Gaussian 09 GINC-KIMIK2033 CBGUSER 000244460 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.13549999999987 0 1 AuxInfo=1/0/N:15,18,19,11,12,16,17,10,8,9,13,14,7,5,6,3,4,1,2/E:(2,3)(6,7)(9,10)(11,12)(14,15)(16,17)(18,19)/CRV:11.3,12.3,14.1,15.1/rA:41OOOOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s1;s2s8;s7;s7;s10;s3s5s8;s4s6s9;s12;s3;s4;s16;s17;s8;s9;s10;s10;s11;s11;s11;s12;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18006.inp" -scrdir="/scratch/" chk=000244460.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 000244460 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 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 7 9 13 16 14 17 13 14 10 11 9 13 20 14 21 12 22 23 24 25 26 15 27 28 29 30 31 18 32 33 19 34 35 36 37 38 39 40 41 1.4684 1.4226 1.4677 1.4233 1.3718 1.4656 1.3706 1.4658 1.2031 1.2036 1.5216 1.5077 1.5481 1.5366 1.1153 1.5374 1.1154 1.5322 1.1172 1.1081 1.0959 1.0979 1.1071 1.5262 1.1101 1.1074 1.0957 1.0958 1.0972 1.5132 1.1045 1.1056 1.5132 1.1056 1.1045 1.097 1.0978 1.1006 1.1006 1.0978 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 14 1 1 1 2 2 10 1 1 1 9 9 13 2 2 2 8 8 14 7 7 7 12 12 22 7 7 7 24 24 25 10 10 10 15 15 27 3 3 5 4 4 6 12 12 12 29 29 30 3 3 3 18 18 32 4 4 4 19 19 34 16 16 16 36 36 37 17 17 17 39 39 40 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 8 9 16 17 2 10 11 10 11 11 9 13 20 13 20 20 8 14 21 14 21 21 12 22 23 22 23 23 24 25 26 25 26 26 15 27 28 27 28 28 5 8 8 6 9 9 29 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 110.7099 110.7421 118.4075 118.4125 104.6954 105.6768 109.6059 110.1067 106.7538 119.1193 104.6167 108.9586 105.4788 111.1559 115.3091 110.8097 104.6431 108.7519 105.5229 111.2019 115.3231 110.8639 112.4773 108.6208 109.3672 109.8202 111.0196 105.258 111.9392 111.3817 110.6289 108.5509 107.2171 106.9012 111.3469 109.2649 110.2145 109.849 109.8016 106.2319 123.2776 106.5945 130.1278 123.3427 106.6812 129.976 111.1458 111.7742 111.4837 107.5415 107.3659 107.3006 109.8461 108.3456 100.609 112.8387 113.4242 110.9871 109.855 100.6024 108.3413 113.4275 112.844 110.9792 111.4107 111.686 111.3373 107.636 107.2883 107.2504 111.3256 111.6667 111.4204 107.235 107.3138 107.6488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 8 8 8 7 7 7 9 9 9 7 7 7 16 16 13 13 13 17 17 14 14 14 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 1 1 1 13 13 13 20 20 20 1 1 9 9 20 20 2 2 8 8 21 21 7 7 7 22 22 22 23 23 23 10 10 10 27 27 27 28 28 28 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 7 7 8 8 8 7 7 7 9 9 9 13 13 16 16 16 14 14 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 2 10 11 9 13 20 1 10 11 8 14 21 5 8 18 32 33 6 9 19 34 35 12 22 23 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 2 14 21 2 14 21 2 14 21 3 5 3 5 3 5 4 6 4 6 4 6 15 27 28 15 27 28 15 27 28 29 30 31 29 30 31 29 30 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 7.8079 124.086 -106.3822 -18.0928 100.8514 -140.142 6.9939 -106.1777 123.1759 -17.5784 101.3328 -139.6778 -1.2358 178.9072 -76.9805 46.6908 163.1787 -0.6231 179.3028 -76.9234 163.2318 46.7574 175.9695 -62.2528 52.128 -71.4909 50.2868 164.6676 52.2404 174.0181 -71.6011 -79.7852 158.4764 39.7262 167.3561 45.6177 -73.1325 42.0014 -79.737 161.5127 21.5517 -95.6898 136.997 -95.8961 146.8625 19.5492 136.9189 19.6775 -107.6358 142.4469 -37.3967 -102.7786 77.3778 26.8244 -153.0192 130.9875 -49.0932 -114.3014 65.6179 15.4024 -164.6783 175.2326 53.7139 -62.6606 54.139 -67.3796 176.2459 -61.8483 176.6331 60.2585 -179.8014 60.0341 -60.0559 -58.6234 -178.7879 61.1221 57.8533 -62.3112 177.5988 -171.4116 -51.0043 68.8611 67.5845 -172.0082 -52.1428 -59.7157 60.6916 -179.443 69.1944 -50.6302 -171.0473 -179.1106 61.0648 -59.3523 -51.8139 -171.6385 67.9444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11089 LenP2D= 34729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.09D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00143 0.00287 0.00367 0.00424 0.00508 0.00591 0.00597 0.00782 0.00798 0.00924 0.01542 0.02025 0.02111 0.03503 0.03639 0.03796 0.03893 0.04656 0.04675 0.04798 0.04853 0.04878 0.05102 0.05104 0.05509 0.05518 0.05548 0.05557 0.05586 0.05628 0.05667 0.05819 0.05853 0.05867 0.05901 0.06572 0.07554 0.08158 0.08252 0.08500 0.09648 0.10800 0.11607 0.11658 0.11997 0.12354 0.13599 0.13755 0.13768 0.15094 0.15462 0.15842 0.15950 0.15978 0.16000 0.16001 0.16002 0.16006 0.16016 0.16020 0.16051 0.16167 0.16434 0.21100 0.21330 0.21450 0.21937 0.22068 0.22288 0.23349 0.24330 0.25003 0.25823 0.26466 0.26551 0.27702 0.28825 0.29158 0.29488 0.29839 0.30910 0.31037 0.31215 0.31750 0.32000 0.32264 0.32517 0.32553 0.32799 0.32846 0.32924 0.33069 0.33152 0.33190 0.33213 0.33228 0.33627 0.33718 0.33896 0.33929 0.33958 0.34022 0.34048 0.34067 0.34136 0.34167 0.34290 0.35301 0.36271 0.36603 0.39228 0.42788 0.50670 0.51093 0.89121 1.02074 RFO step: Lambda=-1.40378510D-08. 1 2 3 0.00150584 0.00000142 0.00000000 0.00000066 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.83615 2.74698 2.83561 2.74396 2.63396 2.83409 2.63466 2.83374 2.36079 2.35988 2.90284 2.88720 2.97284 2.90584 2.08275 2.90720 2.08332 2.92023 2.08706 2.09362 2.08601 2.08450 2.08065 2.91725 2.09182 2.09330 2.08924 2.09152 2.08971 2.89242 2.08648 2.08111 2.89261 2.08112 2.08645 2.08953 2.08555 2.08419 2.08431 2.08554 2.08956 1.92148 1.92158 2.03494 2.03526 1.82709 1.86244 1.93199 1.93853 1.87348 2.02114 1.82085 1.96886 1.88956 1.93442 1.95938 1.89095 1.82173 1.97347 1.88789 1.93708 1.95589 1.88802 1.98924 1.87861 1.87641 1.91295 1.92229 1.88079 1.91931 1.91903 1.91514 1.89774 1.90694 1.90548 1.94741 1.89935 1.92481 1.91441 1.90921 1.86688 2.16838 1.89922 2.21548 2.16833 1.89565 2.21914 1.94314 1.94006 1.93361 1.88160 1.88362 1.87926 1.93168 1.88986 1.80418 1.94687 1.95970 1.92545 1.93244 1.80437 1.88951 1.95934 1.94656 1.92555 1.91289 1.93593 1.93628 1.88801 1.88557 1.90383 1.93684 1.93619 1.91258 1.90369 1.88537 1.88781 0.14739 2.20374 -1.86613 -0.36410 1.73679 -2.45396 0.15527 -1.84841 2.20920 -0.36941 1.73780 -2.45489 -0.05125 3.07544 -1.46725 0.67172 2.71426 -0.04972 3.08020 -1.47387 2.70758 0.66498 -3.13627 -1.01078 1.01111 -1.15473 0.97076 2.99265 0.98779 3.11327 -1.14801 -1.23435 2.95972 0.86367 3.06449 0.97537 -1.12067 0.88802 -1.20109 2.98605 0.44511 -1.68620 2.48404 -1.67871 2.47316 0.36022 2.48723 0.35592 -1.75702 2.49682 -0.66019 -1.75188 1.37430 0.40519 -2.75181 2.57694 -0.57676 -1.66592 1.46357 0.48652 -2.66718 3.04756 0.93274 -1.11002 0.94115 -1.17367 3.06675 -1.12521 3.04316 1.00039 3.13280 1.03470 -1.05408 -1.04435 3.14073 1.05195 0.99821 -1.09990 3.09451 -3.04717 -0.96359 1.15525 1.13064 -3.06897 -0.95013 -1.04095 1.04262 -3.12172 1.15283 -0.96640 -3.04969 -3.12365 1.04031 -1.04297 -0.95243 -3.07166 1.12824 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00028 0.00026 0.00025 0.00029 0.00029 0.00029 0.00030 0.00030 0.00030 0.00031 0.00031 0.00031 -0.00015 -0.00014 -0.00014 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 -0.00012 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 0.00008 -0.00008 0.00002 -0.00010 0.00005 -0.00009 0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00007 -0.00002 0.00006 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 0.00002 0.00000 0.00006 0.00007 0.00008 -0.00004 -0.00007 -0.00002 0.00004 0.00002 0.00001 -0.00019 -0.00001 0.00012 0.00005 0.00001 0.00009 -0.00007 -0.00006 -0.00006 0.00003 0.00007 0.00012 0.00000 0.00001 -0.00007 -0.00003 -0.00003 -0.00002 0.00010 0.00000 0.00002 -0.00002 -0.00008 -0.00004 0.00000 0.00002 0.00008 -0.00005 0.00000 0.00004 0.00012 -0.00015 0.00007 0.00000 -0.00007 -0.00001 -0.00005 0.00005 0.00002 -0.00004 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 0.00006 0.00003 -0.00003 0.00001 -0.00002 -0.00004 -0.00002 0.00002 0.00008 -0.00006 -0.00005 0.00002 -0.00019 -0.00019 -0.00024 0.00035 0.00041 0.00030 -0.00007 -0.00005 -0.00009 0.00026 0.00021 0.00021 0.00039 0.00029 0.00038 0.00038 0.00036 0.00006 0.00000 -0.00015 -0.00016 -0.00016 -0.00003 -0.00005 -0.00008 0.00002 0.00001 -0.00002 0.00007 0.00006 0.00002 0.00034 0.00026 0.00030 0.00026 0.00018 0.00022 0.00024 0.00017 0.00021 -0.00037 -0.00031 -0.00038 -0.00022 -0.00016 -0.00022 -0.00035 -0.00029 -0.00035 -0.00206 -0.00215 -0.00208 -0.00217 -0.00193 -0.00203 -0.00019 -0.00025 -0.00017 -0.00023 -0.00013 -0.00018 0.00075 0.00068 0.00066 0.00072 0.00065 0.00064 0.00082 0.00075 0.00074 0.00046 0.00047 0.00044 0.00048 0.00050 0.00046 0.00050 0.00051 0.00048 -0.00024 -0.00017 -0.00023 -0.00023 -0.00016 -0.00022 -0.00025 -0.00018 -0.00024 -0.00012 -0.00005 -0.00014 -0.00012 -0.00005 -0.00014 -0.00009 -0.00002 -0.00011 2.83611 2.74706 2.83553 2.74397 2.63386 2.83414 2.63458 2.83377 2.36082 2.35988 2.90281 2.88718 2.97285 2.90590 2.08272 2.90726 2.08331 2.92026 2.08706 2.09362 2.08603 2.08449 2.08067 2.91724 2.09181 2.09330 2.08925 2.09152 2.08972 2.89240 2.08649 2.08110 2.89259 2.08111 2.08645 2.08953 2.08556 2.08421 2.08434 2.08555 2.08956 1.92150 1.92158 2.03499 2.03533 1.82717 1.86240 1.93192 1.93851 1.87352 2.02115 1.82087 1.96867 1.88955 1.93455 1.95943 1.89096 1.82182 1.97340 1.88783 1.93702 1.95592 1.88808 1.98935 1.87861 1.87642 1.91287 1.92226 1.88076 1.91929 1.91913 1.91514 1.89776 1.90692 1.90539 1.94737 1.89935 1.92482 1.91448 1.90916 1.86688 2.16841 1.89934 2.21533 2.16840 1.89565 2.21907 1.94313 1.94001 1.93366 1.88162 1.88358 1.87929 1.93168 1.88984 1.80415 1.94688 1.95973 1.92544 1.93240 1.80437 1.88950 1.95937 1.94657 1.92556 1.91295 1.93596 1.93626 1.88802 1.88554 1.90378 1.93682 1.93621 1.91266 1.90363 1.88532 1.88782 0.14720 2.20354 -1.86638 -0.36375 1.73720 -2.45367 0.15520 -1.84847 2.20911 -0.36915 1.73801 -2.45468 -0.05086 3.07573 -1.46687 0.67210 2.71462 -0.04967 3.08020 -1.47402 2.70742 0.66482 -3.13631 -1.01083 1.01103 -1.15471 0.97077 2.99263 0.98786 3.11333 -1.14799 -1.23402 2.95998 0.86397 3.06475 0.97556 -1.12045 0.88827 -1.20092 2.98626 0.44473 -1.68652 2.48367 -1.67893 2.47301 0.36001 2.48688 0.35563 -1.75737 2.49476 -0.66234 -1.75396 1.37213 0.40326 -2.75384 2.57675 -0.57701 -1.66609 1.46334 0.48639 -2.66736 3.04830 0.93342 -1.10936 0.94187 -1.17302 3.06739 -1.12439 3.04391 1.00113 3.13325 1.03516 -1.05364 -1.04387 3.14122 1.05242 0.99871 -1.09938 3.09499 -3.04740 -0.96376 1.15502 1.13041 -3.06913 -0.95035 -1.04120 1.04244 -3.12196 1.15271 -0.96645 -3.04982 -3.12377 1.04026 -1.04311 -0.95252 -3.07168 1.12813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.006479 0.001506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.699202e-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 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 7 9 13 16 14 17 13 14 10 11 9 13 20 14 21 12 22 23 24 25 26 15 27 28 29 30 31 18 32 33 19 34 35 36 37 38 39 40 41 1.5008 1.4536 1.5005 1.452 1.3938 1.4997 1.3942 1.4995 1.2493 1.2488 1.5361 1.5278 1.5732 1.5377 1.1021 1.5384 1.1024 1.5453 1.1044 1.1079 1.1039 1.1031 1.101 1.5437 1.1069 1.1077 1.1056 1.1068 1.1058 1.5306 1.1041 1.1013 1.5307 1.1013 1.1041 1.1057 1.1036 1.1029 1.103 1.1036 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 14 1 1 1 2 2 10 1 1 1 9 9 13 2 2 2 8 8 14 7 7 7 12 12 22 7 7 7 24 24 25 10 10 10 15 15 27 3 3 5 4 4 6 12 12 12 29 29 30 3 3 3 18 18 32 4 4 4 19 19 34 16 16 16 36 36 37 17 17 17 39 39 40 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 8 9 16 17 2 10 11 10 11 11 9 13 20 13 20 20 8 14 21 14 21 21 12 22 23 22 23 23 24 25 26 25 26 26 15 27 28 27 28 28 5 8 8 6 9 9 29 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 110.0928 110.0987 116.5934 116.6116 104.6847 106.7098 110.6948 111.0696 107.3425 115.8027 104.3272 112.8074 108.2636 110.8342 112.2643 108.3436 104.3775 113.0716 108.168 110.9866 112.0643 108.1753 113.975 107.6362 107.5103 109.6038 110.1389 107.7616 109.9683 109.9524 109.7293 108.7328 109.2598 109.1757 111.5785 108.8247 110.2832 109.6874 109.3896 106.9646 124.2388 108.8173 126.9377 124.2361 108.6128 127.1472 111.3334 111.1573 110.7878 107.808 107.9234 107.6737 110.6769 108.2808 103.3716 111.5472 112.2827 110.3202 110.7206 103.3827 108.2609 112.262 111.5298 110.3259 109.6003 110.9205 110.9409 108.1751 108.0351 109.0813 110.9726 110.9356 109.5826 109.0734 108.0239 108.1633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 8 8 8 7 7 7 9 9 9 7 7 7 16 16 13 13 13 17 17 14 14 14 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 1 1 1 13 13 13 20 20 20 1 1 9 9 20 20 2 2 8 8 21 21 7 7 7 22 22 22 23 23 23 10 10 10 27 27 27 28 28 28 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 7 7 7 8 8 8 7 7 7 9 9 9 13 13 16 16 16 14 14 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 2 10 11 9 13 20 1 10 11 8 14 21 5 8 18 32 33 6 9 19 34 35 12 22 23 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 2 14 21 2 14 21 2 14 21 3 5 3 5 3 5 4 6 4 6 4 6 15 27 28 15 27 28 15 27 28 29 30 31 29 30 31 29 30 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 8.4447 126.2648 -106.9214 -20.8614 99.511 -140.6018 8.8963 -105.9061 126.5779 -21.1659 99.5686 -140.6551 -2.9364 176.2098 -84.0672 38.4868 155.5158 -2.8488 176.4825 -84.4466 155.1327 38.1004 -179.6953 -57.9137 57.9324 -66.1612 55.6204 171.4665 56.5959 178.3775 -65.7764 -70.7233 169.5792 49.4848 175.5822 55.8847 -64.2097 50.88 -68.8175 171.0881 25.5029 -96.6124 142.3251 -96.1829 141.7018 20.6393 142.5079 20.3926 -100.6699 143.057 -37.826 -100.3753 78.7417 23.2159 -157.6672 147.6477 -33.0458 -95.4503 83.8561 27.8756 -152.818 174.6123 53.4422 -63.5997 53.9239 -67.2462 175.7119 -64.4697 174.3603 57.3184 179.4962 59.2837 -60.3945 -59.837 179.9505 60.2724 57.1932 -63.0193 177.3025 -174.5897 -55.2097 66.191 64.7807 -175.8393 -54.4385 -59.6421 59.7379 -178.8613 66.052 -55.3706 -174.7341 -178.9717 59.6056 -59.7579 -54.5704 -175.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.13549999999987 AuxInfo=1/0/N:15,18,19,11,12,16,17,10,8,9,13,14,7,5,6,3,4,1,2/E:(2,3)(6,7)(9,10)(11,12)(14,15)(16,17)(18,19)/CRV:11.3,12.3,14.1,15.1/rA:41OOOOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s1;s2s8;s7;s7;s10;s3s5s8;s4s6s9;s12;s3;s4;s16;s17;s8;s9;s10;s10;s11;s11;s11;s12;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324610 0.000000 3.472403 4.320352 0.000000 4.391443 3.400918 4.455807 0.000000 2.895874 3.516839 2.267263 5.269617 0.000000 3.446664 2.949998 5.108137 2.267317 5.520915 0.000000 1.468435 1.467671 4.505069 4.494162 3.439245 3.452929 0.000000 1.422561 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6.876970 5.834355 2.554280 3.107965 7.216918 5.597752 6.723277 1.797239 0.000000 6.725956 6.687729 6.501421 3.446225 8.093920 4.171253 7.301904 5.888992 5.540976 7.311490 8.751516 8.218025 6.900887 4.200262 8.487216 7.683068 2.168019 7.956532 1.105748 5.132908 5.803738 6.318809 7.875978 9.372078 9.245850 8.886770 7.944046 9.227092 9.295180 8.950831 7.645503 8.580554 7.613234 2.535761 2.558062 8.882853 7.196221 8.265050 1.787162 1.789264 0.000000 0.4015108 0.2661161 0.1753187 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11049 LenP2D= 34559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.44D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -958.229240899102 -958.386007350228 -0.156766451126 -958.502439100736 -0.116431750508 -957.689598816204 0.812840284531 -958.639243332374 -0.949644516169 -958.696448138813 -0.057204806439 -958.712954690331 -0.016506551518 -958.713595233062 -0.000640542731 -958.713602299678 -0.000007066616 -958.713605263243 -0.000002963564 -958.713859901094 -0.000254637852 -958.713860228372 -0.000000327277 -958.713860184752 0.000000043619 -958.713860525068 -0.000000340316 -958.713860527029 -0.000000001961 -958.713860527253 -0.000000000225 -958.713860527272 -0.000000000019 -958.713860527321 -0.000000000049 -958.713860527 18 9.553286361194e+02 -5.452988251169e+03 1.934334745835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33432368e+00 -8.32694253e-01 -8.14213331e-02 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 8 8 8 8 8 8 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 -0.011181314 0.008066860 0.017977374 -0.012767099 0.005486303 -0.019487768 0.002892464 -0.016297530 0.011720374 0.014436044 0.004565768 -0.013484075 -0.014706566 0.059599210 -0.035965379 -0.055695393 -0.015063879 0.042311748 -0.003342182 0.001269379 0.006775353 0.010842292 0.005368520 0.007672330 0.004659196 -0.013329855 -0.005080486 -0.005780399 -0.005385233 0.004601416 0.000026847 0.015475100 -0.007119993 0.000287119 0.001453342 -0.004872745 0.010197299 -0.057494995 0.033499792 0.053005502 0.019694482 -0.037714608 -0.004301821 -0.002148556 -0.001557335 0.006767141 -0.000383987 0.008312673 0.002547150 -0.005863973 -0.008703170 0.001817593 0.001914186 -0.011132222 0.000214772 -0.002472937 0.011158954 0.004566907 0.001151414 -0.011792317 -0.000034059 -0.004289628 0.011958229 0.000735268 0.007161540 -0.004390938 -0.000054399 0.003523006 -0.002473423 -0.004421558 0.001974941 0.003735499 -0.004145882 -0.002143640 -0.002001125 -0.001986098 -0.004550787 0.001249058 -0.000002626 0.000240262 0.001596036 -0.000356770 0.000525805 0.000178711 -0.005699029 -0.000202096 -0.003890215 -0.001426686 0.003849770 0.005763907 0.002266706 -0.005297599 0.001241027 0.002537909 0.000894476 -0.000958340 0.003737740 0.005794673 -0.003758893 -0.002995866 -0.006007109 0.004035197 0.000443429 -0.002707508 0.000885689 0.005118887 0.002530243 0.000470815 0.001128310 -0.004841696 0.001836818 -0.001554725 0.002000542 0.000089316 -0.002457734 0.000409298 0.000154974 0.004565862 0.001257156 -0.002287577 0.000115766 -0.005725266 -0.000554678 0.059599210 0.013839967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.734675249101 -958.734697393037 -0.000022143936 -958.734697308029 0.000000085009 -958.734697510614 -0.000000202585 -958.734697548563 -0.000000037949 -958.734697563147 -0.000000014584 -958.734697563592 -0.000000000445 -958.734697563597 -0.000000000005 -958.734697563593 0.000000000004 -958.734697564 9 9.542537460929e+02 -5.409156835201e+03 1.913162498842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816380 -18.816218 -18.778324 -18.777938 -18.772956 -18.772202 -10.037244 -10.036662 -10.002615 -9.985138 -9.984710 -9.965246 -9.964812 -9.901808 -9.901493 -9.881144 -9.879411 -9.873228 -9.871549 -1.020315 -1.017257 -0.989840 -0.941908 -0.940768 -0.909544 -0.753766 -0.714089 -0.712089 -0.690449 -0.654685 -0.639640 -0.609100 -0.594312 -0.578799 -0.538454 -0.519198 -0.509884 -0.501750 -0.487773 -0.462255 -0.443686 -0.439674 -0.425090 -0.416418 -0.412776 -0.410879 -0.406062 -0.404042 -0.393199 -0.386616 -0.373278 -0.366288 -0.361342 -0.351708 -0.351243 -0.346479 -0.338279 -0.334862 -0.333211 -0.328736 -0.313792 -0.305945 -0.304878 -0.302622 -0.292068 -0.287342 -0.280007 -0.270316 -0.268057 -0.266725 -0.249656 -0.242883 -0.218531 -0.214746 -0.069210 -0.053606 0.032014 0.037643 0.055371 0.061544 0.084321 0.088043 0.093446 0.094690 0.104219 0.107661 0.111335 0.113729 0.122359 0.132065 0.134784 0.140658 0.144371 0.148077 0.152696 0.156813 0.162258 0.167823 0.172466 0.174449 0.178257 0.180423 0.187251 0.188296 0.189019 0.193365 0.196298 0.197724 0.212340 0.220030 0.222295 0.231247 0.234853 0.236958 0.248092 0.253800 0.254702 0.261951 0.268133 0.273330 0.274385 0.279391 0.286901 0.289533 0.295986 0.299853 0.300941 0.305200 0.313439 0.324147 0.330371 0.335588 0.346865 0.352993 0.368108 0.385673 0.387473 0.391928 0.401358 0.411484 0.420537 0.426438 0.430223 0.446759 0.448142 0.452900 0.469230 0.485422 0.495528 0.504403 0.520204 0.531415 0.550149 0.565121 0.585597 0.637814 0.667167 0.681090 0.685141 0.708852 0.726844 0.771824 0.776346 0.797614 0.799937 0.810320 0.821574 0.824444 0.844006 0.866992 0.879418 0.889729 0.903211 0.908514 0.919297 0.926839 0.951055 0.959585 0.969562 0.980265 1.001135 1.014459 1.026898 1.047462 1.064779 1.066708 1.071124 1.075946 1.080669 1.084265 1.087200 1.106823 1.110803 1.113631 1.117279 1.131453 1.145691 1.170591 1.192388 1.193715 1.217766 1.221467 1.262054 1.289419 1.296618 1.342697 1.367988 1.460639 1.466779 1.662814 1.677981 1.727541 1.742610 1.770499 1.834850 22.343400 22.468842 22.474337 22.477495 22.485004 22.566200 22.598998 22.604062 22.606406 22.607806 22.662355 22.667300 22.697781 41.497201 41.498747 41.534064 41.538139 41.559039 41.584271 29.115783 29.115758 29.116581 29.116501 29.116739 29.116732 15.955789 15.955870 15.961692 15.956983 15.956856 15.959670 15.959654 15.956838 15.956828 15.958732 15.955624 15.954401 15.957659 2.428955 2.494653 2.316104 2.814179 2.826807 2.773856 1.562119 1.558092 1.511548 1.499574 1.581549 1.707930 1.405029 1.642144 1.631285 1.585760 1.609150 1.710824 1.464369 1.498468 1.394602 1.560712 1.665839 1.536190 1.349622 1.583315 1.379238 1.890950 1.385762 1.286286 1.664893 1.430765 1.424896 1.408383 1.361052 1.308017 1.228596 1.267639 1.436309 1.337974 1.325825 1.307539 1.676308 1.796978 1.697026 1.589185 1.957807 1.715401 1.382294 2.211678 2.294923 2.407272 2.385156 2.412129 2.299227 2.329455 2.416233 2.234811 2.386020 1.803427 2.111259 1.428234 1.662410 1.145310 1.126689 1.190588 2.371467 1.221690 1.221204 1.430831 1.474271 1.210945 1.296848 1.337443 1.087487 1.196061 1.194366 1.115813 1.254848 1.383958 1.277940 1.375716 1.457151 1.210447 1.296512 1.291691 1.485968 1.778017 1.822664 1.708035 1.500931 1.568222 1.623793 1.641472 1.270840 1.384713 1.750556 1.628975 1.543757 1.701822 1.514545 1.376267 1.648760 1.522887 1.634637 1.567589 1.811994 1.546050 2.028313 1.838288 1.684389 1.814497 1.808646 1.739659 1.890500 2.030559 1.974771 1.980101 1.949507 2.179684 2.214301 2.123784 2.340530 2.084230 2.568889 2.146890 2.008199 2.238058 2.043171 2.897599 2.065358 1.873434 2.454394 1.929004 1.902814 1.868891 2.044890 2.196831 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 1.13242 0.85927 0.94638 0.93505 0.97987 1.28987 1.13220 0.19602 0.43154 0.36343 1.13242 0.85928 0.94622 0.93273 1.09027 1.18100 1.13211 0.29281 0.34533 0.35608 1.13243 0.85925 0.95327 0.89534 0.97712 1.19933 1.23276 0.15014 0.40986 0.45433 1.13242 0.85926 0.95280 0.89548 1.15661 1.01681 1.23647 0.34415 0.21139 0.45930 1.13254 0.85914 0.97736 0.85505 1.30159 1.05139 1.02287 0.44370 0.23786 0.34476 1.13254 0.85913 0.97749 0.85546 1.08839 1.26596 1.02100 0.27038 0.40414 0.35089 1.17477 0.81364 0.77416 0.47067 0.82790 0.88031 0.68066 -0.02288 0.02663 0.02433 1.17442 0.81388 0.74366 0.62201 0.79424 0.86658 0.90147 0.05428 0.10777 0.13984 1.17442 0.81388 0.74394 0.61820 0.81123 0.84523 0.90616 0.08293 0.06803 0.13949 1.17427 0.81413 0.72607 0.63408 0.85200 0.93553 0.88834 0.02189 0.19903 0.14173 1.17419 0.81425 0.72563 0.71489 0.95507 0.85889 0.92203 0.24832 0.13493 0.20958 1.17429 0.81430 0.72383 0.61174 0.85743 0.90902 0.89105 0.06858 0.16219 0.15507 1.17466 0.81384 0.81034 0.24171 0.83599 0.85185 0.74469 0.02509 0.08611 0.14869 1.17466 0.81383 0.81012 0.24331 0.79990 0.89262 0.73958 0.07162 0.03922 0.15463 1.17426 0.81436 0.72446 0.69081 0.88553 0.90665 0.90790 0.17061 0.21459 0.21097 1.17445 0.81420 0.75187 0.60699 0.75058 0.90311 0.91814 0.08863 0.14904 0.10378 1.17445 0.81420 0.75189 0.60672 0.98806 0.66605 0.91762 0.17357 0.06621 0.10100 1.17422 0.81441 0.72759 0.67658 0.92562 0.93085 0.86349 0.21630 0.21714 0.12016 1.17422 0.81441 0.72760 0.67661 0.93267 0.92620 0.86100 0.21989 0.21718 0.11642 0.51060 0.22104 0.51045 0.22203 0.50786 0.24020 0.51060 0.28216 0.50839 0.27757 0.50812 0.26259 0.50409 0.21376 0.51233 0.26096 0.51604 0.28230 0.51139 0.27495 0.51107 0.28193 0.51042 0.26798 0.51000 0.25176 0.51575 0.25722 0.51576 0.25722 0.51003 0.25195 0.50664 0.27214 0.50826 0.26183 0.50838 0.24132 0.50835 0.24147 0.50827 0.26174 0.50663 0.27206 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 O O O O O O 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 -0.266048 -0.268242 -0.263814 -0.264693 -0.226247 -0.225381 0.349783 -0.218150 -0.203511 -0.387073 -0.757791 -0.367482 0.267034 0.260514 -0.700147 -0.260782 -0.259755 -0.666364 -0.666212 0.268352 0.267522 0.251941 0.207232 0.214040 0.229285 0.282148 0.226710 0.201659 0.213656 0.206993 0.221600 0.238240 0.227024 0.227014 0.238023 0.221222 0.229904 0.250301 0.250186 0.229999 0.221311 0.00000 1.45704750e+00 -8.71863935e-01 -2.30381778e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7034 -2.2161 -0.0059 4.3158 -99.1146 -106.3777 -116.7722 -4.2843 -0.0930 0.0177 8.3069 1.0438 -9.3507 -4.2843 -0.0930 0.0177 69.6404 -65.9638 8.4858 20.0032 47.1152 -0.3691 3.8187 0.2933 6.6025 -1.7754 -4512.5144 -2725.2794 -507.2159 78.1870 36.5755 -170.4165 120.3983 35.2329 105.5795 -1254.0602 -885.0173 -578.5445 42.8410 28.6611 -17.2025 0 -958.7346976 4.39E-9 1.2E-5 6.1759739,0.7760417,-6.9520156,-3.185278,-0.0691222,0.0131603 C01 [X(C13H22O6)] 1.4570475 -0.8718639 -0.0023038 @ -0.000012560 0.000016616 -0.000002304 -0.000022443 -0.000003240 -0.000002391 -0.000030192 0.000005257 -0.000007980 -0.000023455 0.000028482 0.000000480 -0.000013830 0.000001006 -0.000007674 -0.000009827 0.000009813 0.000002124 0.000022867 -0.000006375 0.000008508 -0.000026101 -0.000032716 0.000012305 0.000014839 0.000019603 -0.000007007 0.000017609 0.000006925 -0.000010159 -0.000009237 -0.000021354 -0.000001657 -0.000014343 -0.000010172 -0.000004462 0.000052324 0.000011841 0.000029408 0.000027916 -0.000043599 -0.000009547 0.000009387 0.000005382 0.000001322 0.000012108 0.000002169 0.000000917 0.000008883 -0.000008000 -0.000004304 0.000008628 0.000008657 0.000024133 0.000005282 -0.000012195 -0.000021671 -0.000000016 0.000004379 -0.000007143 -0.000004423 0.000004887 0.000002924 -0.000002035 -0.000006689 -0.000003010 -0.000000949 -0.000006825 0.000003374 0.000000786 0.000002280 0.000012275 0.000003259 0.000007928 0.000004616 0.000001169 0.000007145 0.000001551 0.000000674 0.000002248 -0.000002733 -0.000002137 -0.000000718 0.000001770 -0.000001603 -0.000005601 -0.000008068 -0.000002284 -0.000000406 -0.000001237 -0.000001021 -0.000008326 -0.000002480 0.000000169 0.000002353 0.000008555 -0.000002795 0.000002555 0.000003079 -0.000000516 0.000002623 -0.000003669 0.000002592 -0.000000827 -0.000007373 -0.000003288 0.000006363 0.000000800 -0.000000820 -0.000000778 -0.000000944 -0.000004867 0.000004156 -0.000001592 -0.000003137 0.000000827 0.000002182 0.000003869 0.000003554 -0.000001515 -0.000000483 0.000000773 -0.000001403 252.13549999999987 AuxInfo=1/0/N:15,18,19,11,12,16,17,10,8,9,13,14,7,5,6,3,4,1,2/E:(2,3)(6,7)(9,10)(11,12)(14,15)(16,17)(18,19)/CRV:11.3,12.3,14.1,15.1/rA:41OOOOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s1;s2s8;s7;s7;s10;s3s5s8;s4s6s9;s12;s3;s4;s16;s17;s8;s9;s10;s10;s11;s11;s11;s12;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000244460 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.13549999999987 0 1 AuxInfo=1/0/N:15,18,19,11,12,16,17,10,8,9,13,14,7,5,6,3,4,1,2/E:(2,3)(6,7)(9,10)(11,12)(14,15)(16,17)(18,19)/CRV:11.3,12.3,14.1,15.1/rA:41OOOOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s1;s2s8;s7;s7;s10;s3s5s8;s4s6s9;s12;s3;s4;s16;s17;s8;s9;s10;s10;s11;s11;s11;s12;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18843.inp" -scrdir="/scratch/" chk=000244460-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 000244460 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 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000267 0.000065 0.087147 0.026929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.787101e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1583.0058648023 234 544 234 74 74 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 41 41 41 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 0 252.13549999999987 AuxInfo=1/0/N:15,18,19,11,12,16,17,10,8,9,13,14,7,5,6,3,4,1,2/E:(2,3)(6,7)(9,10)(11,12)(14,15)(16,17)(18,19)/CRV:11.3,12.3,14.1,15.1/rA:41OOOOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s1;s2s8;s7;s7;s10;s3s5s8;s4s6s9;s12;s3;s4;s16;s17;s8;s9;s10;s10;s11;s11;s11;s12;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376105 0.000000 3.587269 4.377970 0.000000 4.343377 3.609375 4.178501 0.000000 2.968568 3.510696 2.337284 5.186816 0.000000 3.562743 2.955444 5.262434 2.337170 5.613196 0.000000 1.500825 1.500537 4.613470 4.610010 3.485883 3.500196 0.000000 1.453640 2.391164 2.385358 3.279972 2.496813 3.315375 2.421677 0.000000 2.391586 1.452040 3.329760 2.383214 3.270551 2.499299 2.420227 1.573159 0.000000 2.436775 2.503711 5.866719 5.115823 4.980791 3.326414 1.536117 3.516700 3.390713 0.000000 2.491473 2.439810 5.116891 5.869935 3.320477 4.983569 1.527841 3.390364 3.518979 2.595588 0.000000 3.854376 3.108860 7.115120 5.943178 5.999035 4.079503 2.583948 4.807871 4.308822 1.545319 3.122634 0.000000 2.492093 3.260790 1.393829 4.181089 1.249278 4.748016 3.352148 1.537702 2.561269 4.718663 3.728436 5.905453 0.000000 3.268381 2.495191 4.230552 1.394203 4.713263 1.248795 3.355574 2.564205 1.538423 3.729004 4.721039 4.581722 3.808305 0.000000 4.986057 4.461651 8.340005 6.738454 7.421654 4.580666 3.941499 5.967533 5.483940 2.554575 4.588752 1.543741 7.212222 5.399290 0.000000 4.878680 5.544121 1.499736 5.404573 2.785863 6.697421 5.810076 3.791046 4.613097 7.171854 6.025034 8.352345 2.462420 5.603611 9.658597 0.000000 5.517123 4.897806 5.407932 1.499550 6.632855 2.786215 5.808510 4.574935 3.789853 6.022989 7.174111 6.781519 5.563988 2.462813 7.301436 6.612258 0.000000 5.681730 5.724580 2.492595 5.424890 3.346862 7.020084 6.321492 4.480196 4.823151 7.741570 6.476872 8.735765 3.214468 5.815846 10.100844 1.530605 6.648478 0.000000 5.674891 5.681624 5.453371 2.493180 6.991398 3.353781 6.287427 4.790086 4.484738 6.416329 7.711110 7.397377 5.801261 3.219285 7.810919 6.687036 1.530701 7.000655 0.000000 2.081337 3.289980 2.397161 3.096447 3.311924 3.265073 3.274067 1.102144 2.236825 4.062372 4.376449 5.453317 2.155454 2.611012 6.424596 3.890821 4.160761 4.737695 4.052657 0.000000 3.288451 2.078961 3.170199 2.410905 3.197017 3.300537 3.272412 2.234547 1.102447 4.380031 4.068987 5.136583 2.604463 2.154113 6.375372 4.219044 3.899751 4.102812 4.771850 2.872893 0.000000 2.620511 2.685694 5.793962 4.442977 5.346836 2.412133 2.146487 3.416393 3.181614 1.104422 3.510585 2.180136 4.831201 3.067911 2.748202 7.203137 5.161632 7.776095 5.480399 3.712025 4.239519 0.000000 2.620005 3.435957 6.205419 5.932276 5.282093 4.135793 2.147367 3.949688 4.203249 1.107894 2.870432 2.189600 5.068607 4.571999 2.842221 7.483005 6.799930 8.227031 6.993189 4.386673 5.219106 1.787093 0.000000 2.831250 3.409338 5.700466 6.708854 3.908005 5.629680 2.169038 4.006336 4.405718 2.793029 1.103868 3.347786 4.342655 5.507410 4.628807 6.585418 7.952739 7.210108 8.344934 4.868683 5.053082 3.803316 2.631991 0.000000 3.440511 2.643950 5.932342 6.247926 4.078426 5.307132 2.168237 4.208734 3.965439 2.927646 1.103069 2.882256 4.553966 5.098405 4.379942 6.788035 7.529613 7.041211 8.237657 5.227476 4.395506 3.878241 3.374263 1.793708 0.000000 2.656902 2.709516 4.459084 5.868372 2.396793 5.411429 2.163867 3.202445 3.493476 3.523371 1.101034 4.164117 3.077645 4.903071 5.652469 5.173212 7.273739 5.584343 7.807413 4.246598 3.809847 4.301435 3.798123 1.797944 1.796355 0.000000 4.143309 2.723507 7.027444 5.468173 5.963552 3.799672 2.774898 4.803183 3.962740 2.171923 3.356065 1.106942 5.858519 4.195932 2.181703 8.231560 6.316798 8.428517 7.137076 5.504698 4.637536 2.550240 3.092756 3.883997 2.918896 4.260291 0.000000 4.217290 3.570518 7.470958 6.780903 6.038912 5.076635 2.876306 5.278916 4.905806 2.191321 2.835517 1.107725 6.166491 5.435487 2.178445 8.592849 7.733752 8.972145 8.363172 6.040411 5.647553 3.099587 2.516747 2.877836 2.394304 3.907781 1.779869 0.000000 5.950154 5.149423 9.236981 7.496301 8.198593 5.404182 4.773430 6.890533 6.271091 3.522323 5.229310 2.201645 8.074419 6.200574 1.105579 10.514589 8.033092 10.858727 8.659085 7.411874 7.070601 3.778072 3.845745 5.289777 4.809176 6.292881 2.538761 2.517839 0.000000 5.136956 5.094566 8.646994 7.388402 7.713326 5.183570 4.279942 6.286433 6.062452 2.814781 4.837844 2.200334 7.517784 6.023598 1.106785 9.967382 7.943368 10.553181 8.276044 6.675360 7.026699 3.081380 2.653439 4.627158 4.776229 5.920974 3.109284 2.553260 1.787658 0.000000 5.098347 4.545305 8.285675 6.219401 7.666141 3.960706 4.224159 5.912307 5.339485 2.817561 5.164401 2.194930 7.283496 4.949135 1.105825 9.674252 6.587649 10.106086 7.058971 6.220116 6.250552 2.555651 3.229630 5.319383 5.054467 6.164120 2.533478 3.102738 1.788194 1.786329 0.000000 4.886082 5.732990 2.122995 6.196164 2.475109 7.223179 5.789862 4.066268 5.033516 7.197043 5.753074 8.361677 2.589977 6.193011 9.713428 1.104120 7.475244 2.191615 7.552800 4.317703 4.734263 7.380893 7.399192 6.193591 6.545223 4.817639 8.329137 8.468581 10.556951 9.949068 9.846776 0.000000 5.526114 6.392486 2.055709 5.789637 3.775692 7.180369 6.609543 4.422023 5.336248 7.879866 6.937876 9.145877 3.284612 6.125439 10.377729 1.101274 6.827530 2.198603 6.690674 4.259293 5.004358 7.813170 8.132564 7.433995 7.757447 6.137938 9.064892 9.446634 11.281933 10.641553 10.323969 1.810081 0.000000 6.356945 5.557392 5.761531 2.055708 7.087681 3.774299 6.615251 5.280286 4.418617 6.952615 7.892880 7.639323 6.058946 3.283966 8.216638 6.792394 1.101284 6.615423 2.198438 4.918620 4.264215 6.149728 7.777363 8.741786 8.194940 7.897053 7.074345 8.557191 8.886165 8.918451 7.519526 7.734555 6.972667 0.000000 5.738292 4.906606 6.212921 2.122561 7.167450 2.471735 5.808753 5.018591 4.063761 5.781112 7.214594 6.349034 6.168278 2.587898 6.694698 7.482207 1.104100 7.515489 2.191467 4.711677 4.307409 4.861616 6.603470 7.975932 7.460694 7.465505 5.845120 7.360866 7.350178 7.389739 5.894851 8.278330 7.776742 1.810136 0.000000 6.686244 6.769937 3.445889 6.476883 4.166937 8.123650 7.331516 5.537657 5.919284 8.779028 7.366394 9.759173 4.197209 6.916292 11.149734 2.168149 7.648897 1.105732 7.966597 5.775160 5.177630 8.852540 9.229710 8.057224 7.913102 6.409287 9.454987 9.940007 11.894186 11.588356 11.185648 2.559398 2.535507 7.540708 8.544608 0.000000 5.928100 5.784346 2.721049 4.827372 4.013209 6.686688 6.554616 4.582538 4.710600 7.882779 6.922980 8.862118 3.600186 5.457227 10.156403 2.183364 5.921527 1.103625 6.306513 4.699394 3.911970 7.775528 8.454759 7.727839 7.449025 6.137366 8.475258 9.218213 10.912017 10.672025 10.048377 3.107869 2.555091 5.760586 6.840435 1.789391 0.000000 5.396476 5.131534 2.808325 5.382755 2.877744 6.809050 5.799085 4.305128 4.449051 7.271218 5.801095 8.126775 3.037308 5.611840 9.551994 2.183080 6.725286 1.102908 7.269492 4.806201 3.654208 7.412910 7.814743 6.599835 6.248004 4.879257 7.765674 8.286298 10.238315 10.051643 9.634050 2.513073 3.112084 6.727655 7.478169 1.787225 1.797282 0.000000 5.091260 5.381478 5.442994 2.808436 6.811809 2.888295 5.754128 4.439861 4.311591 5.714649 7.226933 6.768195 5.627987 3.043183 7.086384 6.796637 2.183612 7.300881 1.102971 3.646882 4.841452 4.734532 6.183419 7.750853 7.805875 7.425779 6.650256 7.744494 7.993037 7.448737 6.332173 7.550065 6.834650 3.112340 2.514195 8.307227 6.744870 7.524089 0.000000 5.707161 5.928683 4.845080 2.723330 6.656010 4.023173 6.506036 4.659010 4.590637 6.843167 7.841244 7.946707 5.432894 3.608311 8.501701 5.959192 2.183635 6.313767 1.103618 3.828162 4.752558 5.999580 7.364854 8.470788 8.454093 7.793621 7.714787 8.841305 9.392625 8.925600 7.836234 6.876970 5.834355 2.554281 3.107965 7.216918 5.597752 6.723277 1.797239 0.000000 6.725956 6.687729 6.501421 3.446225 8.093919 4.171253 7.301904 5.888991 5.540975 7.311489 8.751515 8.218025 6.900887 4.200261 8.487215 7.683068 2.168019 7.956532 1.105747 5.132908 5.803738 6.318808 7.875978 9.372077 9.245850 8.886769 7.944046 9.227091 9.295180 8.950831 7.645502 8.580553 7.613233 2.535762 2.558062 8.882853 7.196220 8.265050 1.787161 1.789263 0.000000 C13H22O6 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 0 252.13549999999987 AuxInfo=1/0/N:15,18,19,11,12,16,17,10,8,9,13,14,7,5,6,3,4,1,2/E:(2,3)(6,7)(9,10)(11,12)(14,15)(16,17)(18,19)/CRV:11.3,12.3,14.1,15.1/rA:41OOOOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s1;s2s8;s7;s7;s10;s3s5s8;s4s6s9;s12;s3;s4;s16;s17;s8;s9;s10;s10;s11;s11;s11;s12;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4015108 0.2661161 0.1753187 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= 12561 NPrTT= 63300 LenC2= 11049 LenP2D= 34559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.44D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -958.246973308267 -958.387977677192 -0.141004368926 -958.443557474593 -0.055579797401 -957.817634714151 0.625922760442 -958.693731688599 -0.876096974448 -958.730620258027 -0.036888569428 -958.734158578809 -0.003538320781 -958.734267734213 -0.000109155404 -958.734279049882 -0.000011315670 -958.734288717858 -0.000009667976 -958.734648042072 -0.000359324215 -958.734648572445 -0.000000530373 -958.734648460953 0.000000111492 -958.734648713192 -0.000000252239 -958.734648754924 -0.000000041732 -958.734648756393 -0.000000001469 -958.734648756519 -0.000000000126 -958.734648756538 -0.000000000019 -958.734648756541 -0.000000000004 -958.734648757 19 9.542540186690e+02 -5.409157377469e+03 1.913162845241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502089. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.92D+02 4.80D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.28D+02 3.30D+00. 123 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.58D-01 4.04D-02. 123 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 5.62D-05 5.00D-04. 69 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 4.09D-09 4.74D-06. 3 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.20D-13 3.57D-08. 1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.53D-16 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 565 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.068 -8.753 169.314 1.283 1.847 121.469 288.918 -19.936 268.269 7.017 9.428 214.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3283.400S 2018-01-24T13:22:30.000+01:00 -18.81639 -18.81622 -18.77830 -18.77790 -18.77294 -18.77219 -10.03725 -10.03666 -10.00261 -9.98514 -9.98470 -9.96524 -9.96481 -9.90180 -9.90149 -9.88115 -9.87942 -9.87323 -9.87155 -1.02031 -1.01726 -0.98982 -0.94191 -0.94077 -0.90953 -0.75377 -0.71409 -0.71209 -0.69045 -0.65469 -0.63964 -0.60910 -0.59431 -0.57880 -0.53845 -0.51920 -0.50988 -0.50175 -0.48777 -0.46225 -0.44368 -0.43967 -0.42509 -0.41642 -0.41278 -0.41088 -0.40606 -0.40404 -0.39320 -0.38662 -0.37328 -0.36629 -0.36134 -0.35171 -0.35124 -0.34648 -0.33828 -0.33486 -0.33321 -0.32874 -0.31379 -0.30594 -0.30488 -0.30262 -0.29207 -0.28734 -0.28000 -0.27032 -0.26806 -0.26672 -0.24964 -0.24288 -0.21852 -0.21472 -0.06921 -0.05361 0.03201 0.03764 0.05538 0.06154 0.08431 0.08804 0.09345 0.09470 0.10422 0.10766 0.11134 0.11373 0.12236 0.13205 0.13477 0.14065 0.14436 0.14807 0.15273 0.15682 0.16227 0.16783 0.17247 0.17445 0.17826 0.18042 0.18725 0.18830 0.18902 0.19337 0.19632 0.19772 0.21235 0.22004 0.22230 0.23126 0.23485 0.23697 0.24811 0.25381 0.25470 0.26195 0.26813 0.27332 0.27438 0.27938 0.28690 0.28954 0.29600 0.29986 0.30096 0.30521 0.31345 0.32415 0.33038 0.33559 0.34687 0.35305 0.36810 0.38567 0.38746 0.39193 0.40136 0.41149 0.42051 0.42645 0.43023 0.44677 0.44814 0.45291 0.46923 0.48544 0.49553 0.50440 0.52021 0.53140 0.55017 0.56510 0.58561 0.63772 0.66724 0.68107 0.68514 0.70885 0.72686 0.77181 0.77635 0.79764 0.79994 0.81032 0.82156 0.82445 0.84400 0.86698 0.87942 0.88975 0.90321 0.90851 0.91929 0.92682 0.95107 0.95958 0.96957 0.98025 1.00113 1.01446 1.02690 1.04748 1.06478 1.06670 1.07112 1.07596 1.08068 1.08427 1.08720 1.10683 1.11079 1.11365 1.11728 1.13146 1.14569 1.17059 1.19240 1.19371 1.21778 1.22148 1.26206 1.28942 1.29662 1.34272 1.36801 1.46066 1.46679 1.66281 1.67797 1.72754 1.74261 1.77051 1.83486 22.34340 22.46884 22.47434 22.47749 22.48500 22.56620 22.59900 22.60406 22.60641 22.60781 22.66236 22.66730 22.69778 41.49720 41.49875 41.53408 41.53815 41.55906 41.58430 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 O O O O O O 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 -0.266176 -0.268343 -0.263783 -0.264644 -0.226267 -0.225347 0.349705 -0.217921 -0.203460 -0.386780 -0.757769 -0.367712 0.266844 0.260322 -0.700131 -0.260694 -0.259671 -0.666422 -0.666200 0.268437 0.267575 0.251910 0.207198 0.214042 0.229297 0.282097 0.226768 0.201706 0.213659 0.206999 0.221604 0.238228 0.227001 0.226992 0.238006 0.221227 0.229915 0.250311 0.250186 0.229994 0.221300 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 O O O O O O C C C C C C C C C C C C C -0.266176 -0.268343 -0.263783 -0.264644 -0.226267 -0.225347 0.349705 0.050515 0.064115 0.072328 -0.032333 0.060762 0.266844 0.260322 -0.057870 0.204536 0.205327 0.035031 0.035280 0.00000 -1.38623011e+00 9.78849774e-01 -5.20252105e-02 1.95067618e+02 -8.75258542e+00 1.69313504e+02 1.28315674e+00 1.84652399e+00 1.21469304e+02 -9.8686 -3.4961 -0.0011 -0.0002 0.0003 5.7347 15.2426 18.2768 35.8924 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0443 17.3861 35.8006 38.9745 50.5985 61.4073 76.7777 79.8157 87.4488 105.6368 133.3133 161.8971 175.8096 202.0063 203.5638 222.6927 230.7725 236.5659 251.4209 253.2136 266.2768 308.4064 314.1583 323.0533 346.9956 372.4791 403.8433 450.9006 466.8618 499.0219 621.6571 624.1874 673.3977 693.6341 711.1297 714.4991 741.4043 756.1840 781.8814 788.4220 809.1556 818.1945 822.3075 871.9933 883.1425 894.1159 923.1536 949.4455 959.9102 1000.0758 1005.8862 1020.3287 1030.7899 1036.9325 1048.3648 1083.2283 1094.5472 1096.1003 1123.6286 1124.7636 1128.1269 1155.6761 1156.2589 1184.5348 1221.5947 1229.2562 1240.3017 1262.8698 1275.3846 1276.0486 1289.5962 1311.2537 1318.3908 1338.8888 1352.9462 1355.1968 1359.2246 1386.1480 1389.5251 1390.5022 1392.7836 1452.9606 1457.4733 1458.1038 1462.4885 1464.8955 1465.0578 1473.5112 1476.6776 1478.5928 1485.1585 1485.2937 1487.0595 1646.0863 1652.3391 2972.1375 2982.2026 2993.7525 2994.5412 2994.7256 3001.4874 3032.0774 3032.2748 3032.4206 3063.4050 3065.6464 3068.5523 3071.9967 3079.6662 3089.2027 3089.8995 3094.9645 3095.3060 3100.3711 3119.5426 3121.7963 3122.1199 3.8931 4.4461 4.1302 3.3353 3.1523 3.3258 4.0903 3.3946 2.4020 2.8016 3.1875 3.3067 3.5180 1.7785 2.4058 1.4885 1.9154 1.1899 1.9510 2.3670 2.7884 2.8033 3.1117 3.4764 3.3708 3.6354 3.6396 3.2396 4.0466 3.6062 6.4902 6.5937 6.1631 6.6074 4.2943 4.5988 1.7181 1.9552 3.3845 1.7525 1.3316 3.2571 2.2598 1.2908 4.1191 1.9389 5.8964 2.4503 2.1805 3.0207 3.0517 2.9206 3.2232 2.7701 2.5829 2.1313 2.2394 2.1924 3.1484 3.3674 2.8210 1.6641 1.6632 2.2002 1.8108 1.2630 1.4548 1.6255 1.1191 1.1192 1.3091 1.2876 1.2953 1.3577 1.2931 1.3476 1.5256 1.2156 1.2426 1.2271 1.2299 1.0733 1.0925 1.0900 1.0635 1.0440 1.0441 1.0564 1.0450 1.0491 1.0513 1.0506 1.0786 9.3156 9.2302 1.0354 1.0599 1.0361 1.0361 1.0627 1.0365 1.0600 1.0618 1.0959 1.0867 1.0989 1.0865 1.0999 1.1015 1.0975 1.0975 1.1027 1.1027 1.0992 1.1009 1.1066 1.1065 0.0005 0.0008 0.0031 0.0030 0.0048 0.0074 0.0142 0.0127 0.0108 0.0184 0.0334 0.0511 0.0641 0.0428 0.0587 0.0435 0.0601 0.0392 0.0727 0.0894 0.1165 0.1571 0.1809 0.2138 0.2391 0.2972 0.3497 0.3881 0.5197 0.5291 1.4778 1.5136 1.6466 1.8730 1.2795 1.3832 0.5564 0.6587 1.2191 0.6418 0.5137 1.2847 0.9003 0.5783 1.8928 0.9133 2.9606 1.3014 1.1838 1.7800 1.8193 1.7915 2.0178 1.7549 1.6726 1.4734 1.5807 1.5519 2.3420 2.5099 2.1153 1.3095 1.3101 1.8189 1.5921 1.1244 1.3186 1.5274 1.0725 1.0737 1.2828 1.3043 1.3266 1.4340 1.3945 1.4582 1.6607 1.3761 1.4135 1.3979 1.4057 1.3350 1.3673 1.3654 1.3402 1.3200 1.3204 1.3514 1.3425 1.3513 1.3662 1.3656 1.4053 14.8718 14.8477 5.3891 5.5537 5.4710 5.4740 5.6152 5.5014 5.7416 5.7521 5.9375 6.0087 6.0850 6.0276 6.1157 6.1552 6.1707 6.1737 6.2232 6.2246 6.2254 6.3120 6.3538 6.3547 0.1427 1.3962 0.4067 0.5774 0.5792 0.7351 0.1719 0.6631 0.0021 1.0229 2.2562 0.8502 0.1554 5.2241 6.0428 0.4291 1.1460 0.1774 2.1047 1.0384 3.0602 11.5726 4.6477 3.5618 18.6436 0.8756 1.7315 10.6329 15.1964 6.5016 8.2636 21.9957 5.0066 20.4689 1.0820 15.0725 11.5257 13.8076 28.8919 0.0452 6.2286 0.1014 0.9564 1.6290 14.0570 9.2921 1.6211 0.5769 10.6139 17.0996 32.8130 151.6230 184.0031 119.1679 25.2453 23.9697 56.3134 37.4994 114.5919 327.1064 120.4700 13.1083 20.3240 55.7420 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