Gaussian 09 GINC-KIMIK2064 CBGUSER 000281227 EM64L-G09RevD.01 23-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 287.1458609999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,11,12,13,14,10,21,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.1,18.1,21.4/rA:42P4OOO1NN1C3C3C3C3C3C3C3C3CCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s5;s1;s7s9;s7;s7;s8s11;s8s12;s2;s3;s5;s5;s15;s16;s6s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9935.inp" -scrdir="/scratch/" chk=000281227.chk nprocshared=4 mem=3GB #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 000281227 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 31 16 16 16 14 14 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 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 2 3 5 5 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 9 15 16 8 17 18 21 10 11 12 13 14 10 21 22 13 23 14 24 25 26 19 27 28 20 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.6454 1.6678 1.4728 1.8477 1.4584 1.4525 1.4109 1.4865 1.4866 1.1592 1.4591 1.4115 1.4083 1.421 1.4183 1.3449 1.4083 1.108 1.3862 1.0919 1.3881 1.0932 1.0875 1.0884 1.5177 1.1081 1.1064 1.5165 1.1065 1.1096 1.103 1.102 1.1049 1.1021 1.1028 1.1054 1.1017 1.0948 1.097 1.0956 1.0972 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 2 2 2 3 3 4 1 1 8 8 17 10 10 11 5 5 13 1 1 10 7 7 9 7 7 13 7 7 14 8 8 11 8 8 12 2 2 2 19 19 27 3 3 3 20 20 29 5 5 5 31 31 32 5 5 5 34 34 35 15 15 15 37 37 38 16 16 16 40 40 41 1 1 1 1 1 1 2 3 5 5 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 9 4 9 9 15 16 17 18 18 11 12 12 13 14 14 10 21 21 9 22 22 13 23 23 14 24 24 11 25 25 12 26 26 19 27 28 27 28 28 20 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 102.4845 111.5992 107.272 117.0669 97.7843 118.664 117.3492 116.4907 117.9648 117.9052 112.4862 118.9162 122.8398 118.2353 120.6477 120.7279 118.3393 119.4915 111.9151 128.5835 126.7015 113.6991 119.5878 121.3189 119.4995 119.1762 121.1775 119.8079 119.0086 120.3564 120.2747 119.3623 120.5544 120.4213 119.0218 103.555 107.4653 110.8236 111.9143 112.0968 110.679 111.5657 109.9775 100.78 112.6305 111.9897 109.2674 109.6044 113.342 109.8581 108.4641 106.7835 108.5679 113.3625 109.6683 109.8139 108.5307 108.4569 106.7865 110.3782 111.7551 111.6186 108.0524 106.2742 108.545 111.3438 111.7087 112.2214 107.7964 107.0048 106.4747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 6 6 21 21 9 9 5 5 -1 -2 181.1354 estimate D2E/DX2|estimate D2E/DX2 180.8968 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 3 4 9 2 4 9 2 2 3 3 4 4 1 1 1 1 1 1 17 17 18 18 8 8 8 18 18 18 8 8 8 17 17 17 11 11 12 12 10 10 12 12 10 10 11 11 5 5 14 14 5 5 13 13 1 1 21 21 7 7 23 23 7 7 24 24 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 3 3 3 9 9 9 9 9 9 15 15 15 16 16 16 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 16 16 16 10 21 10 21 10 21 19 27 28 20 29 30 13 14 13 14 31 32 33 31 32 33 34 35 36 34 35 36 9 22 9 22 13 23 13 23 14 24 14 24 11 25 11 25 12 26 12 26 7 22 7 22 8 25 8 25 8 26 8 26 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -53.3176 -179.3971 49.0461 -85.2016 37.2468 165.0924 -128.0946 52.9458 -22.3712 158.6693 104.3655 -74.594 160.8245 -80.5994 40.4473 -74.2685 51.4582 166.7118 23.2469 -162.9882 163.7058 -22.5293 -170.8556 67.821 -53.8202 46.6544 -74.669 163.6898 -67.544 170.9867 53.9359 74.9702 -46.499 -163.5498 -150.4468 28.2986 30.6421 -150.6126 179.3853 0.245 -1.6531 179.2066 179.9139 0.814 0.9957 -178.1041 173.4266 -5.6327 -0.4844 -179.5437 -174.0664 5.339 -0.1604 179.245 -177.0926 4.2285 1.6725 -177.0063 1.4145 -179.5176 -179.4425 -0.3746 -0.1108 -179.5244 178.9961 -0.4175 49.5703 169.8461 -68.3846 -65.8822 54.3936 176.1629 169.0785 -70.6456 51.1237 -168.1726 -47.5912 71.9056 67.579 -171.8395 -52.3427 -56.0556 64.5258 -175.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 252 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 42 42 42 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= 14878 NPrTT= 74423 LenC2= 12292 LenP2D= 37505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.75D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00154 0.00191 0.00359 0.00457 0.00513 0.00541 0.00698 0.00787 0.00902 0.01498 0.01605 0.01673 0.01713 0.01928 0.01979 0.01996 0.02032 0.02088 0.02146 0.02152 0.02385 0.02434 0.02809 0.05416 0.05476 0.05552 0.05686 0.05703 0.05740 0.05781 0.05810 0.07028 0.07039 0.07160 0.07257 0.08373 0.08518 0.09355 0.10247 0.10868 0.11451 0.11903 0.13401 0.13478 0.14715 0.15530 0.15724 0.15767 0.15957 0.15965 0.15989 0.15993 0.15999 0.16004 0.16006 0.16029 0.16042 0.16091 0.16135 0.16162 0.16392 0.16667 0.20389 0.21688 0.21823 0.22053 0.22534 0.22947 0.23298 0.23631 0.24348 0.24481 0.24943 0.25063 0.25769 0.27821 0.30645 0.30696 0.32596 0.32635 0.32792 0.32857 0.32894 0.32984 0.33059 0.33104 0.33197 0.33288 0.33358 0.33402 0.33478 0.33512 0.33652 0.33949 0.34050 0.34072 0.34218 0.34319 0.34609 0.34700 0.34806 0.35245 0.35817 0.37154 0.38694 0.39300 0.40111 0.41128 0.42171 0.43013 0.44565 0.45014 0.46130 0.48012 0.49057 0.52715 0.58357 0.61768 1.23650 RFO step: Lambda=-2.28174592D-08. 1 2 3 0.00185960 0.00000317 0.00000000 0.00000215 0.00000000 0.00000000 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 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 A70 A71 A72 A73 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 3.28349 3.30306 3.00432 3.52730 2.81814 2.82611 2.62595 2.78098 2.78236 2.26827 2.74254 2.70488 2.70519 2.71367 2.71625 2.62159 2.69120 2.07703 2.64178 2.07362 2.64060 2.06556 2.06548 2.06545 2.88435 2.09434 2.09181 2.89199 2.09047 2.08479 2.07986 2.09340 2.09426 2.09308 2.07991 2.09357 2.08414 2.09023 2.08455 2.09128 2.08680 2.08477 1.83818 1.91584 1.85273 1.99764 1.74418 2.09198 2.08935 2.04538 2.09778 2.09990 2.08539 2.05020 2.19351 2.03946 2.11775 2.11539 2.05005 2.08721 1.99892 2.19647 2.28157 2.00590 1.99567 2.13543 2.07267 2.07509 2.12037 2.09618 2.06662 2.10313 2.10216 2.07790 2.11794 2.09689 2.06835 1.84953 1.91192 1.90153 1.94432 1.95525 1.90020 1.93622 1.91252 1.80782 1.93542 1.95968 1.90793 1.90956 1.94675 1.94941 1.88380 1.88456 1.88756 1.94799 1.90878 1.94909 1.88376 1.88764 1.88435 1.92741 1.92032 1.92995 1.89669 1.89207 1.89664 1.91790 1.93529 1.92392 1.88866 1.89094 1.90622 3.17094 3.15390 -0.93302 -3.09170 0.90658 -1.70725 0.39857 2.65733 -2.19107 0.98496 -0.28398 2.89205 1.91196 -1.19520 -3.08565 -0.98623 1.09072 -1.55976 0.58306 2.61737 -0.00321 3.13617 -3.12769 0.01169 3.12829 1.04533 -1.06931 -0.03027 -2.11322 2.05532 -1.05554 -3.13872 1.05986 2.10304 0.01986 -2.06475 -3.11167 0.02005 0.03742 -3.11405 -3.13701 0.00436 -0.00224 3.13913 3.13406 -0.00144 -0.00008 -3.13558 3.13938 0.00174 -0.00008 -3.13772 3.14151 -0.00333 -0.00221 3.13614 -3.08531 0.06612 0.01763 -3.11413 0.00233 3.14003 -3.13904 -0.00134 0.00231 -3.13609 3.13791 -0.00049 1.05067 -3.13879 -1.04351 -1.02753 1.06620 -3.12171 3.12229 -1.06716 1.02812 -3.06259 -0.97540 1.13770 1.09109 -3.10490 -0.99180 -1.04899 1.03820 -3.13188 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 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 0.00001 0.00000 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0.00016 0.00009 0.00012 -0.00018 -0.00011 -0.00013 -0.00006 -0.00014 -0.00022 -0.00013 -0.00021 0.00010 0.00006 0.00009 0.00005 0.00042 0.00034 0.00021 0.00013 0.00005 0.00012 0.00002 0.00009 0.00005 0.00009 -0.00002 0.00002 0.00030 0.00034 0.00031 0.00016 0.00020 0.00017 0.00017 0.00022 0.00019 0.00076 0.00071 0.00069 0.00069 0.00064 0.00063 0.00075 0.00069 0.00068 3.28343 3.30304 3.00427 3.52738 2.81815 2.82602 2.62591 2.78098 2.78234 2.26826 2.74254 2.70490 2.70519 2.71367 2.71623 2.62159 2.69117 2.07703 2.64177 2.07362 2.64061 2.06556 2.06548 2.06546 2.88434 2.09436 2.09180 2.89202 2.09048 2.08478 2.07986 2.09343 2.09424 2.09308 2.07990 2.09360 2.08415 2.09023 2.08455 2.09128 2.08681 2.08479 1.83826 1.91589 1.85264 1.99769 1.74415 2.09194 2.08937 2.04560 2.09777 2.09983 2.08546 2.05016 2.19355 2.03946 2.11777 2.11534 2.05007 2.08714 1.99902 2.19644 2.28165 2.00586 1.99564 2.13544 2.07266 2.07509 2.12036 2.09618 2.06663 2.10311 2.10216 2.07792 2.11793 2.09687 2.06838 1.84954 1.91201 1.90141 1.94437 1.95526 1.90016 1.93636 1.91256 1.80777 1.93532 1.95962 1.90798 1.90957 1.94681 1.94936 1.88383 1.88452 1.88754 1.94800 1.90879 1.94907 1.88374 1.88763 1.88437 1.92743 1.92034 1.92993 1.89671 1.89206 1.89662 1.91781 1.93528 1.92402 1.88867 1.89099 1.90616 3.17086 3.15384 -0.93203 -3.09084 0.90752 -1.70801 0.39795 2.65666 -2.19118 0.98504 -0.28405 2.89217 1.91189 -1.19508 -3.08273 -0.98319 1.09369 -1.55813 0.58466 2.61903 -0.00348 3.13590 -3.12805 0.01132 3.12917 1.04612 -1.06851 -0.02931 -2.11235 2.05620 -1.05477 -3.13794 1.06061 2.10373 0.02055 -2.06408 -3.11164 0.02015 0.03749 -3.11390 -3.13688 0.00452 -0.00215 3.13924 3.13387 -0.00155 -0.00022 -3.13565 3.13924 0.00152 -0.00021 -3.13793 -3.14158 -0.00327 -0.00212 3.13618 -3.08489 0.06646 0.01784 -3.11400 0.00238 3.14015 -3.13902 -0.00125 0.00236 -3.13600 3.13789 -0.00047 1.05096 -3.13845 -1.04320 -1.02737 1.06640 -3.12153 3.12246 -1.06695 1.02831 -3.06183 -0.97469 1.13840 1.09178 -3.10426 -0.99117 -1.04825 1.03890 -3.13120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.009979 0.001859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.004653e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 3 5 5 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 9 15 16 8 17 18 21 10 11 12 13 14 10 21 22 13 23 14 24 25 26 19 27 28 20 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.7375 1.7479 1.5898 1.8666 1.4913 1.4955 1.3896 1.4716 1.4724 1.2003 1.4513 1.4314 1.4315 1.436 1.4374 1.3873 1.4241 1.0991 1.398 1.0973 1.3973 1.093 1.093 1.093 1.5263 1.1083 1.1069 1.5304 1.1062 1.1032 1.1006 1.1078 1.1082 1.1076 1.1006 1.1079 1.1029 1.1061 1.1031 1.1067 1.1043 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 2 2 2 3 3 4 1 1 8 8 17 10 10 11 5 5 13 1 1 10 7 7 9 7 7 13 7 7 14 8 8 11 8 8 12 2 2 2 19 19 27 3 3 3 20 20 29 5 5 5 31 31 32 5 5 5 34 34 35 15 15 15 37 37 38 16 16 16 40 40 41 1 1 1 1 1 1 2 3 5 5 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 9 4 9 9 15 16 17 18 18 11 12 12 13 14 14 10 21 21 9 22 22 13 23 23 14 24 24 11 25 25 12 26 26 19 27 28 27 28 28 20 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 105.3202 109.7695 106.1536 114.4565 99.9343 119.8616 119.711 117.1915 120.1939 120.3151 119.4838 117.4677 125.6786 116.8524 121.3383 121.2026 117.459 119.5883 114.5299 125.8486 130.7245 114.9299 114.3435 122.351 118.7553 118.8937 121.4882 120.1026 118.4084 120.5002 120.4447 119.0547 121.349 120.143 118.5078 105.97 109.5449 108.9497 111.4015 112.0273 108.8734 110.9374 109.5793 103.5805 110.8916 112.2814 109.3164 109.4097 111.5407 111.6932 107.9336 107.9774 108.1491 111.6115 109.3651 111.6749 107.9315 108.154 107.9651 110.4323 110.0261 110.578 108.6724 108.4078 108.6692 109.8875 110.8841 110.2325 108.2123 108.343 109.2184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 6 21 9 5 -1 181.6815 -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 3 4 9 2 4 9 2 2 3 3 4 4 1 1 1 1 1 1 17 17 18 18 8 8 8 18 18 18 8 8 8 17 17 17 11 11 12 12 10 10 12 12 10 10 11 11 5 5 14 14 5 5 13 13 1 1 21 21 7 7 23 23 7 7 24 24 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 3 3 3 9 9 9 9 9 9 15 15 15 16 16 16 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 15 15 15 16 16 16 10 21 10 21 10 21 19 27 28 20 29 30 13 14 13 14 31 32 33 31 32 33 34 35 36 34 35 36 9 22 9 22 13 23 13 23 14 24 14 24 11 25 11 25 12 26 12 26 7 22 7 22 8 25 8 25 8 26 8 26 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -53.458 -177.1414 51.9432 -97.8184 22.8363 152.2539 -125.5388 56.4342 -16.2707 165.7023 109.547 -68.48 -176.795 -56.5067 62.4935 -89.3675 33.4066 149.9645 -0.1838 179.6894 -179.2037 0.6696 179.2379 59.8932 -61.2669 -1.7341 -121.0788 117.7611 -60.4781 -179.8355 60.7254 120.4951 1.1377 -118.3014 -178.2854 1.1485 2.144 -178.4221 -179.7376 0.2497 -0.1285 179.8588 179.5682 -0.0826 -0.0048 -179.6556 179.8734 0.0995 -0.0044 -179.7783 -180.0046 -0.1906 -0.1265 179.6874 -176.7752 3.7882 1.0103 -178.4263 0.1337 179.9107 -179.8535 -0.0766 0.1323 -179.6846 179.7888 -0.0281 60.1987 -179.8394 -59.7887 -58.8732 61.0887 -178.8606 178.8942 -61.144 58.9068 -175.4737 -55.8862 65.1857 62.5147 -177.8977 -56.8259 -60.103 59.4846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.1458609999998 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6.062229 6.146090 7.305740 7.373096 1.106939 3.817697 9.997168 10.052221 2.195981 5.215811 4.388512 4.045331 5.848314 6.026500 7.964383 8.078952 1.802018 0.000000 2.810701 3.410145 2.137542 2.826378 10.532063 6.582369 6.346107 9.163206 4.498781 4.932832 6.884925 7.454128 8.277775 8.756615 4.277077 1.106227 11.147738 11.520868 5.257099 2.184766 5.583979 4.319346 6.347188 7.430007 8.799514 9.594599 4.990126 3.903520 0.000000 3.601838 4.222246 2.056325 4.185178 9.981328 7.241501 6.051494 8.667973 4.821659 4.794454 6.254213 7.340371 7.595623 8.514999 4.551985 1.103223 10.402919 11.116888 5.684993 2.199875 6.121592 3.907091 5.512513 7.553699 7.942226 9.463610 5.128449 3.801127 1.802283 0.000000 10.433471 11.392658 10.210958 11.390570 2.110349 9.324848 6.198534 3.383205 8.751289 7.614394 5.357333 5.825706 3.960936 4.573354 11.049512 11.312917 1.100617 2.573843 12.285359 11.090322 8.953755 7.943293 6.000065 6.715763 3.619687 4.729434 10.121923 11.008782 12.236321 11.501822 0.000000 9.344847 10.244279 8.923087 10.434283 2.142430 8.707437 5.220388 2.811556 7.772334 6.544142 4.184494 5.172613 2.856432 4.174338 9.795698 10.005111 1.107782 3.292978 11.053578 9.889489 8.172523 6.728101 4.670181 6.175596 2.315814 4.674049 8.922307 9.631648 10.966772 10.078581 1.785884 0.000000 9.344737 10.483796 8.998416 10.206591 2.144658 8.749495 5.237010 2.823283 7.792950 6.559713 4.205720 5.183107 2.879334 4.180518 10.285823 9.972601 1.108232 3.274671 11.638423 9.601474 8.204039 6.739693 4.693545 6.182228 2.344113 4.672350 9.460501 10.171576 10.929796 10.178778 1.786746 1.794486 0.000000 9.188919 9.836400 9.466930 10.170652 2.143814 7.046193 5.221437 2.819086 7.336251 6.606659 5.169277 4.187842 4.181929 2.863127 9.462312 10.812292 3.290032 1.107612 10.469703 10.880589 7.042234 7.338663 6.183517 4.653953 4.685705 2.314797 8.406171 9.722903 11.533474 11.160932 3.347125 3.777967 4.162877 0.000000 10.350924 11.185742 10.479519 11.249627 2.110439 8.494209 6.195445 3.384310 8.532670 7.640902 5.818283 5.358114 4.573884 3.961585 10.883887 11.719413 2.573192 1.100639 11.993844 11.595470 8.391642 8.238357 6.723858 5.981386 4.736019 3.614024 9.869659 11.053398 12.521850 12.048137 2.128141 3.354809 3.334310 1.785741 0.000000 9.175236 10.074757 9.517904 9.924417 2.144796 7.102927 5.224324 2.821831 7.347758 6.607039 5.165496 4.198242 4.176912 2.876263 9.957792 10.759561 3.277507 1.107871 11.077123 10.595254 7.076534 7.329256 6.176029 4.666920 4.674826 2.336699 8.966491 10.242978 11.477598 11.226738 3.342869 4.165585 3.737842 1.794112 1.786332 0.000000 4.300685 2.653477 5.232891 5.172502 10.490279 4.589099 6.822573 9.243454 4.759241 5.833877 7.951784 7.053796 9.063247 8.278526 2.172869 6.168149 11.552063 10.929378 1.102881 7.457680 4.499780 6.190218 8.093601 6.463589 9.936307 8.634595 2.528446 3.107138 5.835388 6.478059 12.455541 11.345950 11.875524 10.395578 11.978983 10.966758 0.000000 4.934197 3.387727 5.303791 6.110822 10.459137 5.678490 6.970422 9.254685 5.314761 6.061976 7.866920 7.365164 8.937502 8.494135 2.170126 6.228269 11.371366 11.019284 1.106102 7.647942 5.374035 6.235924 7.888471 6.993239 9.687492 8.952981 2.538065 2.547018 6.067771 6.235636 12.279404 10.997861 11.744955 10.457468 12.011879 11.232410 1.794693 0.000000 4.335399 2.652291 4.799823 5.168676 11.307220 5.887121 7.414957 10.009696 5.311197 6.245288 8.360708 7.952659 9.582672 9.224129 2.174876 5.397046 12.220211 11.935212 1.103096 6.838824 5.496129 6.290522 8.265611 7.537920 10.337413 9.743712 3.104398 2.539710 4.953972 5.504001 13.189745 11.916204 12.454872 11.485658 12.972404 12.033475 1.789276 1.794832 0.000000 4.492121 5.667849 3.448432 4.243810 10.549764 8.037482 6.790494 9.278863 5.687226 5.622356 6.925732 8.048137 8.200702 9.170836 6.474398 2.172325 10.917144 11.687959 7.649574 1.106659 6.942748 4.764691 6.176800 8.274242 8.490375 10.109465 6.961076 5.987987 2.540551 2.544067 12.002069 10.786345 10.461262 11.934065 12.593064 11.615435 8.232304 8.387305 7.443831 0.000000 3.963501 5.373929 2.728180 4.166006 8.805732 7.141104 5.210070 7.559191 4.620662 4.206963 5.191511 6.532726 6.435466 7.561908 5.975214 2.183207 9.134186 9.986998 7.357565 1.104289 5.977686 3.258288 4.409085 6.909158 6.699985 8.547011 6.198316 5.484147 3.104721 2.554113 10.220636 8.997523 8.687732 10.263438 10.866040 9.966776 7.935756 7.994812 7.406288 1.791099 0.000000 3.269985 4.754463 2.791661 2.813559 9.460436 6.491635 5.581013 8.156738 4.304701 4.391843 5.968297 6.692348 7.261280 7.866714 5.757444 2.174143 10.008810 10.470247 7.015327 1.103215 5.446828 3.768994 5.446407 6.803826 7.729470 8.725482 6.080540 5.540632 2.507644 3.107542 11.075660 10.012622 9.594384 10.699110 11.424753 10.287186 7.407186 7.846730 6.984612 1.791707 1.799603 0.000000 0.4767644 0.1188719 0.1065997 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= 247 247 247 247 247 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 74423 LenC2= 12225 LenP2D= 37028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.69D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 246 246 246 246 246 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1258.68740238710 -1258.84982995336 -0.162427566258 -1258.92325721816 -0.073427264797 -1258.09469764455 0.828559573606 -1259.20227578054 -1.107578135985 -1259.23449076721 -0.032214986672 -1259.25029419309 -0.015803425887 -1259.25100959978 -0.000715406681 -1259.25117845479 -0.000168855017 -1259.25119515987 -0.000016705076 -1259.25114721551 0.000047944357 -1259.25114857820 -0.000001362692 -1259.25114723197 0.000001346230 -1259.25115033835 -0.000003106380 -1259.25115052488 -0.000000186523 -1259.25115053376 -0.000000008882 -1259.25115053398 -0.000000000223 -1259.25115053403 -0.000000000046 -1259.25115053401 0.000000000016 -1259.25115053 19 1.254996893196e+03 -6.558590569531e+03 2.240874112599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60623683e+00 3.27276859e-01 -2.62489320e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 15 8 8 8 7 7 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 1 1 1 1 -0.071432531 -0.035424008 -0.052463329 0.018561406 -0.023684494 0.003022334 -0.010407593 0.006847124 -0.019352080 0.055847269 0.064354989 0.096598578 -0.006953137 -0.018863027 -0.005109307 -0.015574292 -0.064478000 0.057939776 0.012748024 0.002153486 0.000012868 -0.015332127 0.008326703 0.000220602 0.029522922 -0.005786043 0.011622791 -0.027721523 0.018209052 -0.021945590 0.004269453 0.004361086 -0.005532372 0.002362298 -0.005902052 0.010112818 -0.005106841 -0.000281705 -0.004698271 -0.002904382 -0.002408863 0.005278990 0.002370814 -0.016936096 -0.004377127 0.005715829 0.007551030 -0.021710416 0.000659211 0.013324877 0.002435047 0.000867444 0.012544044 0.004852295 0.003657409 -0.006651812 -0.000531617 0.005094524 0.008081694 0.011998383 0.004051346 0.053545992 -0.048331043 0.003526994 -0.008431856 0.004181838 0.002169484 0.000848115 -0.002474918 -0.000267573 -0.000014561 0.000572419 0.000122160 0.000354197 -0.002976574 0.000214451 -0.000445756 0.002232166 -0.000172470 -0.000696547 -0.004251214 -0.001489405 -0.000539477 0.000536133 0.001792415 0.000859911 0.000474975 0.007328297 0.002449488 0.002444929 0.000363929 -0.000345218 0.001798807 0.001891741 -0.005384111 -0.001286262 -0.002529828 -0.001574571 0.000661838 0.001918180 -0.005144011 -0.001402241 0.000337513 0.000593150 -0.001826207 -0.002518648 -0.001060727 -0.001700683 -0.002456132 -0.000887562 0.002070126 -0.002450303 -0.004610883 -0.004963632 0.001975424 0.003830892 -0.003042467 0.004886724 0.002849783 -0.005106234 -0.004750382 0.001265571 -0.003741643 -0.000188096 -0.002799805 -0.002244486 0.096598578 0.019104990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1259.29281342579 -1259.29281553257 -0.000002106781 -1259.29281292413 0.000002608446 -1259.29313794474 -0.000325020615 -1259.29314062930 -0.000002684556 -1259.29313950162 0.000001127681 -1259.29314087081 -0.000001369188 -1259.29314092132 -0.000000050511 -1259.29314092446 -0.000000003142 -1259.29314092491 -0.000000000454 -1259.29314092506 -0.000000000146 -1259.29314092505 0.000000000009 -1259.29314093 12 1.253579612051e+03 -6.471907422091e+03 2.198593614371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -76.484284 -18.783302 -18.776027 -18.730297 -14.053458 -14.011592 -9.971243 -9.953005 -9.952383 -9.951212 -9.950247 -9.948588 -9.948550 -9.942052 -9.926264 -9.924774 -9.919688 -9.918798 -9.917838 -9.885591 -9.884507 -6.454957 -4.672112 -4.671095 -4.669687 -0.951594 -0.915607 -0.894932 -0.863310 -0.833306 -0.792220 -0.749024 -0.703013 -0.700454 -0.684811 -0.678747 -0.678394 -0.640095 -0.589653 -0.582656 -0.563149 -0.556432 -0.536874 -0.522465 -0.499317 -0.470491 -0.465521 -0.450393 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29.117623 29.118923 22.047263 22.047895 15.956892 15.960710 15.957660 15.957674 15.954101 15.960223 15.947347 15.954029 15.954185 15.954292 15.953658 15.954119 15.954065 15.956853 15.956649 15.607231 14.673287 14.672139 14.674301 2.480623 2.644421 1.838499 2.817042 2.195263 1.534903 1.643351 1.603587 1.553954 1.580660 1.550246 1.560389 1.599964 1.681489 1.709487 1.457435 1.547441 1.506345 1.733245 1.181439 1.558284 1.322667 1.536935 1.509689 1.013274 1.252527 1.062161 1.262956 1.444357 1.172084 0.998367 1.357641 1.540605 1.466842 1.446402 1.177474 1.291170 1.322444 1.412649 1.176488 1.368451 1.387360 1.426484 1.231694 1.467920 1.975473 1.715027 1.394808 1.578419 2.015072 2.132924 1.485229 1.137656 2.173968 2.216372 2.243521 1.552538 1.566272 1.374308 2.674844 1.651880 2.508207 2.461415 2.148074 1.476037 1.176921 1.994978 1.243603 1.675380 1.598704 1.739711 1.286599 1.658509 1.298224 1.263401 1.344142 1.308045 1.417404 0.740502 1.327730 1.417706 1.195374 1.603319 1.462181 1.405177 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2.780213 3.040151 2.813608 2.726625 2.680424 2.781958 2.809167 3.855975 3.071800 3.093626 4.504956 4.299832 4.953964 5.291352 11.469357 11.499357 11.508506 25.484088 57.411825 57.406216 57.407544 57.405596 57.391351 57.395233 57.405044 57.408686 57.395831 57.385066 57.383699 57.398783 57.400604 57.398755 57.380891 80.058713 80.069464 105.850731 105.849592 105.843439 431.533630 1.253579612051D+03 PT18371.300S 2018-03-23T22:08:58.000+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 32 33 34 35 36 37 38 39 40 41 42 P O O O N N 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 H H H H 1.304758 -0.488293 -0.550495 -0.587486 -0.167998 0.002479 0.444833 0.472657 -0.251871 -0.249510 -0.431314 -0.372893 -0.373989 -0.376457 -0.233798 -0.245885 -0.638393 -0.639440 -0.675758 -0.676883 -0.185954 0.273311 0.240490 0.258265 0.226479 0.230336 0.231967 0.232073 0.219397 0.216042 0.230300 0.232247 0.234558 0.233647 0.229197 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0.000000613 -0.000002058 -0.000000153 -0.000009879 -0.000004214 -0.000009586 0.000000231 -0.000002214 -0.000006265 -0.000000709 -0.000000287 -0.000009487 -0.000003514 0.000002675 -0.000005389 -0.000001577 0.000003081 0.000000178 -0.000006229 0.000006775 0.000006968 -0.000007878 0.000002669 0.000006192 -0.000005287 -0.000004160 -0.000003657 0.000006119 -0.000002021 -0.000001293 0.000011921 -0.000005431 0.000001250 0.000011722 287.1458609999998 AuxInfo=1/0/N:19,20,17,18,15,16,11,12,13,14,10,21,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.1,18.1,21.4/rA:42P4OOO1NN1C3C3C3C3C3C3C3C3CCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s5;s1;s7s9;s7;s7;s8s11;s8s12;s2;s3;s5;s5;s15;s16;s6s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000281227 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H21N2O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.1458609999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,11,12,13,14,10,21,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.1,18.1,21.4/rA:42P4OOO1NN1C3C3C3C3C3C3C3C3CCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s5;s1;s7s9;s7;s7;s8s11;s8s12;s2;s3;s5;s5;s15;s16;s6s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11665.inp" -scrdir="/scratch/" chk=000281227-Freq.chk nprocshared=4 mem=3GB #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 000281227 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 31 16 16 16 14 14 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 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000746 0.000093 0.103436 0.026522 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.394447e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1760.4410403833 260 600 260 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 42 42 42 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 0 0 287.1458609999998 AuxInfo=1/0/N:19,20,17,18,15,16,11,12,13,14,10,21,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.1,18.1,21.4/rA:42P4OOO1NN1C3C3C3C3C3C3C3C3CCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s5;s1;s7s9;s7;s7;s8s11;s8s12;s2;s3;s5;s5;s15;s16;s6s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.737548 0.000000 1.747903 2.771120 0.000000 1.589821 2.723103 2.807775 0.000000 8.516939 9.441788 8.487269 9.469564 0.000000 3.784117 3.960987 5.209348 4.369166 7.215601 0.000000 4.243738 5.284379 4.313214 5.295279 4.282453 4.027160 0.000000 7.129398 8.078957 7.117870 8.103269 1.389596 6.036966 2.892869 0.000000 1.866564 2.882319 2.768562 2.994440 6.766855 2.624109 2.580293 5.392646 0.000000 2.822372 3.973955 2.927817 3.955483 5.730766 3.626685 1.451289 4.341391 1.387285 0.000000 5.229761 6.337624 4.858030 6.279665 3.734386 5.457460 1.431362 2.460531 3.806234 2.464013 0.000000 5.042904 5.898056 5.477025 5.990844 3.740654 3.585287 1.431524 2.471537 3.193518 2.564940 2.439082 0.000000 6.578120 7.634732 6.253619 7.595356 2.463484 6.301071 2.478830 1.436011 5.039646 3.769630 1.397968 2.827669 0.000000 6.424999 7.267880 6.744868 7.352187 2.463041 4.754163 2.468093 1.437377 4.585154 3.829638 2.809226 1.397348 2.455960 0.000000 2.794917 1.491294 3.248707 4.107741 9.165044 4.331496 5.250341 7.853042 3.317363 4.126178 6.197543 5.844060 7.413316 7.115330 0.000000 2.771416 3.679490 1.495511 3.140131 9.687261 6.494073 5.609572 8.340459 4.130338 4.267287 5.986381 6.828256 7.364623 8.064758 4.328797 0.000000 9.399144 10.388689 9.128175 10.370242 1.471631 8.511788 5.184618 2.480649 7.756563 6.577608 4.274898 4.952021 2.876937 3.810393 10.068486 10.217201 0.000000 9.289672 10.114885 9.484637 10.186613 1.472360 7.400104 5.180377 2.482794 7.459916 6.614393 4.942893 4.274971 3.811786 2.877771 9.847179 10.751218 2.542914 0.000000 4.066840 2.409600 4.647267 5.111332 10.390013 5.075006 6.639636 9.122376 4.673069 5.587606 7.630617 7.069111 8.787697 8.299007 1.526331 5.526309 11.344844 10.961607 0.000000 3.533139 4.850602 2.492855 3.471452 9.561563 6.998507 5.710864 8.264298 4.601488 4.520098 5.926442 6.955949 7.235226 8.101559 5.639284 1.530378 10.002693 10.667378 6.912946 0.000000 2.778379 3.274708 4.071838 3.581555 6.872255 1.200317 3.168699 5.582311 1.424120 2.503348 4.576973 3.132434 5.591825 4.472098 3.691042 5.390905 8.051693 7.292357 4.735524 5.881892 0.000000 2.832364 4.094747 2.289657 3.958723 6.222565 4.610001 2.158480 4.861862 2.095157 1.099120 2.589353 3.496063 3.987068 4.625690 4.246661 3.490578 6.863782 7.267712 5.769364 3.690151 3.434917 0.000000 5.121207 6.289062 4.400279 6.167658 4.614635 6.075010 2.182677 3.448333 4.030433 2.648755 1.097315 3.435743 2.154261 3.906535 6.162014 5.361263 4.899541 5.917111 7.642815 5.244748 5.062889 2.294860 0.000000 4.801567 5.500236 5.570984 5.656848 4.606196 2.613349 2.193988 3.448860 2.958883 2.835797 3.440561 1.093048 3.920506 2.144909 5.536734 6.950084 5.912889 4.880771 6.633960 7.173261 2.430402 3.905926 4.354770 0.000000 7.362524 8.449994 6.828848 8.373691 2.723562 7.368646 3.456468 2.201683 5.950269 4.616462 2.152462 3.920455 1.093006 3.457580 8.188669 7.817404 2.531939 4.190302 9.581188 7.603340 6.613648 4.628775 2.458994 5.013380 0.000000 7.121863 7.857026 7.621008 7.981726 2.717061 4.883680 3.445142 2.199661 5.258453 4.707162 3.902023 2.145946 3.455402 1.092990 7.707841 8.968993 4.183182 2.525926 8.774993 9.031134 4.867541 5.591770 4.999328 2.439028 4.378206 0.000000 3.007441 2.134966 3.554441 4.439818 8.216294 3.648836 4.485917 6.936762 2.847210 3.565472 5.494633 4.931224 6.617836 6.151334 1.108275 4.864189 9.173840 8.835481 2.189176 6.021604 3.050244 3.902532 5.615396 4.612818 7.445562 6.699238 0.000000 3.044456 2.126360 2.857391 4.425077 9.233343 5.191203 5.337043 7.925062 3.689565 4.195286 6.062229 6.146090 7.305740 7.373096 1.106939 3.817696 9.997168 10.052220 2.195981 5.215811 4.388512 4.045331 5.848313 6.026500 7.964384 8.078952 1.802017 0.000000 2.810701 3.410145 2.137542 2.826377 10.532063 6.582369 6.346107 9.163206 4.498781 4.932832 6.884926 7.454128 8.277775 8.756616 4.277078 1.106227 11.147738 11.520868 5.257100 2.184766 5.583980 4.319346 6.347187 7.430007 8.799515 9.594600 4.990126 3.903521 0.000000 3.601838 4.222246 2.056326 4.185178 9.981328 7.241502 6.051494 8.667972 4.821659 4.794454 6.254213 7.340371 7.595623 8.514998 4.551986 1.103223 10.402919 11.116887 5.684994 2.199875 6.121593 3.907090 5.512512 7.553699 7.942226 9.463610 5.128449 3.801128 1.802284 0.000000 10.433471 11.392658 10.210957 11.390571 2.110349 9.324849 6.198534 3.383205 8.751289 7.614394 5.357333 5.825706 3.960936 4.573354 11.049513 11.312917 1.100617 2.573843 12.285359 11.090323 8.953755 7.943293 6.000065 6.715764 3.619687 4.729434 10.121923 11.008782 12.236322 11.501822 0.000000 9.344846 10.244279 8.923087 10.434284 2.142429 8.707437 5.220388 2.811556 7.772334 6.544142 4.184494 5.172612 2.856432 4.174338 9.795699 10.005111 1.107782 3.292978 11.053578 9.889490 8.172523 6.728101 4.670182 6.175596 2.315814 4.674049 8.922307 9.631648 10.966772 10.078580 1.785885 0.000000 9.344736 10.483795 8.998415 10.206591 2.144658 8.749494 5.237010 2.823282 7.792949 6.559713 4.205720 5.183107 2.879334 4.180517 10.285823 9.972601 1.108232 3.274670 11.638422 9.601473 8.204038 6.739693 4.693545 6.182228 2.344112 4.672349 9.460501 10.171576 10.929796 10.178777 1.786746 1.794486 0.000000 9.188919 9.836400 9.466930 10.170653 2.143814 7.046193 5.221438 2.819087 7.336251 6.606659 5.169277 4.187842 4.181929 2.863128 9.462313 10.812292 3.290032 1.107612 10.469703 10.880589 7.042235 7.338663 6.183517 4.653953 4.685706 2.314798 8.406172 9.722903 11.533474 11.160932 3.347125 3.777967 4.162876 0.000000 10.350924 11.185742 10.479519 11.249627 2.110438 8.494209 6.195445 3.384310 8.532670 7.640902 5.818283 5.358114 4.573884 3.961585 10.883888 11.719414 2.573193 1.100640 11.993844 11.595470 8.391642 8.238357 6.723858 5.981387 4.736020 3.614024 9.869659 11.053397 12.521851 12.048137 2.128141 3.354809 3.334310 1.785741 0.000000 9.175236 10.074756 9.517903 9.924417 2.144795 7.102927 5.224324 2.821831 7.347758 6.607039 5.165495 4.198242 4.176912 2.876262 9.957792 10.759561 3.277507 1.107871 11.077122 10.595254 7.076533 7.329256 6.176028 4.666920 4.674826 2.336699 8.966491 10.242977 11.477597 11.226737 3.342870 4.165585 3.737842 1.794111 1.786332 0.000000 4.300685 2.653477 5.232891 5.172502 10.490279 4.589099 6.822573 9.243454 4.759241 5.833877 7.951784 7.053796 9.063247 8.278526 2.172868 6.168149 11.552063 10.929378 1.102881 7.457679 4.499780 6.190218 8.093601 6.463589 9.936308 8.634595 2.528445 3.107137 5.835388 6.478060 12.455541 11.345949 11.875523 10.395578 11.978983 10.966757 0.000000 4.934196 3.387728 5.303791 6.110822 10.459136 5.678490 6.970422 9.254684 5.314760 6.061976 7.866919 7.365163 8.937501 8.494135 2.170125 6.228269 11.371366 11.019283 1.106101 7.647941 5.374036 6.235923 7.888470 6.993238 9.687492 8.952981 2.538064 2.547017 6.067771 6.235636 12.279404 10.997860 11.744954 10.457468 12.011879 11.232409 1.794694 0.000000 4.335398 2.652291 4.799823 5.168676 11.307221 5.887121 7.414957 10.009696 5.311197 6.245288 8.360708 7.952659 9.582672 9.224129 2.174876 5.397045 12.220211 11.935212 1.103097 6.838824 5.496129 6.290521 8.265610 7.537920 10.337413 9.743712 3.104398 2.539710 4.953972 5.504002 13.189745 11.916204 12.454871 11.485658 12.972405 12.033475 1.789276 1.794833 0.000000 4.492121 5.667849 3.448432 4.243810 10.549764 8.037482 6.790494 9.278863 5.687226 5.622356 6.925733 8.048137 8.200702 9.170836 6.474398 2.172325 10.917144 11.687958 7.649574 1.106659 6.942749 4.764690 6.176799 8.274242 8.490375 10.109465 6.961076 5.987987 2.540551 2.544067 12.002069 10.786345 10.461262 11.934065 12.593064 11.615435 8.232304 8.387304 7.443831 0.000000 3.963501 5.373929 2.728179 4.166006 8.805732 7.141104 5.210070 7.559191 4.620661 4.206964 5.191512 6.532726 6.435466 7.561907 5.975215 2.183207 9.134186 9.986997 7.357565 1.104289 5.977686 3.258288 4.409085 6.909158 6.699985 8.547011 6.198316 5.484147 3.104721 2.554113 10.220636 8.997523 8.687732 10.263438 10.866040 9.966776 7.935756 7.994812 7.406287 1.791099 0.000000 3.269986 4.754463 2.791660 2.813558 9.460437 6.491635 5.581013 8.156738 4.304702 4.391844 5.968298 6.692349 7.261280 7.866714 5.757445 2.174144 10.008811 10.470246 7.015327 1.103215 5.446829 3.768994 5.446407 6.803826 7.729471 8.725482 6.080539 5.540632 2.507644 3.107543 11.075661 10.012622 9.594384 10.699111 11.424753 10.287186 7.407186 7.846729 6.984612 1.791707 1.799603 0.000000 C15H21N2O3P 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 0 0 287.1458609999998 AuxInfo=1/0/N:19,20,17,18,15,16,11,12,13,14,10,21,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.1,18.1,21.4/rA:42P4OOO1NN1C3C3C3C3C3C3C3C3CCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s5;s1;s7s9;s7;s7;s8s11;s8s12;s2;s3;s5;s5;s15;s16;s6s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4767644 0.1188719 0.1065997 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= 14878 NPrTT= 74423 LenC2= 12225 LenP2D= 37028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.69D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 246 246 246 247 247 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1258.72483829895 -1258.84323490968 -0.118396610731 -1258.73981891856 0.103415991116 -1258.26040875822 0.479410160344 -1258.26060022094 -0.000191462721 -1251.49615799538 6.764442225563 -1258.19242378529 -6.696265789912 -1258.73112512404 -0.538701338747 -1259.24084853777 -0.509723413737 -1259.24137832626 -0.000529788486 -1259.28542606569 -0.044047739433 -1259.29230852640 -0.006882460706 -1259.29315876537 -0.000850238969 -1259.29320449129 -0.000045725924 -1259.29320777720 -0.000003285911 -1259.29320904077 -0.000001263572 -1259.29320929048 -0.000000249703 -1259.29320935383 -0.000000063355 -1259.29320936242 -0.000000008585 -1259.29320936402 -0.000000001605 -1259.29320936423 -0.000000000204 -1259.29320936421 0.000000000018 -1259.29320936421 -0.000000000002 -1259.29320936 23 1.253579089042e+03 -6.471905684756e+03 2.198592345966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.56D+03 3.63D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 4.25D+02 4.18D+00. 126 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.32D+00 1.71D-01. 126 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.29D-03 5.08D-03. 83 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.39D-07 8.91D-05. 13 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.66D-11 6.48D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.70D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 603 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.879 14.658 212.200 19.946 22.627 153.502 761.965 58.670 410.649 90.358 88.918 297.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4952.900S 2018-03-23T22:29:48.000+01:00 -76.48431 -18.78336 -18.77603 -18.73031 -14.05348 -14.01161 -9.97124 -9.95301 -9.95238 -9.95122 -9.95026 -9.94859 -9.94857 -9.94206 -9.92627 -9.92478 -9.91970 -9.91881 -9.91784 -9.88559 -9.88450 -6.45498 -4.67213 -4.67112 -4.66971 -0.95161 -0.91562 -0.89494 -0.86332 -0.83332 -0.79223 -0.74903 -0.70302 -0.70046 -0.68481 -0.67875 -0.67839 -0.64010 -0.58966 -0.58266 -0.56315 -0.55643 -0.53688 -0.52247 -0.49932 -0.47050 -0.46553 -0.45040 -0.43950 -0.43869 -0.42038 -0.41661 -0.41177 -0.40716 -0.39457 -0.38736 -0.38179 -0.37628 -0.36980 -0.36805 -0.36237 -0.35587 -0.35377 -0.34487 -0.33974 -0.33498 -0.32875 -0.31962 -0.31626 -0.31431 -0.29905 -0.29244 -0.29170 -0.28927 -0.27975 -0.24686 -0.24349 -0.24328 -0.23936 -0.22475 -0.22274 -0.18639 -0.10169 -0.05093 -0.04514 -0.01339 -0.00866 0.02315 0.03058 0.04812 0.06225 0.06883 0.07512 0.08237 0.08571 0.09174 0.09284 0.10007 0.10171 0.11055 0.11411 0.11959 0.12024 0.12134 0.12509 0.13518 0.14441 0.14843 0.15897 0.16473 0.16823 0.16999 0.17425 0.17514 0.18193 0.18972 0.19020 0.19397 0.19530 0.19837 0.20558 0.21099 0.21506 0.22166 0.23594 0.24726 0.25497 0.25800 0.26356 0.27262 0.28086 0.28269 0.28695 0.28834 0.30055 0.30132 0.30375 0.30717 0.31100 0.31663 0.32397 0.32772 0.32880 0.33478 0.33916 0.35100 0.35635 0.36173 0.36653 0.36902 0.37680 0.39528 0.39646 0.39846 0.41241 0.41856 0.42455 0.42595 0.43798 0.44179 0.45011 0.45335 0.46130 0.47227 0.48322 0.49967 0.51123 0.53691 0.55001 0.56467 0.57171 0.58624 0.59110 0.59803 0.62823 0.63744 0.64669 0.65809 0.66203 0.67575 0.69747 0.72611 0.73642 0.74865 0.75853 0.77701 0.80516 0.80908 0.82357 0.82780 0.84936 0.86537 0.87953 0.89241 0.90053 0.90900 0.92272 0.93420 0.94503 0.96689 0.98351 0.99325 1.00374 1.01471 1.02307 1.03590 1.03679 1.05458 1.06801 1.07696 1.07982 1.08311 1.08432 1.08921 1.09538 1.09942 1.10270 1.11793 1.13046 1.13686 1.15181 1.18823 1.21145 1.26530 1.27959 1.28836 1.31571 1.35128 1.36138 1.42135 1.46456 1.52868 1.54491 1.57410 1.76063 4.70374 4.71299 4.80307 6.32985 22.28944 22.47549 22.48198 22.49987 22.50402 22.54775 22.55947 22.57322 22.61318 22.62016 22.63051 22.67465 22.74057 22.75723 22.77980 31.50283 31.52400 41.46001 41.49413 41.55643 166.70388 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 41 42 P O O O N N 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 H H H H 1.265940 -0.484449 -0.546872 -0.593633 -0.145742 -0.035065 0.509740 0.406716 -0.294050 -0.246963 -0.433225 -0.346125 -0.371930 -0.368551 -0.220214 -0.244628 -0.643412 -0.644723 -0.658071 -0.646628 -0.178265 0.275473 0.231013 0.256574 0.242793 0.245551 0.218232 0.220743 0.233783 0.219838 0.223324 0.241208 0.241544 0.243404 0.222344 0.244220 0.240441 0.202477 0.231465 0.211328 0.213468 0.260924 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 P O O O N N C C C C C C C C C C C C C C C 1.265940 -0.484449 -0.546872 -0.593633 -0.145742 -0.035065 0.509740 0.406716 -0.294050 0.028510 -0.202212 -0.089551 -0.129137 -0.123000 0.218761 0.208993 0.062664 0.065245 0.016312 0.039093 -0.178265 0.00000 3.72371244e+00 1.44822897e+00 2.29768358e+00 3.97878823e+02 1.46575660e+01 2.12200357e+02 1.99460691e+01 2.26265217e+01 1.53501922e+02 -4.9201 -3.0519 -0.0013 -0.0010 -0.0004 1.7648 12.7381 22.0907 23.7458 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3030 22.0868 23.4605 33.6776 44.7141 53.8959 68.3086 70.3453 78.3290 95.1385 121.2068 122.4633 133.7186 145.0894 172.5460 179.6627 191.6657 198.4694 227.2277 242.2127 251.5203 256.3943 268.9807 307.2315 313.9841 342.5869 368.1397 383.5688 402.3007 426.6542 432.2559 454.4584 476.3111 503.7103 526.5804 535.0978 612.4052 626.4687 628.9591 674.6325 710.7768 744.1418 766.8611 799.0667 807.5450 810.1337 815.3217 830.9136 862.0731 878.5335 939.4589 941.2895 973.8564 975.3105 991.4686 1008.6059 1017.2836 1021.9600 1046.9955 1054.4225 1094.8146 1103.4912 1105.4085 1112.3588 1133.8972 1143.8582 1146.1908 1167.0780 1210.7158 1252.8476 1255.0735 1255.6495 1271.0766 1326.7927 1352.5571 1356.3153 1357.8414 1375.2537 1388.5174 1393.1302 1394.7429 1431.1483 1456.3652 1456.8661 1459.9623 1460.6009 1465.6221 1465.9794 1476.9827 1478.9153 1485.2449 1488.7225 1491.0088 1503.9429 1527.3340 1543.6544 1578.0274 1633.0938 2139.2036 2954.0078 2960.8438 2976.4043 2985.5862 2994.3214 3008.1183 3024.5163 3028.6814 3039.0895 3075.5697 3081.5040 3091.0370 3105.0875 3108.5463 3110.0497 3110.5487 3115.1854 3122.9690 3161.4863 3169.9903 3183.4454 4.4316 3.3490 3.0822 3.3805 4.2637 2.6759 3.2643 2.5365 2.3931 4.1430 4.5467 2.1726 2.5479 5.4702 3.1087 3.4038 1.1946 4.0633 3.1864 1.7954 1.6336 1.8155 3.1744 5.6598 4.6679 6.4248 5.1128 4.0194 3.7974 3.9957 3.6076 4.8858 3.6503 8.2808 2.3897 4.0903 7.2238 7.2542 7.6830 6.3743 5.1650 3.4615 7.4462 1.1222 1.2890 1.0911 6.1963 1.7058 3.5295 3.9372 3.1075 1.3245 1.3929 1.4007 3.1798 3.3455 3.2388 3.4038 9.8980 1.5265 2.1546 1.2363 2.2223 1.3323 1.4264 1.5612 1.5589 1.6790 1.1747 2.6580 1.2432 1.7486 1.1156 1.6615 1.3023 1.3034 1.7762 2.9511 1.2471 1.2431 2.1534 1.1871 1.5974 1.0428 1.0436 1.9596 1.0740 1.0404 1.0538 1.0458 1.0536 1.0758 1.1412 1.1594 2.7239 4.9602 5.9670 6.1339 12.6145 1.0367 1.0389 1.0555 1.0360 1.0370 1.0605 1.1002 1.1025 1.1075 1.1039 1.0982 1.0980 1.0971 1.1037 1.0885 1.1018 1.0950 1.0895 1.0874 1.0934 1.0958 0.0004 0.0010 0.0010 0.0023 0.0050 0.0046 0.0090 0.0074 0.0087 0.0221 0.0394 0.0192 0.0268 0.0678 0.0545 0.0647 0.0259 0.0943 0.0969 0.0621 0.0609 0.0703 0.1353 0.3148 0.2711 0.4443 0.4083 0.3484 0.3621 0.4285 0.3972 0.5945 0.4879 1.2379 0.3904 0.6900 1.5962 1.6774 1.7907 1.7093 1.5374 1.1293 2.5800 0.4222 0.4952 0.4219 2.4268 0.6939 1.5454 1.7904 1.6159 0.6914 0.7783 0.7850 1.8417 2.0052 1.9748 2.0945 6.3927 1.0000 1.5216 0.8870 1.5999 0.9713 1.0805 1.2035 1.2066 1.3474 1.0145 2.4581 1.1538 1.6244 1.0619 1.7232 1.4037 1.4127 1.9295 3.2885 1.4167 1.4214 2.4681 1.4325 1.9962 1.3041 1.3106 2.4631 1.3593 1.3174 1.3545 1.3477 1.3694 1.4048 1.4948 1.5450 3.7438 6.9639 8.7545 9.6385 34.0113 5.3299 5.3660 5.5090 5.4406 5.4782 5.6537 5.9296 5.9583 6.0267 6.1520 6.1441 6.1809 6.2321 6.2836 6.2031 6.2812 6.2609 6.2605 6.4038 6.4733 6.5428 0.7864 1.0314 0.5099 0.5882 0.3458 0.8623 1.2145 3.1135 0.4801 2.6593 1.8882 4.7003 0.4653 2.2385 4.8568 0.6941 0.1092 12.9091 2.0418 0.3300 0.7167 11.4522 10.5099 1.6857 0.5411 25.1503 11.2660 2.1082 2.8077 17.3407 6.4283 14.0684 5.6105 94.4954 14.6600 1.2248 102.8906 19.2899 65.0854 120.1609 14.0594 0.8706 10.3818 2.8381 6.4198 1.6936 22.5930 64.8271 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