Gaussian 09 GINC-KIMIK2025 CBGUSER 000299574 EM64L-G09RevD.01 19-Apr-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 263.12116099999986 0 1 AuxInfo=1/0/N:18,19,14,15,9,10,16,17,12,13,8,7,11,6,2,5,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:9.3,10.3,13.3,15.1,16.1,19.4/rA:44P4O1OOO1CCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6s7;s6;s6;s1s2s7;s8;s12;s13;s13;s3;s4;s16;s17;s7;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23133.inp" -scrdir="/scratch/" chk=000299574.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 000299574 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 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 R44 1 1 1 1 2 3 4 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 11 11 16 17 7 8 9 10 8 11 20 12 21 22 23 24 25 26 27 13 28 14 15 29 30 31 32 33 34 18 35 36 19 37 38 39 40 41 42 43 44 1.6428 1.6612 1.4803 1.9142 1.2051 1.4639 1.4537 1.5467 1.532 1.509 1.5091 1.5315 1.4716 1.1043 1.4794 1.1032 1.0961 1.0962 1.1064 1.0972 1.0972 1.0987 1.3431 1.0893 1.4966 1.4983 1.0996 1.0963 1.0996 1.0987 1.0973 1.0987 1.5165 1.1055 1.1108 1.5161 1.1103 1.1061 1.0968 1.1012 1.0954 1.098 1.1042 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 3 3 3 4 4 5 1 1 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 22 22 23 6 6 6 25 25 26 1 1 2 8 8 13 12 12 14 13 13 13 29 29 30 13 13 13 32 32 33 3 3 3 18 18 35 4 4 4 19 19 37 16 16 16 39 39 40 17 17 17 42 42 43 1 1 1 1 1 1 3 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 4 5 11 5 11 11 16 17 9 10 9 10 10 11 20 11 20 20 12 21 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 7 7 13 28 28 14 15 15 29 30 31 30 31 31 32 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 103.5906 111.2135 109.1006 119.066 96.5395 115.8193 117.5817 117.1264 118.3834 116.8017 118.5168 120.1761 113.2602 120.3354 117.2639 121.0954 117.4251 111.9399 121.9078 117.2344 119.7221 116.2167 112.1336 113.2654 111.3567 110.8702 107.072 106.9967 106.9538 111.1555 112.4463 110.7284 106.8738 107.6028 107.8093 116.0921 114.9629 128.9262 123.8117 114.8431 121.327 123.1945 121.4122 115.3901 110.5066 112.5411 111.9197 107.3609 106.9822 107.2486 111.1895 112.8735 110.968 107.061 107.296 107.1725 103.3555 110.7289 107.1198 112.2455 112.3876 110.6565 111.6732 100.5102 109.8959 111.9768 112.7903 109.3168 111.7607 110.4615 111.5536 106.4062 108.4568 107.9921 111.5312 112.5109 111.2821 106.4623 107.6903 107.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 11 3 5 11 3 3 4 4 5 5 1 1 1 1 1 1 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 20 20 6 6 8 8 20 20 6 6 7 7 21 21 8 8 28 28 12 12 12 15 15 15 12 12 12 14 14 14 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 3 3 4 4 4 11 11 11 11 11 11 16 16 16 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 17 17 17 2 7 2 7 2 7 18 35 36 19 37 38 11 20 11 20 12 21 12 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 21 12 21 1 2 1 2 1 2 13 28 13 28 13 28 14 15 14 15 29 30 31 29 30 31 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 54.3264 -176.6253 -47.6619 81.7264 -42.3484 -166.7692 -1.7948 179.6383 -108.6527 72.7804 124.5711 -53.9958 -161.6363 -41.2466 79.4996 72.7431 -168.3558 -53.2093 2.3417 144.3946 -138.5403 3.5126 -143.3527 1.6952 3.3478 148.3957 42.3823 163.1287 -77.9132 -26.5266 94.2199 -146.822 -175.4217 -54.6753 64.2828 -160.1313 -40.3546 80.3201 -91.2873 28.4894 149.1641 57.0387 176.8154 -62.5099 138.5318 -1.3499 -5.0345 -144.9163 78.349 -99.9965 149.0883 -29.2572 -65.5438 116.1107 81.2838 -100.2567 153.2582 -28.2822 -65.3557 113.1038 -0.6956 178.6254 -179.0591 0.2619 87.2633 -152.7257 -31.8566 -92.0952 27.9157 148.7848 -127.1967 -6.8611 113.4599 52.1743 172.51 -67.169 69.2084 -49.0558 -169.1785 -50.1418 -168.4059 71.4714 -175.6404 66.0955 -54.0272 47.7549 -71.8016 168.0369 -64.0869 176.3567 56.1952 172.1006 52.5442 -67.6173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 264 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 44 44 44 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= 14196 NPrTT= 69851 LenC2= 12428 LenP2D= 38071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.41D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00121 0.00192 0.00248 0.00458 0.00521 0.00558 0.00614 0.00647 0.00786 0.00897 0.01026 0.01487 0.01777 0.01833 0.01983 0.02067 0.02302 0.02348 0.02730 0.02966 0.03968 0.05332 0.05453 0.05559 0.05565 0.05621 0.05666 0.05708 0.05739 0.05788 0.05804 0.05841 0.05858 0.05938 0.06880 0.07078 0.07303 0.07429 0.08370 0.09349 0.09796 0.10999 0.11214 0.11678 0.12146 0.13424 0.13615 0.13891 0.15480 0.15860 0.15910 0.15954 0.15968 0.15982 0.15992 0.15999 0.16004 0.16015 0.16020 0.16027 0.16046 0.16085 0.16113 0.16175 0.16211 0.16272 0.16314 0.16594 0.18017 0.18245 0.18580 0.19033 0.19402 0.22004 0.22379 0.22911 0.23207 0.23413 0.24619 0.25074 0.25914 0.26629 0.28072 0.29391 0.29988 0.30790 0.31282 0.31568 0.31743 0.32566 0.32626 0.32695 0.32993 0.33027 0.33059 0.33106 0.33233 0.33317 0.33566 0.33656 0.33741 0.33828 0.33842 0.33861 0.33911 0.33960 0.33988 0.34022 0.34055 0.34091 0.34119 0.34156 0.34172 0.34250 0.34453 0.34855 0.36195 0.37104 0.37519 0.37902 0.40467 0.42399 0.58407 0.60216 1.00241 RFO step: Lambda=-5.69604929D-09. 1 2 3 0.00133441 0.00000121 0.00000000 0.00000088 0.00000002 0.00000002 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 R44 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 A74 A75 A76 A77 A78 A79 A80 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 3.29495 3.30666 3.01626 3.69401 2.37607 2.82949 2.82712 2.98646 2.87437 2.88498 2.88761 3.02056 2.75819 2.06944 2.80038 2.07297 2.08321 2.09059 2.08954 2.09091 2.08456 2.08764 2.58630 2.07672 2.86758 2.87048 2.09354 2.09390 2.08109 2.09434 2.08543 2.09441 2.88424 2.09008 2.08956 2.89323 2.08517 2.09182 2.08492 2.08494 2.09063 2.08603 2.08450 2.09152 1.82909 1.94029 1.85989 2.01550 1.76343 2.03482 2.10322 2.05926 2.07303 1.99721 2.05979 2.09598 1.98745 2.14370 2.00645 2.05640 2.03807 2.00828 2.17138 1.97910 2.07856 1.92655 2.03010 1.95714 1.90880 1.93395 1.89181 1.88673 1.88347 1.92069 1.97110 1.92158 1.88491 1.88610 1.87692 2.07727 1.96821 2.23768 2.20322 2.03021 2.04976 2.17827 2.10237 2.00255 1.92328 1.92995 1.98361 1.85830 1.87744 1.88619 1.93483 1.95607 1.93746 1.88690 1.85844 1.88645 1.85014 1.90270 1.89712 1.95711 1.95726 1.89769 1.93744 1.80515 1.91760 1.95431 1.93950 1.90528 1.93248 1.93043 1.91821 1.89102 1.89680 1.89403 1.92909 1.92702 1.91823 1.90478 1.89037 1.89359 0.73478 2.92366 -1.12518 1.65875 -0.48211 -2.69399 0.86646 -2.26853 -1.04013 2.10806 3.04399 -0.09101 -2.93744 -0.82743 1.23856 1.51775 -2.66669 -0.63455 -0.07316 2.52585 -2.50211 0.09690 -2.50346 0.14704 0.06126 2.71176 0.66601 2.76509 -1.44394 -0.58510 1.51398 -2.69505 3.09873 -1.08538 0.98878 -2.67756 -0.56978 1.52842 -1.44572 0.66206 2.76026 1.14136 -3.03405 -0.93585 2.29763 -0.11815 -0.20520 -2.62098 2.48834 -0.64591 -2.62361 0.52532 -0.11015 3.03878 2.82101 -0.31694 -2.19106 0.95418 0.18333 -2.95461 0.02041 -3.12021 -3.12487 0.01770 2.13063 -2.10283 0.02204 -1.01189 1.03783 -3.12049 -2.11707 -0.00702 2.10430 1.02541 3.13546 -1.03641 1.06067 -1.03580 -3.12679 -1.01378 -3.11025 1.08195 3.12844 1.03198 -1.05901 0.95821 -1.15105 3.04383 -1.04953 3.12439 1.03609 3.09789 0.98863 -1.09968 0.00002 0.00001 0.00000 0.00001 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00017 0.00018 0.00017 0.00003 0.00005 0.00001 0.00004 0.00013 0.00006 0.00013 0.00006 0.00014 0.00007 -0.00053 -0.00058 -0.00053 -0.00059 -0.00054 -0.00060 -0.00001 -0.00013 0.00004 -0.00008 0.00054 0.00052 0.00051 0.00065 0.00063 0.00062 -0.00003 -0.00001 -0.00003 -0.00014 -0.00012 -0.00014 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00005 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00005 0.00000 0.00001 0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00015 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00013 -0.00002 -0.00015 0.00005 0.00002 0.00000 -0.00005 0.00009 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00011 -0.00002 -0.00006 -0.00010 0.00003 -0.00007 0.00017 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00005 -0.00003 0.00004 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00010 0.00008 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00006 -0.00004 0.00000 0.00004 0.00005 0.00002 0.00015 -0.00041 -0.00037 -0.00032 -0.00026 -0.00026 -0.00027 -0.00026 -0.00017 -0.00016 0.00025 0.00024 0.00027 0.00053 0.00054 0.00058 0.00019 0.00003 0.00011 -0.00005 -0.00013 -0.00027 -0.00013 -0.00027 0.00028 0.00032 0.00030 0.00038 0.00042 0.00040 0.00038 0.00042 0.00041 0.00043 0.00043 0.00044 0.00040 0.00039 0.00041 0.00039 0.00038 0.00040 0.00013 0.00000 0.00011 -0.00002 -0.00010 -0.00009 0.00001 0.00002 0.00005 0.00006 -0.00161 -0.00166 -0.00166 -0.00172 -0.00147 -0.00152 -0.00016 0.00001 -0.00010 0.00007 0.00187 0.00188 0.00182 0.00172 0.00172 0.00166 -0.00049 -0.00044 -0.00048 -0.00033 -0.00029 -0.00033 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00008 -0.00009 -0.00009 -0.00018 -0.00010 -0.00017 -0.00022 -0.00014 -0.00021 -0.00023 -0.00015 -0.00022 3.29500 3.30666 3.01627 3.69405 2.37606 2.82952 2.82710 2.98644 2.87441 2.88498 2.88760 3.02042 2.75821 2.06945 2.80042 2.07296 2.08320 2.09059 2.08954 2.09091 2.08455 2.08763 2.58631 2.07672 2.86760 2.87047 2.09352 2.09392 2.08109 2.09433 2.08543 2.09442 2.88425 2.09008 2.08955 2.89323 2.08517 2.09182 2.08492 2.08493 2.09063 2.08603 2.08450 2.09151 1.82911 1.94026 1.86001 2.01549 1.76328 2.03488 2.10324 2.05927 2.07298 1.99730 2.05978 2.09598 1.98747 2.14370 2.00644 2.05651 2.03805 2.00822 2.17128 1.97913 2.07848 1.92671 2.03010 1.95713 1.90881 1.93394 1.89184 1.88672 1.88345 1.92068 1.97111 1.92157 1.88490 1.88610 1.87693 2.07727 1.96821 2.23767 2.20324 2.03016 2.04978 2.17827 2.10235 2.00256 1.92329 1.92994 1.98359 1.85831 1.87749 1.88616 1.93486 1.95606 1.93745 1.88692 1.85843 1.88643 1.85013 1.90271 1.89709 1.95711 1.95726 1.89772 1.93734 1.80523 1.91761 1.95431 1.93950 1.90527 1.93247 1.93043 1.91821 1.89102 1.89679 1.89403 1.92905 1.92701 1.91829 1.90474 1.89037 1.89363 0.73483 2.92369 -1.12503 1.65834 -0.48248 -2.69431 0.86620 -2.26879 -1.04040 2.10780 3.04382 -0.09117 -2.93719 -0.82719 1.23883 1.51828 -2.66616 -0.63397 -0.07297 2.52588 -2.50199 0.09685 -2.50359 0.14677 0.06113 2.71149 0.66629 2.76541 -1.44364 -0.58472 1.51440 -2.69465 3.09911 -1.08496 0.98918 -2.67713 -0.56935 1.52887 -1.44532 0.66245 2.76067 1.14175 -3.03367 -0.93544 2.29776 -0.11815 -0.20509 -2.62100 2.48824 -0.64600 -2.62360 0.52534 -0.11010 3.03884 2.81940 -0.31860 -2.19272 0.95246 0.18187 -2.95613 0.02025 -3.12019 -3.12497 0.01777 2.13250 -2.10095 0.02386 -1.01018 1.03955 -3.11882 -2.11756 -0.00746 2.10381 1.02507 3.13517 -1.03674 1.06063 -1.03585 -3.12683 -1.01382 -3.11030 1.08190 3.12836 1.03189 -1.05910 0.95803 -1.15114 3.04366 -1.04975 3.12425 1.03587 3.09765 0.98848 -1.09990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.009685 0.001334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.151234e-08 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 R43 R44 1 1 1 1 2 3 4 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 11 11 16 17 7 8 9 10 8 11 20 12 21 22 23 24 25 26 27 13 28 14 15 29 30 31 32 33 34 18 35 36 19 37 38 39 40 41 42 43 44 1.7436 1.7498 1.5961 1.9548 1.2574 1.4973 1.496 1.5804 1.5211 1.5267 1.5281 1.5984 1.4596 1.0951 1.4819 1.097 1.1024 1.1063 1.1057 1.1065 1.1031 1.1047 1.3686 1.099 1.5175 1.519 1.1079 1.108 1.1013 1.1083 1.1036 1.1083 1.5263 1.106 1.1057 1.531 1.1034 1.1069 1.1033 1.1033 1.1063 1.1039 1.1031 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 3 3 3 4 4 5 1 1 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 22 22 23 6 6 6 25 25 26 1 1 2 8 8 13 12 12 14 13 13 13 29 29 30 13 13 13 32 32 33 3 3 3 18 18 35 4 4 4 19 19 37 16 16 16 39 39 40 17 17 17 42 42 43 1 1 1 1 1 1 3 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 4 5 11 5 11 11 16 17 9 10 9 10 10 11 20 11 20 20 12 21 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 7 7 13 28 28 14 15 15 29 30 31 30 31 31 32 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 104.799 111.1705 106.5637 115.4799 101.0369 116.5868 120.5057 117.9871 118.7761 114.4317 118.0175 120.0908 113.8727 122.8251 114.9611 117.8228 116.7729 115.066 124.4109 113.3938 119.0925 110.383 116.316 112.1359 109.366 110.8074 108.3929 108.1016 107.9147 110.0472 112.9358 110.0984 107.9974 108.0657 107.5396 119.0189 112.7703 128.2095 126.2349 116.3224 117.4424 124.8054 120.4567 114.7378 110.1961 110.5781 113.6526 106.4726 107.5693 108.0707 110.8574 112.0744 111.0085 108.1113 106.4806 108.0856 106.0055 109.0165 108.6972 112.134 112.1426 108.7298 111.0069 103.4277 109.8703 111.9734 111.1249 109.1642 110.7227 110.6055 109.9053 108.3472 108.6785 108.5197 110.529 110.4101 109.9064 109.1356 108.31 108.4947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 11 3 5 11 3 3 4 4 5 5 1 1 1 1 1 1 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 20 20 6 6 8 8 20 20 6 6 7 7 21 21 8 8 28 28 12 12 12 15 15 15 12 12 12 14 14 14 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 3 3 4 4 4 11 11 11 11 11 11 16 16 16 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 16 16 16 17 17 17 2 7 2 7 2 7 18 35 36 19 37 38 11 20 11 20 12 21 12 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 21 12 21 1 2 1 2 1 2 13 28 13 28 13 28 14 15 14 15 29 30 31 29 30 31 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 42.1 167.5136 -64.4683 95.0391 -27.6228 -154.3543 49.6447 -129.9774 -59.595 120.7829 174.4079 -5.2143 -168.3027 -47.4082 70.9644 86.9606 -152.7904 -36.3572 -4.1917 144.7206 -143.3602 5.552 -143.4377 8.425 3.5099 155.3726 38.1598 158.4282 -82.7317 -33.5237 86.7447 -154.4152 177.5442 -62.1875 56.6526 -153.4128 -32.646 87.5722 -82.8336 37.9333 158.1514 65.3949 -173.8382 -53.6201 131.6445 -6.7694 -11.7571 -150.171 142.5716 -37.0079 -150.3219 30.0986 -6.3111 174.1094 161.6317 -18.1592 -125.5385 54.6706 10.5043 -169.2866 1.1691 -178.7746 -179.042 1.0142 122.0761 -120.4832 1.2627 -57.9773 59.4634 -178.7907 -121.2992 -0.4025 120.5675 58.7516 179.6484 -59.3817 60.7717 -59.347 -179.1517 -58.0853 -178.204 61.9913 179.2467 59.128 -60.6767 54.9014 -65.9502 174.3986 -60.1338 179.0145 59.3633 177.4958 56.6442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 263.12116099999986 AuxInfo=1/0/N:18,19,14,15,9,10,16,17,12,13,8,7,11,6,2,5,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:9.3,10.3,13.3,15.1,16.1,19.4/rA:44P4O1OOO1CCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6s7;s6;s6;s1s2s7;s8;s12;s13;s13;s3;s4;s16;s17;s7;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.673123 0.000000 1.642789 3.018897 0.000000 1.661236 3.460165 2.596348 0.000000 1.480327 3.758375 2.578766 2.709333 0.000000 3.636658 3.486422 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6.629041 5.696865 5.297889 2.656549 2.656003 1.481898 3.926530 3.127188 3.816506 0.000000 6.013549 5.121942 7.537788 6.174477 6.218809 3.917680 3.791443 2.542988 5.020815 4.466834 4.704335 1.368613 0.000000 6.272133 4.957786 7.703475 6.104173 6.802335 4.599126 4.369686 3.111223 5.384252 5.499716 4.877841 2.558638 1.517456 0.000000 7.164246 6.585166 8.775303 7.282196 7.123659 5.143271 5.043079 3.919194 6.346506 5.352438 6.058238 2.507587 1.518993 2.557176 0.000000 2.816491 3.324651 1.497303 3.161306 4.137160 5.863061 4.881496 6.116144 5.671258 6.924562 3.529968 7.337210 8.121231 8.021585 9.463614 0.000000 2.785124 4.754700 3.656816 1.496047 3.209134 6.647608 5.084476 6.167113 7.343807 7.516300 4.240659 6.649824 7.025032 7.015585 7.926633 4.145157 0.000000 4.072315 4.738703 2.414884 4.493132 5.116964 7.058164 6.196986 7.492910 6.730975 7.990302 4.932290 8.743136 9.592559 9.530979 10.927615 1.526272 5.204744 0.000000 3.522829 5.415370 4.810724 2.494876 3.460990 6.741535 5.172474 6.064408 7.698651 7.457251 4.712587 6.199409 6.421250 6.541363 7.076412 5.498006 1.531031 6.633296 0.000000 2.803833 3.347623 4.193924 3.948367 2.620683 2.271010 1.095101 2.308926 3.558003 2.706425 2.164240 2.839442 3.990767 4.812779 5.000658 5.256974 4.868319 6.505298 4.757085 0.000000 4.519840 2.669725 5.625052 4.951270 5.271683 2.200438 2.231515 1.096968 2.700819 3.548933 2.678093 2.200155 2.786347 2.780606 4.290921 5.947128 6.238533 7.361394 6.268385 3.142792 0.000000 4.618460 2.370978 4.986533 5.519086 5.553062 2.194143 2.835902 2.759872 1.102385 3.521686 2.795717 4.195676 5.105384 5.162206 6.547044 5.113599 6.971584 6.236993 7.447918 3.876233 2.430522 0.000000 5.914137 4.053330 6.382035 6.994373 6.501884 2.162106 3.569629 3.087875 1.106295 2.826781 4.144376 4.183377 5.179741 5.542430 6.420030 6.717258 8.374646 7.744404 8.656856 4.404993 3.116874 1.791302 0.000000 4.829056 3.478156 4.977441 6.168855 5.390759 2.180062 3.131846 3.508970 1.105738 2.806019 3.410891 4.802417 5.986095 6.421021 7.270761 5.417820 7.514304 6.279822 7.994244 3.856135 3.702559 1.787560 1.788604 0.000000 6.165703 5.357823 7.032309 7.417444 6.090771 2.172178 3.519125 3.098351 2.863147 1.106463 4.790119 3.378834 4.585610 5.627616 5.354014 7.858356 8.522737 8.921540 8.416918 3.714025 3.890730 3.872016 2.683935 3.219622 0.000000 5.096519 5.062576 6.198503 6.354426 4.688089 2.205798 2.731506 2.838383 3.526438 1.103102 4.141103 2.874305 4.186677 5.414450 4.852118 7.255699 7.256703 8.361333 7.000435 2.412930 3.898227 4.376587 3.859333 3.800969 1.787547 0.000000 5.151670 4.899305 5.773542 6.664776 4.942053 2.171530 3.095246 3.531763 2.772261 1.104729 4.163410 4.173989 5.530727 6.521411 6.421124 6.744993 7.717267 7.640087 7.795528 3.108604 4.361438 3.786467 3.127870 2.562042 1.789638 1.780945 0.000000 5.478962 5.114595 6.934501 6.190610 5.286451 2.863208 2.978683 2.201813 4.284192 2.766239 4.334116 1.098954 2.113551 3.528174 2.666123 7.818077 7.028794 9.154759 6.480712 2.820949 3.141641 4.781980 4.508969 5.010399 2.996798 2.197876 3.791842 0.000000 6.391188 5.374663 7.892074 5.950100 6.896715 5.410188 4.903402 3.889560 6.262723 6.314119 5.260032 3.282263 2.165818 1.107852 2.809316 8.192734 6.677938 9.718476 6.073373 5.221466 3.587744 5.976286 6.529068 7.255201 6.547126 6.111504 7.308033 4.162220 0.000000 7.314142 5.777504 8.686385 7.157150 7.869922 5.256022 5.275368 3.864850 5.894074 6.089445 5.814678 3.278349 2.170810 1.108046 2.826613 8.935005 8.091903 10.432086 7.623625 5.772436 3.457146 5.678628 5.858341 6.977774 6.030718 6.075063 7.141833 4.168791 1.775180 0.000000 5.685735 4.037374 6.975764 5.519064 6.436796 4.152049 3.894562 2.721445 4.716273 5.295460 4.161152 2.742978 2.203709 1.101266 3.526645 7.157663 6.586987 8.656095 6.349856 4.540584 2.057361 4.321234 4.951256 5.746110 5.502565 5.387138 6.234696 3.830335 1.782326 1.788177 0.000000 7.288078 6.939753 8.964560 7.180672 7.219098 5.891789 5.526554 4.579674 7.128045 6.182671 6.395648 3.245308 2.175866 2.826037 1.108276 9.641241 7.650571 11.122564 6.658644 5.398446 4.884133 7.236244 7.308609 8.035419 6.307871 5.605499 7.215280 3.444208 2.624608 3.186381 3.839005 0.000000 7.254811 6.943417 8.866027 7.571822 6.991469 5.100149 5.077235 4.113153 6.418673 4.996851 6.259140 2.632160 2.187497 3.516035 1.103564 9.700634 8.162517 11.112529 7.265564 4.852811 4.723874 6.788975 6.488250 7.246532 4.977920 4.341210 6.021285 2.315182 3.821559 3.838880 4.373896 1.790681 0.000000 8.121767 7.273337 9.685789 8.221740 8.161721 5.760348 5.869286 4.568524 6.820045 5.957401 6.873068 3.242880 2.177800 2.833148 1.108315 10.296821 8.922151 11.768990 8.104168 5.939452 4.802897 7.008799 6.729001 7.799327 5.772814 5.565957 7.052288 3.447150 3.173273 2.651433 3.854793 1.775828 1.790421 0.000000 2.957510 3.523925 2.131764 2.645561 4.346191 6.337881 5.197537 6.333210 6.268303 7.485107 3.784255 7.453670 8.078372 7.842153 9.389458 1.106023 3.507410 2.196555 4.938129 5.552248 6.080062 5.620238 7.305324 6.176477 8.420578 7.730006 7.436729 8.012889 7.874065 8.770777 6.993302 9.451171 9.711825 10.227781 0.000000 3.133348 2.657967 2.127456 3.580612 4.571469 5.307516 4.538844 5.600142 4.898218 6.479635 3.177594 6.928964 7.714280 7.544401 9.131554 1.105745 4.808487 2.196448 6.045115 5.123040 5.312646 4.233783 5.887817 4.686778 7.322116 6.949201 6.342973 7.484969 7.826230 8.379304 6.608102 9.401020 9.415977 9.884683 1.797602 0.000000 3.621004 5.186585 4.227424 2.054844 4.265861 7.428193 5.894215 6.865552 8.008256 8.412705 4.909896 7.381045 7.630505 7.420230 8.555174 4.355402 1.103425 5.337044 2.196783 5.806601 6.785776 7.510452 9.024454 8.211586 9.389682 8.212206 8.640533 7.864352 6.996005 8.452793 6.940427 8.217006 8.898037 9.500182 3.491761 5.024387 0.000000 2.852186 5.236656 3.374964 2.142248 2.978939 6.991072 5.458747 6.724855 7.658667 7.730206 4.634059 7.263066 7.782818 7.906485 8.670468 4.036070 1.106941 4.842376 2.188828 5.136224 6.896155 7.367393 8.729106 7.676207 8.788743 7.462815 7.783382 7.525591 7.638645 8.996481 7.470514 8.443785 8.796941 9.699695 3.551959 4.875966 1.801332 0.000000 4.261700 5.470015 2.666937 4.563966 5.080211 7.704647 6.707069 8.092474 7.542199 8.549587 5.488401 9.245369 10.081176 10.073451 11.343043 2.176800 4.960454 1.103293 6.407038 6.857925 8.041500 7.111242 8.591480 7.090257 9.538776 8.803766 8.182850 9.595960 10.174286 11.028513 9.261029 11.460760 11.488347 12.242142 2.537986 3.110036 5.069490 4.409876 0.000000 4.376221 4.957548 2.653152 5.155489 5.261066 6.879249 6.205579 7.529987 6.449631 7.679731 5.085527 8.823659 9.788411 9.842180 11.125807 2.175326 5.942367 1.103303 7.284036 6.507382 7.477929 6.078264 7.425771 5.839183 8.580970 8.119800 7.197719 9.153942 10.135360 10.719681 8.973797 11.414111 11.233362 11.953405 3.109026 2.542658 6.217517 5.520205 1.789095 0.000000 4.944384 5.187440 3.392689 5.130471 6.117096 7.739464 6.942441 8.115575 7.266521 8.772671 5.605057 9.410622 10.187348 9.982435 11.569379 2.168689 5.858176 1.106312 7.335262 7.359901 7.851675 6.651247 8.223474 6.855483 9.650122 9.211591 8.459648 9.909502 10.159414 10.830461 9.046053 11.758170 11.833030 12.361839 2.551775 2.543332 5.809666 5.597030 1.795268 1.793489 0.000000 3.924505 5.267976 5.334436 2.717207 4.095897 6.619474 5.099275 5.722046 7.584216 7.438611 4.687413 5.752371 5.767620 5.727204 6.403918 5.870918 2.178981 7.139562 1.103879 4.814323 5.815966 7.268072 8.471930 8.024051 8.315451 7.001187 7.917544 6.158523 5.151669 6.776961 5.584621 5.912115 6.728332 7.378184 5.245109 6.258222 2.548698 3.104281 7.043650 7.818918 7.754925 0.000000 3.259497 5.353920 4.700881 2.802654 2.766202 6.177865 4.642996 5.609050 7.260940 6.711050 4.441056 5.660971 6.026289 6.397126 6.614926 5.645585 2.176863 6.777283 1.103069 4.038209 5.996578 7.163652 8.205049 7.518153 7.685181 6.161443 7.021553 5.781459 6.044533 7.495347 6.281141 6.278267 6.653167 7.689526 5.287891 6.154610 3.107027 2.513704 6.577002 7.280352 7.594480 1.798226 0.000000 4.495852 6.496503 5.631459 3.449698 4.274601 7.809518 6.245089 7.130870 8.791026 8.455852 5.804197 7.175322 7.327138 7.448200 7.845700 6.295820 2.173235 7.298705 1.106785 5.762007 7.351213 8.550982 9.751316 9.061306 9.419495 7.935858 8.771179 7.400097 6.885897 8.509953 7.326066 7.322760 8.007423 8.872286 5.676760 6.942780 2.535868 2.548553 6.932787 7.991285 7.981761 1.791975 1.793402 0.000000 0.4239595 0.1909742 0.1561279 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= 239 240 241 241 241 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 69851 LenC2= 12359 LenP2D= 37336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.69D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1188.66659505849 -1188.86628182952 -0.199686771037 -1188.99683352343 -0.130551693908 -1186.68320836725 2.313625156184 -1189.12994759784 -2.446739230592 -1189.20116665671 -0.071219058874 -1189.29879248585 -0.097625829138 -1189.34331572005 -0.044523234199 -1189.34652435149 -0.003208631438 -1189.34675580365 -0.000231452165 -1189.34677099451 -0.000015190853 -1189.34712820545 -0.000357210947 -1189.34712715042 0.000001055034 -1189.34712920087 -0.000002050454 -1189.34712940694 -0.000000206065 -1189.34712947300 -0.000000066063 -1189.34712947921 -0.000000006205 -1189.34712947984 -0.000000000639 -1189.34712947988 -0.000000000033 -1189.34712947994 -0.000000000064 -1189.34712948 20 1.185603836440e+03 -6.245757995015e+03 2.143365302444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.52191120e-01 6.30672718e-02 1.07780814e+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 43 44 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037517893 -0.067062699 0.036029126 -0.010719693 -0.073443201 -0.022793893 0.020580998 -0.013324438 -0.015127909 -0.005017712 -0.001408186 0.024957657 -0.002127744 0.105450298 -0.065920506 0.001274121 0.005737252 -0.005252530 -0.003992437 -0.004869053 0.007721246 0.000323199 -0.010646318 -0.001829810 0.009440774 0.004520232 -0.008418531 -0.001137271 0.004325641 0.006122143 0.005576273 0.055112590 0.016434772 0.014600391 -0.001359019 0.006465255 -0.012912869 0.001987991 0.005593450 0.003402349 0.003571086 -0.010759635 -0.003365312 -0.002160290 0.007519656 0.009070983 -0.019102833 -0.006823087 0.010049071 0.000215444 0.024478617 0.006049016 -0.004346876 -0.001426394 -0.001503459 0.012327728 -0.007312959 -0.000296649 0.003324891 -0.004508132 0.005409567 0.004308930 -0.002654338 0.000967245 -0.006623673 -0.001339721 -0.006661807 0.001848081 -0.001960262 0.000017269 -0.000486141 0.001194807 -0.004227901 0.001749581 -0.004177953 -0.001295454 -0.001070143 0.004319152 0.003975075 0.002391381 -0.001304770 -0.003563007 -0.001204191 0.008089322 -0.002421181 -0.004596647 -0.003533031 -0.005296515 0.002165056 0.001529918 0.002494256 0.000071457 -0.002140681 -0.005407817 -0.002490104 -0.002149389 0.003147683 -0.001298876 0.003717335 -0.003983052 0.005320453 -0.000494111 -0.001346719 -0.000811542 0.000345738 0.005297322 0.000714845 0.005455190 0.005979266 0.006276481 -0.002843572 0.001598880 0.001435855 -0.000333917 0.002330477 0.003057452 0.003867261 -0.002642155 -0.000911335 -0.002124082 0.000848194 -0.006361086 0.002597162 -0.003267420 -0.001727698 0.004266867 0.001154680 -0.002992804 -0.000218386 0.005116978 0.002384428 0.004742927 0.105450298 0.016752719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1189.39367059464 -1189.39368045938 -0.000009864734 -1189.39368030446 0.000000154914 -1189.39368049396 -0.000000189503 -1189.39368050002 -0.000000006052 -1189.39368050295 -0.000000002934 -1189.39368050318 -0.000000000229 -1189.39368050322 -0.000000000038 -1189.39368050320 0.000000000020 -1189.39368050 9 1.184060670444e+03 -6.124912864602e+03 2.084094775905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.472750 -18.782807 -18.778581 -18.775243 -18.732919 -10.008697 -9.950852 -9.947911 -9.943907 -9.933701 -9.930754 -9.922038 -9.905204 -9.900037 -9.896172 -9.895683 -9.892332 -9.884676 -9.882653 -6.444280 -4.661335 -4.660711 -4.658668 -0.976771 -0.943924 -0.909591 -0.863386 -0.816285 -0.740416 -0.688220 -0.679957 -0.676238 -0.653517 -0.634169 -0.630747 -0.611475 -0.576097 -0.554765 -0.526858 -0.511713 -0.488871 -0.466456 -0.448923 -0.446634 -0.429300 -0.417258 -0.413774 -0.404871 -0.401847 -0.392880 -0.390130 -0.382998 -0.377042 -0.364400 -0.361017 -0.354904 -0.352207 -0.350152 -0.345740 -0.342670 -0.336377 -0.333796 -0.332068 -0.328810 -0.320403 -0.317053 -0.316067 -0.298580 -0.293266 -0.289415 -0.281354 -0.266587 -0.258216 -0.241306 -0.230030 -0.226105 -0.209418 -0.199876 -0.100850 -0.035364 -0.018965 0.029464 0.040460 0.053997 0.074884 0.080463 0.081895 0.092149 0.095469 0.095908 0.102005 0.107526 0.111661 0.117406 0.120578 0.121867 0.125910 0.132706 0.135363 0.138742 0.142468 0.155226 0.165125 0.167127 0.170369 0.172821 0.175241 0.177154 0.182284 0.184774 0.187825 0.193177 0.195885 0.198041 0.200109 0.203130 0.206598 0.209440 0.213570 0.223683 0.232737 0.238718 0.241347 0.245211 0.257764 0.268219 0.272918 0.277209 0.281643 0.286409 0.289413 0.291565 0.300879 0.307758 0.319092 0.321095 0.325581 0.330895 0.336824 0.345150 0.351667 0.358937 0.362265 0.367811 0.373622 0.382261 0.402317 0.411507 0.417602 0.424322 0.429060 0.439568 0.451408 0.459044 0.471881 0.479779 0.494380 0.496202 0.513449 0.524749 0.525910 0.545140 0.562973 0.581991 0.597523 0.607350 0.627052 0.639291 0.655699 0.664726 0.684219 0.732879 0.747554 0.772316 0.774833 0.783809 0.814341 0.829127 0.834159 0.848049 0.864058 0.869471 0.873157 0.893425 0.900746 0.913693 0.929473 0.941498 0.969075 0.970484 0.986450 0.994915 1.010800 1.025161 1.032510 1.045898 1.053755 1.054731 1.069769 1.080185 1.084331 1.087588 1.094401 1.095843 1.105054 1.115289 1.125648 1.140897 1.153099 1.161804 1.177145 1.190294 1.195084 1.225922 1.255287 1.283306 1.285180 1.315858 1.339066 1.370976 1.423842 1.523313 1.574193 1.681999 1.734257 4.680655 4.744796 4.793379 6.297079 22.367815 22.445484 22.474271 22.503215 22.527696 22.595055 22.622843 22.624691 22.629327 22.633980 22.647380 22.662150 22.667060 22.761018 41.453719 41.493456 41.526516 41.554856 166.671108 106.132479 29.116571 29.118232 29.118058 29.119148 15.954920 15.960885 15.958961 15.960208 15.955965 15.954273 15.957532 15.954985 15.956290 15.955958 15.956249 15.956053 15.956637 15.956825 15.605865 14.672308 14.669498 14.674362 2.640095 2.518241 2.652733 2.811980 1.460015 1.464493 1.598915 1.455240 1.558470 1.557409 1.345114 1.362391 1.612798 1.721960 1.542302 1.628736 1.535446 1.217185 1.618200 1.591286 1.291165 1.219014 1.216873 1.112459 1.507111 1.272773 1.212385 1.114389 1.211046 1.453825 1.511439 1.180930 1.554404 1.329029 1.426976 1.008210 1.172310 1.183789 1.191843 1.602950 1.243982 1.253423 1.257335 1.343906 1.347854 1.581069 1.571631 2.022227 2.041917 1.615680 2.238495 2.175887 2.290849 1.792916 1.964978 2.020314 3.051158 1.732519 2.377476 2.489214 2.204085 1.166436 1.076607 1.419462 1.882998 1.211267 1.199358 1.270674 1.197537 1.486449 1.220233 1.181328 1.028769 1.276275 1.439894 1.037110 1.174773 1.192917 1.008686 1.110478 1.118134 1.043386 1.191351 1.117795 1.060303 1.071876 1.173488 1.106663 1.188533 1.200496 1.279585 1.084306 1.191847 1.318321 1.514327 1.434235 1.464648 1.286540 1.771114 1.292240 1.365278 1.237616 1.483685 1.343283 1.513143 1.474914 1.586753 1.299019 1.451573 1.287077 1.437584 1.769590 1.691853 1.412146 1.456479 1.709063 1.483895 1.838721 2.165998 2.078395 2.257415 2.095843 2.325696 2.586425 1.954863 2.210132 1.835133 1.958646 2.085269 2.523851 2.409923 2.266732 2.051242 2.252360 2.426265 1.958176 2.270254 2.361048 2.071170 2.471149 2.058181 2.222712 2.193326 2.317401 2.317837 2.056001 2.376232 2.294127 2.559364 2.464104 2.434405 2.621698 2.759862 2.710562 2.663127 2.791652 2.711215 2.848079 2.911821 2.981267 2.992109 2.782140 2.979229 3.014930 3.098182 3.052741 2.869622 2.884573 3.012520 2.839009 2.773554 2.812539 2.854444 2.920927 2.723914 2.727888 2.596205 2.631988 2.674224 2.626709 2.704872 2.640983 2.690536 2.670235 2.765946 2.740139 2.661728 2.716430 2.771957 2.772246 2.723611 2.857397 2.674222 2.767142 2.627514 2.915927 2.879636 2.851104 4.760627 4.975174 5.165865 5.291705 11.483506 11.455575 11.515547 25.489129 57.418228 57.408002 57.405533 57.406142 57.412844 57.392014 57.380972 57.394461 57.383409 57.391001 57.395972 57.389100 57.380495 57.396546 105.851391 105.848926 105.845974 105.842062 431.485564 1.184060670444D+03 PT13605.800S 2018-04-19T20:22:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 P O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.268898 -0.112063 -0.506215 -0.532459 -0.626328 0.349292 -0.265894 -0.266058 -0.776604 -0.764669 -0.190649 -0.382585 0.439825 -0.827085 -0.827354 -0.232322 -0.249911 -0.684782 -0.675739 0.278777 0.262944 0.218051 0.214841 0.280955 0.214881 0.229735 0.236336 0.233012 0.234974 0.225521 0.245983 0.223676 0.233555 0.226478 0.224489 0.255293 0.220135 0.218053 0.220432 0.239707 0.208845 0.223594 0.276694 0.215745 0.00000 -10.00870 -9.95085 -9.94791 -9.94391 -9.93370 -9.93075 -9.92204 -9.90520 -9.90004 -9.89617 -9.89568 -9.89233 -9.88468 -9.88265 -6.44428 -4.66134 -4.66071 -4.65867 -0.97677 -0.94392 -0.90959 -0.86339 -0.81628 -0.74042 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0.82643 -0.01631 -0.06833 -0.18952 -0.13791 0.17732 -0.07772 0.68329 -0.35697 -0.33756 -1.98125 -0.00271 0.22242 -0.23708 -0.13076 -0.14340 -0.16412 0.10618 -0.17837 0.05653 0.04266 -0.00964 -0.05528 0.09138 -0.00491 0.05964 0.21362 -0.29499 -0.00603 0.20158 0.16885 0.06039 -0.05669 0.12304 0.04241 0.13150 -0.14429 0.01220 0.01102 -0.09515 -0.03103 -0.01244 -0.00290 -0.13077 0.00178 0.01996 0.00826 0.00315 0.00047 -0.00287 0.00183 -0.01691 0.00389 0.00671 0.00204 -0.02768 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74235 1.22714 0.95618 1.02458 1.04157 0.37624 1.82938 1.83058 1.82772 0.16533 0.16451 0.16612 0.55883 0.57518 0.53073 0.35471 0.09376 0.32092 1.13256 0.85910 0.97830 0.87611 1.25835 1.06612 1.03540 0.41193 0.21515 0.35605 1.13249 0.85932 0.94033 0.96805 1.13486 1.03383 1.21330 0.43166 0.31944 0.46828 1.13247 0.85935 0.93996 0.95688 1.23572 1.16069 0.98840 0.48557 0.46848 0.29154 1.13272 0.85906 0.96396 1.01812 1.19542 0.94880 1.16592 0.50374 0.35149 0.48908 1.17438 0.81403 0.73971 0.44336 0.84544 0.89638 0.82289 0.09710 -0.07228 -0.06278 1.17425 0.81403 0.73141 0.58085 0.82174 0.93421 0.90123 -0.00090 0.19141 0.16256 1.17430 0.81401 0.73764 0.58493 0.79654 0.94114 0.89416 0.06562 0.15960 0.08073 1.17421 0.81429 0.72358 0.72113 0.92454 0.91673 0.88134 0.21321 0.20677 0.16920 1.17423 0.81429 0.72590 0.71299 0.92705 0.86499 0.92518 0.22563 0.14612 0.21518 1.17468 0.81377 0.77953 0.57862 0.86038 0.86336 0.73101 0.12874 0.05654 0.14754 1.17439 0.81401 0.75139 0.50235 0.84252 0.91568 0.85152 0.14634 0.14618 0.13299 1.17449 0.81403 0.75725 0.39386 0.83226 0.88099 0.82118 0.06943 -0.18239 0.07185 1.17420 0.81430 0.72356 0.73286 0.92774 0.87810 0.92389 0.22841 0.15635 0.23345 1.17422 0.81430 0.72511 0.73033 0.90377 0.90791 0.91133 0.19812 0.21126 0.21296 1.17446 0.81423 0.75003 0.60985 0.92343 0.68093 0.96322 0.09203 0.04580 0.16295 1.17447 0.81427 0.75140 0.59530 0.87988 0.94232 0.73885 0.12376 0.16671 0.05644 1.17423 0.81436 0.72704 0.67675 0.87096 0.92249 0.92182 0.13207 0.20555 0.21574 1.17424 0.81440 0.72861 0.67205 0.89806 0.91829 0.90042 0.17419 0.19824 0.17307 0.50756 0.19172 0.51343 0.22204 0.50699 0.23550 0.50834 0.27294 0.50870 0.27336 0.50755 0.26974 0.51264 0.26854 0.50876 0.25914 0.51615 0.27587 0.50636 0.26689 0.50663 0.27049 0.51352 0.24863 0.50678 0.27095 0.51155 0.25747 0.50687 0.27299 0.51341 0.26281 0.51384 0.25320 0.51542 0.26143 0.51369 0.26362 0.50876 0.26263 0.50859 0.26044 0.50702 0.28820 0.50873 0.26752 0.50656 0.23542 0.50708 0.28592 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 43 44 P O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.214164 -0.189078 -0.501562 -0.519063 -0.628306 0.301759 -0.310788 -0.248665 -0.744996 -0.731561 -0.134159 -0.277358 0.367058 -0.792855 -0.789306 -0.216934 -0.243384 -0.661016 -0.651565 0.300719 0.264525 0.257514 0.218716 0.217944 0.222713 0.218827 0.232101 0.207977 0.226752 0.222873 0.237842 0.222276 0.230984 0.220144 0.223776 0.232959 0.223153 0.222684 0.228612 0.230970 0.204784 0.223748 0.258023 0.207000 0.00000 -1.30350295e+00 -4.82858242e-01 1.25606086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3132 -1.2273 0.3193 3.5476 -112.2891 -128.9385 -111.3868 -13.1962 0.9123 -2.8631 5.2491 -11.4004 6.1513 -13.1962 0.9123 -2.8631 -35.5288 -73.8042 -91.6159 -23.0005 -61.4819 -6.0549 7.2272 -19.2737 -51.1257 1.7934 -5969.9303 -1192.5541 -2511.4653 414.7071 -90.6865 458.9178 -58.4604 54.0958 -57.4808 -1209.1929 -1357.8305 -649.7188 -6.1143 -35.8201 172.4792 0 -1189.3936805 4.987E-9 5.124E-6 3.9025454,-8.4758827,4.5733373,-9.8110764,0.6782747,-2.1286211 C01 [X(C14H25O4P1)] -1.3035029 -0.4828582 0.1256061 @ -0.000011293 0.000008931 -0.000002678 0.000001296 0.000006536 0.000002380 0.000023896 0.000006572 -0.000000382 0.000003130 0.000004942 0.000007959 0.000001734 0.000005896 -0.000003572 -0.000002787 0.000009245 0.000013862 -0.000007806 -0.000002025 -0.000005199 0.000012777 -0.000012902 -0.000003378 -0.000000746 -0.000006607 0.000000656 -0.000009625 -0.000004031 -0.000000791 -0.000009783 -0.000013908 -0.000000943 -0.000002897 0.000002126 -0.000004620 -0.000002773 -0.000000845 -0.000000868 -0.000000191 -0.000010062 0.000007232 0.000006697 -0.000000941 0.000005013 -0.000007450 -0.000008609 -0.000006068 -0.000001652 -0.000004263 -0.000010312 0.000003117 0.000005424 -0.000004390 0.000006883 0.000009944 0.000003858 -0.000000528 0.000000084 -0.000001456 -0.000004874 0.000002041 0.000003243 -0.000002527 -0.000001542 0.000001619 -0.000000442 -0.000000044 -0.000000518 -0.000000412 -0.000003560 0.000001600 -0.000005240 -0.000002421 0.000001178 -0.000001064 -0.000001273 -0.000002048 -0.000004596 -0.000003918 -0.000001738 0.000000425 -0.000002310 0.000001354 -0.000000157 -0.000000587 0.000003175 0.000002927 -0.000001768 0.000000192 0.000002305 -0.000001052 0.000005817 -0.000000588 -0.000001304 0.000004542 -0.000001168 -0.000003454 0.000001419 0.000000704 -0.000004040 0.000003761 0.000002378 0.000004580 -0.000001515 0.000001351 0.000003580 -0.000000956 0.000005304 0.000005675 0.000001122 0.000001864 0.000003346 -0.000004000 0.000000301 0.000003569 -0.000002912 -0.000001077 0.000001800 -0.000002325 0.000001384 0.000002551 -0.000001920 0.000000633 0.000001251 -0.000002635 0.000000551 0.000001521 -0.000002290 0.000000017 0.000001854 -0.000002471 263.12116099999986 AuxInfo=1/0/N:18,19,14,15,9,10,16,17,12,13,8,7,11,6,2,5,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:9.3,10.3,13.3,15.1,16.1,19.4/rA:44P4O1OOO1CCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6s7;s6;s6;s1s2s7;s8;s12;s13;s13;s3;s4;s16;s17;s7;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000299574 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H25O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.12116099999986 0 1 AuxInfo=1/0/N:18,19,14,15,9,10,16,17,12,13,8,7,11,6,2,5,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:9.3,10.3,13.3,15.1,16.1,19.4/rA:44P4O1OOO1CCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6s7;s6;s6;s1s2s7;s8;s12;s13;s13;s3;s4;s16;s17;s7;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24711.inp" -scrdir="/scratch/" chk=000299574-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 000299574 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 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| 0.000214 0.000062 0.086951 0.026000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.106867e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1667.3637207281 248 568 248 78 78 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 44 44 44 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 0 0 263.12116099999986 AuxInfo=1/0/N:18,19,14,15,9,10,16,17,12,13,8,7,11,6,2,5,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:9.3,10.3,13.3,15.1,16.1,19.4/rA:44P4O1OOO1CCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6s7;s6;s6;s1s2s7;s8;s12;s13;s13;s3;s4;s16;s17;s7;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.790481 0.000000 1.743614 3.316162 0.000000 1.749810 3.264274 2.767787 0.000000 1.596134 4.137939 2.756446 2.830634 0.000000 4.272754 3.196397 5.171121 5.412833 4.598513 0.000000 2.856588 2.445732 4.073744 3.908440 3.237535 1.580366 0.000000 4.295249 3.075406 5.526893 4.982503 4.730599 1.521052 1.598413 0.000000 4.830078 3.104091 5.282342 5.965212 5.469409 1.526665 2.674161 2.612645 0.000000 5.121952 4.624324 6.010449 6.444597 4.995387 1.528055 2.613454 2.641815 2.560053 0.000000 1.954787 1.257364 2.967275 2.862286 3.026824 2.669957 1.459570 2.619746 3.109898 3.898685 0.000000 5.179088 4.407235 6.629042 5.696865 5.297889 2.656549 2.656003 1.481899 3.926530 3.127188 3.816506 0.000000 6.013549 5.121942 7.537788 6.174476 6.218809 3.917680 3.791443 2.542988 5.020815 4.466835 4.704335 1.368613 0.000000 6.272133 4.957786 7.703475 6.104173 6.802335 4.599126 4.369686 3.111223 5.384252 5.499716 4.877841 2.558638 1.517456 0.000000 7.164245 6.585166 8.775302 7.282195 7.123659 5.143270 5.043078 3.919193 6.346506 5.352438 6.058238 2.507586 1.518993 2.557176 0.000000 2.816492 3.324652 1.497303 3.161306 4.137160 5.863061 4.881497 6.116144 5.671259 6.924563 3.529969 7.337211 8.121231 8.021585 9.463614 0.000000 2.785124 4.754701 3.656816 1.496047 3.209135 6.647608 5.084476 6.167113 7.343807 7.516300 4.240659 6.649824 7.025032 7.015585 7.926632 4.145157 0.000000 4.072316 4.738703 2.414884 4.493133 5.116964 7.058164 6.196987 7.492910 6.730975 7.990302 4.932290 8.743136 9.592559 9.530979 10.927615 1.526272 5.204744 0.000000 3.522829 5.415370 4.810724 2.494876 3.460990 6.741535 5.172474 6.064408 7.698651 7.457251 4.712587 6.199409 6.421250 6.541364 7.076412 5.498005 1.531030 6.633296 0.000000 2.803833 3.347624 4.193924 3.948366 2.620683 2.271011 1.095101 2.308927 3.558003 2.706425 2.164240 2.839442 3.990767 4.812779 5.000657 5.256974 4.868318 6.505298 4.757085 0.000000 4.519840 2.669725 5.625052 4.951270 5.271683 2.200438 2.231516 1.096967 2.700820 3.548933 2.678093 2.200155 2.786347 2.780605 4.290920 5.947129 6.238533 7.361395 6.268385 3.142792 0.000000 4.618460 2.370978 4.986533 5.519086 5.553062 2.194143 2.835903 2.759872 1.102385 3.521686 2.795718 4.195677 5.105384 5.162206 6.547044 5.113599 6.971585 6.236993 7.447918 3.876234 2.430523 0.000000 5.914137 4.053330 6.382035 6.994373 6.501884 2.162106 3.569630 3.087875 1.106296 2.826781 4.144377 4.183377 5.179741 5.542430 6.420030 6.717259 8.374647 7.744404 8.656857 4.404994 3.116875 1.791303 0.000000 4.829056 3.478156 4.977441 6.168854 5.390758 2.180062 3.131846 3.508969 1.105737 2.806018 3.410891 4.802417 5.986094 6.421020 7.270760 5.417820 7.514304 6.279822 7.994244 3.856135 3.702559 1.787560 1.788604 0.000000 6.165703 5.357823 7.032309 7.417443 6.090771 2.172178 3.519125 3.098351 2.863147 1.106463 4.790119 3.378834 4.585610 5.627615 5.354013 7.858357 8.522737 8.921540 8.416918 3.714026 3.890730 3.872016 2.683935 3.219622 0.000000 5.096519 5.062576 6.198503 6.354425 4.688089 2.205798 2.731506 2.838383 3.526438 1.103102 4.141103 2.874305 4.186677 5.414450 4.852118 7.255699 7.256702 8.361333 7.000435 2.412930 3.898227 4.376587 3.859333 3.800969 1.787547 0.000000 5.151670 4.899305 5.773542 6.664775 4.942053 2.171531 3.095246 3.531764 2.772261 1.104729 4.163410 4.173989 5.530727 6.521411 6.421124 6.744994 7.717267 7.640087 7.795529 3.108604 4.361439 3.786467 3.127871 2.562042 1.789638 1.780945 0.000000 5.478961 5.114595 6.934500 6.190609 5.286451 2.863207 2.978683 2.201813 4.284192 2.766239 4.334116 1.098954 2.113552 3.528174 2.666123 7.818077 7.028794 9.154759 6.480712 2.820948 3.141641 4.781981 4.508969 5.010399 2.996798 2.197876 3.791842 0.000000 6.391189 5.374663 7.892075 5.950100 6.896716 5.410188 4.903402 3.889561 6.262724 6.314119 5.260032 3.282263 2.165818 1.107852 2.809316 8.192735 6.677938 9.718476 6.073374 5.221467 3.587744 5.976286 6.529068 7.255201 6.547126 6.111504 7.308034 4.162220 0.000000 7.314141 5.777504 8.686385 7.157149 7.869922 5.256021 5.275368 3.864849 5.894074 6.089445 5.814678 3.278349 2.170810 1.108046 2.826612 8.935005 8.091903 10.432086 7.623626 5.772436 3.457145 5.678628 5.858341 6.977773 6.030718 6.075062 7.141833 4.168791 1.775180 0.000000 5.685736 4.037375 6.975764 5.519064 6.436797 4.152049 3.894563 2.721445 4.716274 5.295461 4.161153 2.742979 2.203709 1.101266 3.526645 7.157663 6.586988 8.656096 6.349857 4.540584 2.057361 4.321234 4.951257 5.746111 5.502565 5.387138 6.234697 3.830336 1.782325 1.788177 0.000000 7.288079 6.939754 8.964561 7.180672 7.219099 5.891789 5.526554 4.579674 7.128045 6.182672 6.395648 3.245308 2.175867 2.826037 1.108277 9.641241 7.650571 11.122565 6.658644 5.398447 4.884133 7.236245 7.308610 8.035419 6.307871 5.605500 7.215280 3.444208 2.624609 3.186381 3.839006 0.000000 7.254810 6.943417 8.866027 7.571821 6.991469 5.100149 5.077235 4.113152 6.418672 4.996851 6.259139 2.632159 2.187497 3.516035 1.103564 9.700633 8.162516 11.112529 7.265564 4.852811 4.723873 6.788975 6.488249 7.246531 4.977920 4.341210 6.021285 2.315181 3.821559 3.838879 4.373896 1.790681 0.000000 8.121768 7.273337 9.685790 8.221740 8.161721 5.760348 5.869286 4.568524 6.820045 5.957402 6.873068 3.242879 2.177800 2.833148 1.108316 10.296822 8.922151 11.768990 8.104169 5.939452 4.802897 7.008800 6.729001 7.799327 5.772813 5.565957 7.052289 3.447151 3.173273 2.651433 3.854793 1.775828 1.790421 0.000000 2.957510 3.523925 2.131764 2.645561 4.346191 6.337881 5.197536 6.333210 6.268303 7.485107 3.784254 7.453670 8.078372 7.842153 9.389457 1.106022 3.507410 2.196555 4.938128 5.552248 6.080063 5.620238 7.305324 6.176477 8.420578 7.730005 7.436728 8.012889 7.874065 8.770777 6.993303 9.451171 9.711825 10.227781 0.000000 3.133348 2.657967 2.127456 3.580612 4.571469 5.307517 4.538845 5.600142 4.898218 6.479635 3.177595 6.928964 7.714280 7.544401 9.131554 1.105745 4.808488 2.196448 6.045115 5.123040 5.312647 4.233783 5.887817 4.686779 7.322116 6.949201 6.342973 7.484969 7.826231 8.379304 6.608103 9.401021 9.415977 9.884684 1.797602 0.000000 3.621004 5.186586 4.227425 2.054844 4.265862 7.428193 5.894215 6.865553 8.008256 8.412705 4.909896 7.381046 7.630505 7.420230 8.555174 4.355402 1.103425 5.337044 2.196782 5.806601 6.785777 7.510453 9.024455 8.211586 9.389683 8.212206 8.640534 7.864352 6.996005 8.452793 6.940427 8.217007 8.898037 9.500183 3.491761 5.024387 0.000000 2.852186 5.236656 3.374964 2.142248 2.978939 6.991072 5.458747 6.724855 7.658667 7.730206 4.634059 7.263066 7.782818 7.906484 8.670467 4.036069 1.106941 4.842376 2.188827 5.136223 6.896155 7.367393 8.729106 7.676207 8.788743 7.462815 7.783382 7.525591 7.638645 8.996481 7.470515 8.443785 8.796940 9.699696 3.551959 4.875966 1.801332 0.000000 4.261699 5.470015 2.666937 4.563966 5.080210 7.704647 6.707068 8.092474 7.542198 8.549587 5.488401 9.245369 10.081175 10.073450 11.343042 2.176799 4.960454 1.103292 6.407038 6.857925 8.041501 7.111241 8.591480 7.090257 9.538776 8.803766 8.182849 9.595959 10.174286 11.028513 9.261029 11.460760 11.488346 12.242142 2.537986 3.110035 5.069490 4.409876 0.000000 4.376221 4.957548 2.653152 5.155489 5.261066 6.879249 6.205579 7.529988 6.449630 7.679731 5.085528 8.823659 9.788411 9.842179 11.125806 2.175327 5.942368 1.103303 7.284036 6.507382 7.477930 6.078263 7.425771 5.839183 8.580970 8.119799 7.197719 9.153942 10.135360 10.719681 8.973798 11.414111 11.233361 11.953405 3.109026 2.542658 6.217517 5.520206 1.789095 0.000000 4.944385 5.187440 3.392689 5.130472 6.117096 7.739464 6.942442 8.115576 7.266521 8.772670 5.605057 9.410622 10.187348 9.982436 11.569379 2.168689 5.858177 1.106312 7.335262 7.359901 7.851675 6.651248 8.223474 6.855483 9.650122 9.211591 8.459648 9.909502 10.159414 10.830461 9.046053 11.758170 11.833030 12.361839 2.551775 2.543332 5.809666 5.597030 1.795268 1.793489 0.000000 3.924505 5.267977 5.334436 2.717206 4.095897 6.619474 5.099275 5.722046 7.584216 7.438611 4.687413 5.752371 5.767620 5.727204 6.403918 5.870918 2.178980 7.139562 1.103879 4.814323 5.815966 7.268072 8.471931 8.024050 8.315451 7.001187 7.917544 6.158523 5.151670 6.776962 5.584621 5.912116 6.728332 7.378185 5.245108 6.258222 2.548698 3.104280 7.043649 7.818918 7.754924 0.000000 3.259497 5.353921 4.700881 2.802654 2.766202 6.177865 4.642996 5.609050 7.260940 6.711050 4.441056 5.660971 6.026289 6.397126 6.614925 5.645585 2.176863 6.777284 1.103069 4.038209 5.996578 7.163653 8.205050 7.518152 7.685181 6.161443 7.021553 5.781459 6.044533 7.495347 6.281141 6.278267 6.653167 7.689526 5.287891 6.154610 3.107028 2.513703 6.577002 7.280352 7.594480 1.798226 0.000000 4.495852 6.496504 5.631460 3.449698 4.274602 7.809519 6.245089 7.130871 8.791027 8.455852 5.804198 7.175323 7.327138 7.448201 7.845701 6.295820 2.173235 7.298705 1.106786 5.762008 7.351214 8.550983 9.751317 9.061306 9.419496 7.935858 8.771180 7.400097 6.885898 8.509954 7.326067 7.322760 8.007423 8.872287 5.676760 6.942780 2.535868 2.548553 6.932787 7.991285 7.981761 1.791975 1.793403 0.000000 C14H25O4P 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 0 0 263.12116099999986 AuxInfo=1/0/N:18,19,14,15,9,10,16,17,12,13,8,7,11,6,2,5,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:9.3,10.3,13.3,15.1,16.1,19.4/rA:44P4O1OOO1CCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6s7;s6;s6;s1s2s7;s8;s12;s13;s13;s3;s4;s16;s17;s7;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4239595 0.1909743 0.1561279 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= 14196 NPrTT= 69851 LenC2= 12359 LenP2D= 37336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.69D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1188.71402740193 -1188.87452947665 -0.160502074719 -1188.85554543876 0.018984037893 -1187.22008490668 1.635460532076 -1187.22005296246 0.000031944221 -1187.52434839213 -0.304295429664 -1187.55426702811 -0.029918635988 -1180.46811995637 7.086147071747 -1188.80645491291 -8.338334956541 -1189.17679490973 -0.370339996823 -1189.11479215310 0.062002756630 -1189.34574410440 -0.230951951300 -1189.38977327686 -0.044029172459 -1189.39327301290 -0.003499736043 -1189.39351888440 -0.000245871499 -1189.39357460490 -0.000055720494 -1189.39357998998 -0.000005385087 -1189.39358046559 -0.000000475608 -1189.39358049340 -0.000000027810 -1189.39358049813 -0.000000004731 -1189.39358049901 -0.000000000873 -1189.39358049909 -0.000000000081 -1189.39358049905 0.000000000040 -1189.39358050 23 1.184061117166e+03 -6.124913134973e+03 2.084094716579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410980. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.28D+02 1.06D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.80D+02 1.77D+00. 132 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 5.07D-01 8.03D-02. 132 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.01D-04 7.21D-04. 64 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 9.78D-09 9.53D-06. 6 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 6.85D-13 6.94D-08. 1 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 3.48D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 599 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.811 17.671 202.690 3.133 -3.956 165.806 389.623 40.205 322.873 6.665 -3.621 349.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3812S 2018-04-19T20:38:38.000+02:00 -76.47275 -18.78282 -18.77857 -18.77522 -18.73291 -10.00871 -9.95085 -9.94789 -9.94390 -9.93370 -9.93074 -9.92206 -9.90522 -9.90004 -9.89618 -9.89568 -9.89234 -9.88467 -9.88265 -6.44428 -4.66133 -4.66071 -4.65867 -0.97678 -0.94392 -0.90958 -0.86338 -0.81628 -0.74042 -0.68822 -0.67996 -0.67624 -0.65352 -0.63417 -0.63075 -0.61148 -0.57610 -0.55476 -0.52686 -0.51171 -0.48887 -0.46646 -0.44892 -0.44663 -0.42930 -0.41726 -0.41378 -0.40487 -0.40185 -0.39288 -0.39013 -0.38300 -0.37704 -0.36440 -0.36102 -0.35491 -0.35221 -0.35015 -0.34574 -0.34268 -0.33638 -0.33380 -0.33207 -0.32881 -0.32041 -0.31705 -0.31606 -0.29858 -0.29327 -0.28941 -0.28135 -0.26658 -0.25822 -0.24130 -0.23002 -0.22610 -0.20943 -0.19988 -0.10086 -0.03535 -0.01896 0.02948 0.04050 0.05403 0.07488 0.08046 0.08189 0.09216 0.09547 0.09591 0.10201 0.10753 0.11167 0.11741 0.12058 0.12186 0.12591 0.13271 0.13536 0.13874 0.14247 0.15523 0.16512 0.16712 0.17038 0.17282 0.17524 0.17715 0.18228 0.18478 0.18783 0.19317 0.19589 0.19804 0.20011 0.20313 0.20660 0.20944 0.21357 0.22368 0.23274 0.23871 0.24134 0.24517 0.25776 0.26822 0.27293 0.27719 0.28165 0.28640 0.28940 0.29156 0.30088 0.30776 0.31908 0.32109 0.32556 0.33088 0.33681 0.34515 0.35165 0.35894 0.36226 0.36782 0.37361 0.38224 0.40231 0.41148 0.41762 0.42428 0.42906 0.43961 0.45141 0.45906 0.47191 0.47981 0.49438 0.49621 0.51350 0.52477 0.52593 0.54515 0.56300 0.58202 0.59755 0.60742 0.62705 0.63934 0.65575 0.66476 0.68425 0.73290 0.74755 0.77230 0.77484 0.78382 0.81435 0.82912 0.83414 0.84802 0.86404 0.86945 0.87316 0.89343 0.90074 0.91367 0.92948 0.94150 0.96907 0.97050 0.98647 0.99492 1.01081 1.02517 1.03252 1.04590 1.05376 1.05474 1.06977 1.08018 1.08433 1.08758 1.09439 1.09585 1.10505 1.11529 1.12564 1.14090 1.15311 1.16181 1.17714 1.19029 1.19507 1.22591 1.25529 1.28332 1.28520 1.31583 1.33909 1.37099 1.42382 1.52334 1.57422 1.68197 1.73430 4.68068 4.74477 4.79341 6.29710 22.36781 22.44547 22.47428 22.50322 22.52770 22.59505 22.62285 22.62469 22.62933 22.63398 22.64738 22.66215 22.66707 22.76100 41.45374 41.49347 41.52651 41.55486 166.67111 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 43 44 P O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.214907 -0.189032 -0.501667 -0.519172 -0.628429 0.302302 -0.310434 -0.248862 -0.745181 -0.731706 -0.134599 -0.277598 0.367103 -0.792883 -0.789275 -0.216952 -0.243486 -0.661017 -0.651632 0.300591 0.264546 0.257500 0.218714 0.217944 0.222703 0.218810 0.232109 0.208026 0.226786 0.222896 0.237852 0.222260 0.230986 0.220129 0.223760 0.232950 0.223168 0.222688 0.228608 0.230966 0.204784 0.223772 0.258038 0.207028 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 P O O O O C C C C C C C C C C C C C C 1.214907 -0.189032 -0.501667 -0.519172 -0.628429 0.302302 -0.009843 0.015684 -0.051023 -0.058084 -0.134599 -0.069572 0.367103 -0.105349 -0.115899 0.239758 0.202371 0.003341 0.037206 0.00000 1.17803167e+00 1.16356913e-01 -7.39574709e-01 2.57811239e+02 1.76712220e+01 2.02690097e+02 3.13319634e+00 -3.95636132e+00 1.65805801e+02 -11.4537 -6.2174 -0.0011 -0.0006 0.0008 1.0739 6.6934 16.4399 23.5230 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.9882 16.3775 23.4085 27.3161 40.8424 57.9810 62.2806 67.7456 91.0491 93.0719 110.6233 117.6838 132.8535 142.7529 162.2085 171.9849 178.9448 193.6832 197.9825 225.7114 233.4131 252.1216 257.0660 259.0083 278.5945 285.4596 335.6024 338.4730 355.4581 366.4626 393.9919 413.7852 431.7697 460.4848 483.9690 495.8850 504.2922 585.8028 598.6291 634.4579 684.7513 757.5952 792.5566 802.5699 805.0270 819.0905 839.8284 855.7796 861.5004 868.8621 948.1310 952.5558 973.2593 987.5758 995.7568 1008.8625 1013.8096 1021.9837 1027.0059 1047.4300 1072.9816 1081.8942 1091.1292 1095.0038 1102.4140 1114.7420 1132.3609 1143.5234 1162.8325 1192.4283 1239.6679 1249.0282 1268.3511 1291.8491 1327.2770 1349.9411 1351.5659 1367.1760 1387.7087 1389.8613 1391.1402 1391.1900 1399.8248 1402.4639 1415.0604 1454.0563 1456.3818 1459.6563 1461.4987 1464.7728 1466.4363 1471.4080 1472.7807 1475.2643 1478.9117 1482.1484 1486.9542 1491.1742 1492.1769 1604.4611 1676.2978 2960.3931 2969.1578 2979.7122 2983.2570 2986.4708 2990.4477 2997.2840 3001.0529 3031.7644 3037.2529 3058.6702 3065.9412 3072.5276 3073.1428 3081.9396 3082.7460 3087.9310 3089.0945 3097.9725 3100.1387 3100.5974 3107.2945 3109.9744 3116.3815 3136.3537 3.8457 3.6627 2.9069 2.9096 2.8893 3.1239 2.6489 2.6927 3.3785 1.1826 3.8735 3.4159 3.3173 2.9379 2.0865 1.8154 1.5506 2.2311 2.1737 1.3471 1.7381 1.4879 2.3277 1.8437 3.8616 4.6067 2.8933 4.4075 3.4846 2.6082 3.8461 2.4960 4.4895 2.4227 6.6148 3.3578 3.0925 4.2168 6.5111 6.5901 7.4305 6.7434 3.6001 1.1195 1.0924 3.7585 2.8597 2.3183 2.3954 3.6960 1.3848 1.3540 1.4383 1.2585 1.4046 2.9232 3.2461 1.5311 5.7759 1.6397 1.3475 1.6292 2.5153 2.1452 2.1989 1.7560 1.4258 1.5275 2.6151 1.9537 2.3648 1.1463 1.1228 1.7469 1.6891 1.2265 1.2452 1.7168 1.2258 1.2309 1.2842 1.2476 1.2945 1.2740 1.8930 1.0498 1.0405 1.0541 1.0410 1.0523 1.0761 1.0556 1.0581 1.0741 1.0494 1.1471 1.0538 1.0701 1.0731 9.2663 6.1747 1.0374 1.0391 1.0366 1.0368 1.0363 1.0369 1.0558 1.0611 1.0968 1.0962 1.1079 1.0990 1.1042 1.0984 1.0985 1.0971 1.0978 1.0986 1.0983 1.0959 1.0900 1.1023 1.1034 1.0880 1.0896 0.0000 0.0006 0.0009 0.0013 0.0028 0.0062 0.0061 0.0073 0.0165 0.0060 0.0279 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