540310 1.415354 2.829943 6.641108 6.561481 5.318034 5.247227 0.000000 4.211475 4.669543 4.708886 2.449704 5.252625 5.271754 5.105976 5.183422 2.825691 1.412064 5.768286 5.852957 5.403381 5.500430 2.448122 0.000000 5.409118 3.813067 6.449250 5.784695 4.476043 5.900614 2.469009 7.898007 6.593525 5.784860 1.408329 8.802549 2.819240 8.624209 7.312816 6.589594 0.000000 5.409152 6.449263 3.812739 5.785126 5.901101 4.476619 7.897920 2.468978 6.488229 5.903717 8.803043 1.408305 8.622859 2.819165 7.217651 6.696225 10.176157 0.000000 4.676523 3.815111 6.264345 5.000415 5.014279 6.215497 2.470020 7.579643 5.351727 5.511013 2.821878 8.766113 1.409779 7.911571 6.134436 6.269871 2.442571 10.021920 0.000000 4.678024 6.264295 3.815173 5.010552 6.214369 5.013050 7.580383 2.470159 5.244404 5.636970 8.767775 2.821908 7.911369 1.409790 6.045765 6.387670 10.023571 2.442519 9.285399 0.000000 4.722309 5.501086 5.501919 2.832746 6.285288 6.285661 5.820682 5.824710 2.449226 2.451565 6.628540 6.626017 5.786814 5.802819 1.412772 1.415865 7.311360 7.313258 6.555016 6.573786 0.000000 5.588625 4.328374 6.951687 5.881308 5.290225 6.644957 2.861479 8.351351 6.410476 6.111400 2.451480 9.411943 2.449763 8.868759 7.095552 6.822923 1.416137 10.735929 1.414345 10.264512 7.285456 0.000000 5.589449 6.951734 4.328261 5.887006 6.644599 5.289782 8.351773 2.861574 6.297873 6.241460 9.413235 2.451517 8.867964 2.449753 6.996383 6.944646 10.736961 1.416130 10.263673 1.414328 7.297162 11.130519 0.000000 3.738278 2.188581 3.416480 4.811933 1.096083 2.227673 2.888851 4.760664 6.146407 4.732863 2.896459 5.255180 4.258096 5.916961 7.184806 6.017231 4.235345 6.655694 5.263087 7.191569 7.130866 5.262738 7.517188 0.000000 3.738684 3.416877 2.188190 4.812174 2.227916 1.096004 4.761155 2.888375 6.118067 4.769835 5.253922 2.898767 5.918903 4.255550 7.160389 6.046822 6.655007 4.236265 7.193382 5.260563 7.131249 7.517872 5.261573 2.589548 0.000000 2.946098 4.442268 4.371733 2.179502 5.507102 5.476202 4.851073 4.715748 1.096261 3.442977 6.166538 6.020630 4.362757 4.189984 2.181288 3.921950 6.910812 6.734035 5.363910 5.163298 3.442531 6.575792 6.376417 6.531950 6.485215 0.000000 3.029073 2.976350 3.082434 2.178573 3.200652 3.255053 3.756259 3.932865 3.441727 1.095882 4.344604 4.544009 4.553149 4.733426 3.925822 2.180727 5.477043 5.698245 5.642467 5.849095 3.446020 6.049445 6.275012 3.920128 3.999099 4.346229 0.000000 4.590735 2.741533 5.035489 5.140800 2.784385 4.183419 2.187314 6.473386 6.306305 4.906371 1.095751 7.141367 3.440961 7.460129 7.123407 5.916903 2.168362 8.544244 3.917253 8.813529 6.955001 3.439458 9.302968 2.297351 4.759816 6.773992 4.246359 0.000000 4.589627 5.035462 2.741048 5.133725 4.185564 2.787516 6.472561 2.187195 6.226356 4.988103 7.140571 1.095730 7.458189 3.440916 7.049011 5.982286 8.542720 2.168371 8.810987 3.917237 6.943812 9.300618 3.439476 4.763148 2.304377 6.650340 4.423566 6.710736 0.000000 2.808718 2.736208 4.593318 3.402312 4.090792 4.916564 2.181840 5.750363 3.691756 4.346187 3.439926 7.057173 1.096848 5.882913 4.793522 5.309544 3.915909 8.210322 2.173197 7.228093 5.501179 3.440681 8.294617 4.743946 5.980138 3.501453 4.645727 4.351340 7.298716 0.000000 2.811859 4.593191 2.736591 3.419315 4.914394 4.088552 5.751627 2.181970 3.616291 4.443613 7.059052 3.439939 5.884065 1.096853 4.742922 5.397485 8.212571 3.915804 7.229714 2.173145 5.525739 8.296690 3.440608 5.976928 4.740023 3.339788 4.791880 7.300907 4.351331 5.119278 0.000000 5.027145 6.226511 6.175308 3.444575 7.239983 7.215972 6.459371 6.357524 2.178343 3.925683 7.524950 7.401647 5.988166 5.867947 1.095746 3.443015 8.093829 7.940391 6.687176 6.532415 2.180406 7.723980 7.556095 8.198388 8.160307 2.508472 5.021557 8.084296 7.973551 5.369572 5.275325 0.000000 5.074196 5.277605 5.339185 3.441109 5.682426 5.713733 5.678678 5.800456 3.921515 2.174773 6.116024 6.259705 6.124324 6.268468 3.441648 1.095826 6.904293 7.084237 6.908324 7.088763 2.181749 7.275966 7.472534 6.313506 6.363559 5.017772 2.508183 6.117860 6.237606 6.174036 6.296644 4.349826 0.000000 6.380984 4.689680 7.266121 6.712610 5.141305 6.577559 3.457814 8.720328 7.569743 6.557986 2.170992 9.522890 3.915301 9.537909 8.214735 7.290004 1.096091 10.914109 3.437213 10.928324 8.087535 2.180261 11.564676 4.704793 7.220743 7.948200 6.149351 2.489889 9.162121 5.011996 9.190182 9.013649 7.469601 0.000000 6.380656 7.266180 4.689264 6.710830 6.578561 5.142410 8.720030 3.457731 7.462948 6.674444 9.523137 2.170917 9.536180 3.915193 8.114908 7.395795 10.913695 1.096059 10.926128 3.437120 8.085355 11.563087 2.180200 7.222274 4.706879 7.771685 6.371353 9.163508 2.489879 9.187627 5.011860 8.853431 7.654602 11.587076 0.000000 5.249368 4.690807 6.970504 5.480725 5.957532 7.072363 3.457740 8.200557 5.563208 6.128086 3.917665 9.461387 2.172089 8.365223 6.273879 6.775804 3.438023 10.655736 1.095799 9.697346 6.844153 2.179644 10.771559 6.282367 8.084563 5.423520 6.413131 5.013023 9.602088 2.495829 7.578059 6.658438 7.482836 4.346305 11.606576 0.000000 5.251357 6.970466 4.690949 5.494590 7.070737 5.955786 8.201632 3.457888 5.456861 6.255110 9.463571 3.917712 8.365455 2.172103 6.186989 6.899684 10.658109 3.438003 9.697991 1.095816 6.870665 10.773173 2.179653 8.081940 6.278911 5.213360 6.613509 9.605138 5.013028 7.576632 2.495743 6.497649 7.669086 11.609586 4.346249 9.998927 0.000000 5.818149 6.547406 6.548632 3.928640 7.310532 7.311097 6.790569 6.795624 3.442885 3.443873 7.505896 7.504221 6.717500 6.735312 2.179109 2.181702 8.092023 8.095446 7.363201 7.384880 1.095896 8.032674 8.047066 8.115181 8.115888 4.348660 4.350973 7.819890 7.808685 6.465067 6.491326 2.513159 2.513666 8.807194 8.806161 7.592421 7.622913 0.000000 6.647385 5.423912 8.044262 6.859402 6.365801 7.733495 3.957021 9.437858 7.284650 7.064981 3.444121 10.504432 3.443532 9.925105 7.869820 7.663486 2.184473 11.825522 2.183574 11.315439 8.047709 1.095543 12.204670 6.279836 8.591288 7.424879 7.038343 4.342571 10.388106 4.345993 9.320142 8.418389 8.074356 2.515245 12.653757 2.516315 11.793457 8.712682 0.000000 6.648284 8.044371 5.423800 6.865906 7.733102 6.365270 9.438390 3.957114 7.167306 7.200283 10.505989 3.444174 9.924296 3.443503 7.764301 7.794091 11.826829 2.184522 11.314607 2.183526 8.061692 12.204815 1.095541 8.590503 6.278472 7.214996 7.270944 10.390843 4.342627 9.317901 4.345877 8.235770 8.287135 12.655722 2.515269 11.791736 2.516273 8.730024 13.274810 0.000000 C22H17P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.2091609999998 AuxInfo=1/0/N:22,23,21,17,19,18,20,15,16,11,13,12,14,9,10,5,6,7,8,4,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40PC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s2;s3;s4;s4;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s17s19;s18s20;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3990981 0.1557522 0.1286821 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= 15576 NPrTT= 79139 LenC2= 13568 LenP2D= 42265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.92D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 256 258 258 259 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1188.16145272908 -1188.27498973846 -0.113537009376 -1188.48752560826 -0.212535869804 -1188.48103842117 0.006487187090 -1188.51225990315 -0.031221481979 -1188.51589603109 -0.003636127939 -1188.51596521434 -0.000069183246 -1188.51599619605 -0.000030981710 -1188.51600062838 -0.000004432332 -1188.51599714486 0.000003483517 -1188.51600152818 -0.000004383322 -1188.51600148892 0.000000039264 -1188.51600155652 -0.000000067603 -1188.51600155992 -0.000000003393 -1188.51600156050 -0.000000000586 -1188.51600156051 -0.000000000010 -1188.51600156053 -0.000000000014 -1188.51600156 17 1.182898021883e+03 -6.413613464022e+03 2.224110636562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447762. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.78D+03 3.74D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.21D+02 2.66D+00. 120 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.03D+00 8.67D-02. 120 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 7.07D-04 2.12D-03. 97 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.05D-07 3.63D-05. 16 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.64D-11 3.37D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 2.83D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 596 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.040 0.452 232.013 -1.246 -40.626 200.503 864.253 1.879 460.145 -4.992 -153.587 464.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4507.600S Thu Mar 8 01:52:37 2018 -76.34992 -9.92428 -9.92063 -9.92061 -9.91590 -9.91587 -9.91346 -9.91212 -9.91139 -9.91083 -9.91050 -9.90993 -9.90965 -9.90616 -9.90611 -9.90533 -9.90530 -9.90493 -9.90493 -9.90487 -9.90480 -9.90358 -9.90348 -6.32868 -4.54579 -4.54548 -4.53960 -0.78807 -0.77830 -0.77750 -0.75835 -0.70470 -0.68576 -0.67990 -0.67870 -0.67373 -0.67331 -0.62767 -0.60843 -0.56202 -0.55077 -0.54879 -0.54351 -0.53512 -0.53217 -0.48878 -0.47925 -0.47441 -0.45009 -0.44502 -0.42696 -0.40828 -0.40606 -0.40433 -0.39950 -0.39369 -0.39177 -0.37814 -0.37285 -0.37218 -0.36651 -0.35905 -0.35131 -0.33918 -0.33192 -0.32674 -0.31449 -0.31159 -0.30716 -0.30505 -0.30353 -0.29946 -0.29040 -0.28257 -0.25718 -0.23127 -0.22891 -0.22735 -0.22482 -0.22460 -0.21387 -0.17417 -0.09222 -0.05440 -0.04319 -0.03952 -0.03631 -0.03236 -0.01264 0.02498 0.04639 0.04830 0.07652 0.08953 0.09977 0.10364 0.10723 0.11254 0.11381 0.12439 0.12780 0.13001 0.13276 0.13368 0.13664 0.14120 0.14162 0.14813 0.15785 0.15985 0.16754 0.17515 0.19350 0.19389 0.20644 0.21048 0.21932 0.21982 0.22307 0.23153 0.23412 0.23926 0.24042 0.25095 0.25886 0.26213 0.27171 0.27394 0.27760 0.27962 0.29243 0.30061 0.30603 0.30813 0.31184 0.31386 0.31764 0.31865 0.33626 0.33655 0.34026 0.34541 0.34713 0.35791 0.35959 0.36325 0.36713 0.37282 0.37462 0.38182 0.38259 0.38495 0.39019 0.39071 0.39285 0.39916 0.40398 0.40636 0.40934 0.41273 0.41814 0.42399 0.42941 0.43040 0.43149 0.44056 0.44399 0.44603 0.44747 0.44990 0.46646 0.46955 0.47696 0.48688 0.50981 0.51122 0.51223 0.51981 0.53571 0.54607 0.55797 0.56494 0.57911 0.58237 0.59505 0.60636 0.61317 0.61538 0.62007 0.62396 0.63220 0.63570 0.64068 0.64975 0.66267 0.67084 0.68042 0.69661 0.70173 0.71695 0.71747 0.75401 0.77303 0.80419 0.82322 0.86228 0.88033 0.89148 0.90351 0.91184 0.91720 0.92747 0.93961 0.94704 0.95269 0.96819 0.97273 0.97405 0.99635 1.00909 1.01370 1.03534 1.04409 1.05203 1.06112 1.09672 1.11845 1.12735 1.14351 1.16206 1.17448 1.18001 1.19643 1.22486 1.24962 1.26508 1.27429 1.29542 1.32772 1.33206 1.34728 1.42966 1.47591 1.49671 1.51165 4.74269 4.85041 4.88311 6.65464 22.29742 22.32538 22.38239 22.49159 22.51757 22.54177 22.54916 22.55738 22.55967 22.57244 22.61715 22.62767 22.64273 22.66759 22.68499 22.68779 22.71331 22.72888 22.76902 22.77313 22.78196 22.80348 167.09687 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 P C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.561050 -0.237365 -0.228914 -0.147166 -0.311841 -0.309667 0.448453 0.445754 -0.303735 -0.189215 -0.392188 -0.390441 -0.395753 -0.393409 -0.214236 -0.224501 -0.234747 -0.234975 -0.234671 -0.235147 -0.229231 -0.248288 -0.248290 0.242446 0.242549 0.242103 0.255629 0.227785 0.228279 0.234233 0.232346 0.228866 0.228970 0.224080 0.224149 0.224745 0.224739 0.229920 0.228848 0.228837 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 P C C C C C C C C C C C C C C C C C C C C C C 0.561050 -0.237365 -0.228914 -0.147166 -0.069395 -0.067118 0.448453 0.445754 -0.061631 0.066414 -0.164403 -0.162162 -0.161520 -0.161064 0.014630 0.004469 -0.010667 -0.010826 -0.009926 -0.010408 0.000690 -0.019440 -0.019453 0.00000 -7.13467485e-04 4.00317140e-01 4.72676149e-01 4.43040288e+02 4.51564763e-01 2.32012715e+02 -1.24638882e+00 -4.06259254e+01 2.00502842e+02 -4.7369 -3.9040 0.0014 0.0016 0.0016 7.0462 15.6692 32.3135 33.1538 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2404 32.3028 33.1525 38.4617 40.6459 60.4065 93.9002 121.5216 152.9610 182.6842 196.4921 213.5103 237.7506 330.9964 333.5288 363.8615 368.0266 398.1053 402.4471 402.8995 433.6643 464.0096 472.4620 496.7033 557.8409 581.7262 588.1938 610.8154 612.5171 615.1221 651.0689 652.5296 679.1233 692.7431 694.1112 694.6565 699.3210 753.9998 770.7971 772.1895 840.5728 844.0374 848.2857 853.6769 900.8580 910.8179 918.6968 919.1285 926.9050 951.8342 973.9798 974.2379 978.7302 985.6072 986.8419 987.0159 991.9340 992.1140 998.4773 1016.9837 1024.6187 1029.3142 1062.4186 1074.4835 1080.9152 1083.1065 1084.3118 1171.9698 1172.1204 1172.5805 1188.3967 1192.6109 1193.5741 1218.2833 1249.3606 1288.9588 1305.1604 1307.5814 1320.2129 1330.0491 1373.9584 1374.1430 1378.1452 1423.7755 1435.4720 1436.2537 1464.0327 1470.6082 1475.8797 1508.6357 1565.4896 1576.1433 1577.6673 1585.2038 1591.6863 1606.8958 1607.7379 3119.5092 3119.7020 3122.8801 3123.7636 3124.7601 3127.4754 3128.6826 3137.9836 3138.2545 3139.5045 3145.8857 3147.8949 3149.0877 3150.1112 3164.2076 3164.2747 3164.5726 3.7205 5.4507 5.0807 4.1483 3.7499 5.0746 4.9908 4.8065 4.9782 4.5095 4.5818 6.5318 4.6805 4.3167 7.2315 6.5735 8.4337 2.7833 2.8211 2.8403 4.7859 4.6584 3.4455 3.2113 6.0915 3.2800 4.8000 6.3654 6.4932 6.4295 5.6611 6.9295 7.0336 6.5491 1.7262 1.7080 1.9609 1.6298 1.7652 1.8814 1.3188 1.2590 1.2971 1.2469 4.1901 1.4403 1.5551 1.6025 1.3891 5.9579 1.4199 1.4215 1.4079 5.5270 5.5398 6.1117 1.3266 1.3223 1.3229 3.4447 2.1823 2.0546 1.8004 1.6445 2.3145 1.6206 1.6140 1.0568 1.0554 1.0539 1.1159 1.1252 1.1194 1.7977 2.4546 2.2058 2.0705 1.3946 1.4058 1.5978 8.5607 5.5252 6.3020 2.1032 2.4272 2.4429 2.0747 2.7501 2.2669 5.1755 5.3261 5.7360 6.0615 6.1080 5.9624 5.9929 6.0239 1.0859 1.0859 1.0848 1.0870 1.0864 1.0883 1.0878 1.0916 1.0914 1.0922 1.0972 1.0959 1.0961 1.0967 1.1017 1.1015 1.1015 0.0004 0.0034 0.0033 0.0036 0.0037 0.0109 0.0259 0.0418 0.0686 0.0887 0.1042 0.1754 0.1559 0.2786 0.4740 0.5128 0.6730 0.2599 0.2692 0.2717 0.5303 0.5909 0.4531 0.4668 1.1168 0.6540 0.9784 1.3992 1.4353 1.4333 1.4139 1.7384 1.9113 1.8517 0.4900 0.4856 0.5650 0.5459 0.6179 0.6610 0.5490 0.5284 0.5499 0.5354 2.0035 0.7040 0.7733 0.7976 0.7031 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