Gaussian 09 GINC-KIMIK2035 CBGUSER 000232965 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,13,14,9,10,15,16,5,6,7,8,3,4,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s3;s4;s1s7;s2s8;s9;s10;s11s13;s12s14;s1;s2;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29241.inp" -scrdir="/scratch/" chk=000232965.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 000232965 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 11 17 12 18 5 7 9 6 8 10 6 19 20 11 21 12 22 13 23 14 24 15 16 15 25 16 26 27 28 29 30 31 32 33 34 1.378 1.4476 1.3781 1.4476 1.4738 1.396 1.4111 1.4741 1.3972 1.4095 1.3394 1.0941 1.0946 1.4097 1.0874 1.4086 1.0873 1.3931 1.0867 1.3941 1.0869 1.3993 1.4002 1.4006 1.0905 1.3996 1.0905 1.083 1.0831 1.0937 1.0937 1.0979 1.0979 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 5 5 7 6 6 8 3 3 6 4 4 5 3 3 11 4 4 12 3 3 13 4 4 14 1 1 7 2 2 8 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 7 9 9 8 10 10 6 19 19 5 20 20 11 21 21 12 22 22 13 23 23 14 24 24 7 15 15 8 16 16 15 25 25 16 26 26 13 27 27 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.9027 117.9053 120.8115 119.1578 120.0278 119.1794 120.7687 120.0485 123.4194 114.9297 121.6417 123.3501 114.9646 121.6768 118.668 121.8227 119.5073 118.6553 121.8483 119.4947 120.0526 119.7827 120.1624 120.0493 119.7437 120.2044 112.3881 125.512 122.0999 112.4399 125.4703 122.0897 121.0997 119.7384 119.1619 121.094 119.6973 119.2086 118.0506 121.8516 120.0978 118.0616 121.8023 120.136 110.3385 110.3405 101.7757 111.9564 110.9954 110.9945 101.7706 110.3427 110.3429 110.9913 110.9907 111.9618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 18 18 12 12 12 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 6 6 10 10 6 6 8 8 3 3 19 19 3 3 21 21 4 4 22 22 3 3 23 23 4 4 24 24 1 1 7 7 2 2 8 8 9 9 25 25 10 10 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 17 17 17 12 12 18 18 18 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 7 15 29 30 31 8 16 32 33 34 6 19 6 19 11 21 11 21 13 23 13 23 5 20 5 20 12 22 12 22 14 24 14 24 4 20 4 20 1 15 1 15 2 16 2 16 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12 28 179.9809 0.004 62.1234 -62.119 -179.9977 179.91 -0.0139 179.9949 62.1215 -62.1325 -44.7391 136.351 135.8817 -43.0282 -179.5759 -0.101 -0.2021 179.2728 179.8308 -0.7082 0.4466 179.9077 134.635 -44.3112 -46.0336 135.0203 179.7812 -0.6892 0.4449 179.9745 -179.5056 -0.0923 -0.18 179.2334 -179.3031 -0.4257 -0.4641 178.4133 179.9338 -0.0884 0.4465 -179.5757 179.6759 -0.3972 0.135 -179.9381 -0.4043 179.6546 -179.8633 0.1956 -0.1538 179.8467 -179.5644 0.4361 -179.8921 0.0809 0.1332 -179.8938 179.9901 0.0871 0.0731 -179.8299 0.1156 -179.8579 -179.943 0.0835 0.2053 -179.8901 -179.7952 0.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8133 LenP2D= 26196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.58D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.01044 0.01067 0.01068 0.01751 0.01768 0.01857 0.01955 0.01984 0.02009 0.02021 0.02029 0.02033 0.02038 0.02046 0.02054 0.02072 0.02074 0.02085 0.02089 0.02094 0.02119 0.02119 0.02136 0.02142 0.02401 0.02750 0.09898 0.09920 0.10598 0.10599 0.15245 0.15909 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16027 0.16039 0.16062 0.16150 0.16797 0.21860 0.22039 0.22109 0.22669 0.22978 0.23425 0.23483 0.23550 0.24927 0.24988 0.25106 0.25629 0.26264 0.29656 0.33909 0.33919 0.33946 0.34317 0.34393 0.34393 0.34396 0.34613 0.34712 0.34755 0.34882 0.35147 0.35160 0.35244 0.35362 0.35440 0.35629 0.35804 0.38578 0.40086 0.41036 0.41508 0.41641 0.41956 0.44135 0.44746 0.45114 0.45189 0.45648 0.46064 0.46507 0.47290 0.49507 0.51010 0.58170 RFO step: Lambda= 0.00000000D+00. 1 2 0.00019338 0.00000005 0.00000003 0.00000003 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 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 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 2.65676 2.76619 2.65540 2.76636 2.78358 2.68262 2.69865 2.78325 2.68084 2.70159 2.58840 2.07726 2.07750 2.66852 2.06775 2.67346 2.07062 2.65876 2.07168 2.65456 2.06826 2.68203 2.67595 2.67241 2.07076 2.67846 2.07122 2.06684 2.06696 2.09327 2.09327 2.07862 2.07851 2.09322 2.09321 2.05247 2.05005 2.15049 2.06833 2.06436 2.06548 2.15370 2.06400 2.21434 1.99800 2.07085 2.21019 2.00267 2.07032 2.10703 2.12282 2.05334 2.11422 2.10596 2.06300 2.10594 2.08247 2.09477 2.09858 2.09997 2.08464 2.00732 2.16818 2.10768 2.00852 2.17386 2.10080 2.11157 2.09113 2.08048 2.11952 2.08797 2.07569 2.06979 2.11948 2.09392 2.06925 2.12172 2.09222 1.94459 1.94467 1.83439 1.91181 1.91350 1.91340 1.83482 1.94384 1.94389 1.91421 1.91411 1.91157 -3.14092 0.00058 1.06980 -1.07118 3.14094 -3.14019 0.00134 3.14040 1.06856 -1.07103 -0.00162 3.14046 3.13986 -0.00124 3.14128 -0.00047 -0.00020 3.14123 -3.14125 0.00026 0.00024 -3.14143 3.14048 -0.00089 -0.00117 3.14064 -3.14158 -0.00012 0.00007 3.14153 -3.14146 -0.00001 0.00007 3.14153 -3.14138 -0.00001 -0.00030 3.14107 3.14153 0.00003 0.00008 -3.14142 3.14137 -0.00016 -0.00009 3.14157 -0.00009 3.14151 3.14158 0.00000 -0.00012 3.14140 -3.14158 -0.00006 -3.14137 0.00004 0.00012 3.14153 -3.14142 0.00022 0.00011 -3.14144 -0.00009 -3.14150 3.14150 0.00009 0.00003 3.14158 -3.14149 0.00006 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 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 0.00000 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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0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 -0.00006 0.00001 0.00001 0.00002 0.00025 0.00019 0.00023 0.00017 0.00002 -0.00001 0.00004 0.00001 -0.00004 0.00002 -0.00005 0.00000 0.00010 0.00005 0.00013 0.00009 0.00001 0.00005 -0.00002 0.00002 -0.00002 -0.00004 0.00001 -0.00001 -0.00007 -0.00002 0.00000 0.00005 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00006 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00005 0.00006 0.00003 0.00003 -0.00019 -0.00015 0.00021 0.00023 0.00022 0.00026 0.00020 0.00024 0.00018 -0.00003 0.00006 -0.00001 0.00008 0.00007 -0.00003 0.00005 -0.00004 -0.00038 -0.00042 -0.00039 -0.00043 0.00006 -0.00002 0.00007 -0.00001 -0.00003 -0.00008 -0.00004 -0.00009 -0.00004 0.00000 0.00001 0.00005 0.00002 -0.00002 -0.00007 -0.00011 -0.00002 -0.00006 0.00006 0.00002 -0.00006 -0.00006 0.00004 0.00003 0.00000 -0.00003 0.00005 0.00002 -0.00003 0.00003 0.00001 0.00006 -0.00003 -0.00001 0.00002 0.00004 0.00003 -0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00004 0.00002 0.00004 0.00000 0.00005 -0.00002 -0.00002 0.00005 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00005 0.00002 0.00002 -0.00004 0.00000 -0.00005 0.00005 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00023 -0.00020 0.00022 0.00025 0.00024 0.00051 0.00039 0.00047 0.00035 -0.00002 0.00005 0.00002 0.00009 0.00003 -0.00001 0.00000 -0.00005 -0.00028 -0.00036 -0.00025 -0.00034 0.00007 0.00003 0.00004 0.00001 -0.00005 -0.00012 -0.00003 -0.00010 -0.00011 -0.00002 0.00001 0.00010 0.00002 -0.00002 -0.00005 -0.00009 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00007 0.00008 -0.00005 0.00004 0.00000 0.00008 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00006 0.00002 -0.00006 0.00001 0.00001 0.00000 0.00000 2.65679 2.76619 2.65545 2.76634 2.78355 2.68267 2.69864 2.78323 2.68086 2.70161 2.58843 2.07726 2.07750 2.66849 2.06774 2.67343 2.07062 2.65876 2.07167 2.65454 2.06825 2.68204 2.67595 2.67241 2.07076 2.67846 2.07122 2.06683 2.06694 2.09326 2.09327 2.07861 2.07851 2.09322 2.09320 2.05247 2.05007 2.15049 2.06834 2.06435 2.06547 2.15373 2.06399 2.21437 1.99801 2.07080 2.21021 2.00269 2.07028 2.10702 2.12278 2.05338 2.11421 2.10593 2.06305 2.10594 2.08247 2.09477 2.09858 2.09997 2.08463 2.00731 2.16818 2.10769 2.00849 2.17387 2.10083 2.11158 2.09113 2.08048 2.11953 2.08796 2.07569 2.06978 2.11950 2.09390 2.06923 2.12172 2.09223 1.94460 1.94467 1.83437 1.91181 1.91349 1.91341 1.83481 1.94386 1.94390 1.91418 1.91412 1.91156 -3.14094 0.00060 1.06981 -1.07118 3.14094 -3.14042 0.00113 3.14062 1.06880 -1.07079 -0.00111 3.14086 3.14033 -0.00089 3.14126 -0.00042 -0.00018 3.14133 -3.14122 0.00025 0.00023 -3.14148 3.14020 -0.00126 -0.00142 3.14030 -3.14151 -0.00009 0.00011 3.14153 -3.14152 -0.00013 0.00004 3.14143 -3.14149 -0.00003 -0.00028 3.14117 3.14155 0.00000 0.00004 -3.14151 3.14137 -0.00019 -0.00006 3.14157 -0.00011 3.14149 -3.14158 0.00002 -0.00012 3.14141 -3.14151 0.00002 -3.14142 0.00007 0.00012 -3.14158 -3.14145 0.00020 0.00011 -3.14143 -0.00007 -3.14156 3.14152 0.00003 0.00005 3.14159 -3.14148 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001001 0.000193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.068750e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 11 17 12 18 5 7 9 6 8 10 6 19 20 11 21 12 22 13 23 14 24 15 16 15 25 16 26 27 28 29 30 31 32 33 34 1.4059 1.4638 1.4052 1.4639 1.473 1.4196 1.4281 1.4728 1.4186 1.4296 1.3697 1.0992 1.0994 1.4121 1.0942 1.4147 1.0957 1.407 1.0963 1.4047 1.0945 1.4193 1.4161 1.4142 1.0958 1.4174 1.096 1.0937 1.0938 1.1077 1.1077 1.1 1.0999 1.1077 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 5 5 7 6 6 8 3 3 6 4 4 5 3 3 11 4 4 12 3 3 13 4 4 14 1 1 7 2 2 8 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 7 9 9 8 10 10 6 19 19 5 20 20 11 21 21 12 22 22 13 23 23 14 24 24 7 15 15 8 16 16 15 25 25 16 26 26 13 27 27 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.5978 117.4591 123.2142 118.5066 118.2792 118.3431 123.3981 118.2588 126.8722 114.4769 118.6509 126.6348 114.7447 118.6206 120.7237 121.6288 117.6475 121.1356 120.6629 118.2015 120.6617 119.3167 120.0216 120.2396 120.3192 119.4412 115.0112 124.2275 120.7612 115.0799 124.5529 120.3672 120.9841 119.8129 119.2029 121.4398 119.6316 118.9286 118.5901 121.4374 119.9725 118.559 121.5655 119.8755 111.4167 111.4216 105.1031 109.5385 109.6353 109.6297 105.1273 111.374 111.3767 109.6759 109.6704 109.5249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 11 11 11 18 18 12 12 12 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 6 6 10 10 6 6 8 8 3 3 19 19 3 3 21 21 4 4 22 22 3 3 23 23 4 4 24 24 1 1 7 7 2 2 8 8 9 9 25 25 10 10 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 17 17 17 12 12 18 18 18 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 7 15 29 30 31 8 16 32 33 34 6 19 6 19 11 21 11 21 13 23 13 23 5 20 5 20 12 22 12 22 14 24 14 24 4 20 4 20 1 15 1 15 2 16 2 16 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12 -179.9612 0.0333 61.2951 -61.3742 179.9625 -179.9196 0.0766 179.9318 61.2237 -61.3653 -0.0931 179.9353 179.9007 -0.071 179.9821 -0.0268 -0.0117 179.9795 -179.9804 0.015 0.0137 -179.991 179.9364 -0.0511 -0.0669 179.9456 -179.9991 -0.007 0.004 179.9962 -179.9927 -0.0004 0.004 179.9962 -179.9876 -0.0005 -0.017 179.9701 179.9962 0.0015 0.0047 -179.99 179.9873 -0.0091 -0.0051 179.9985 -0.0054 179.9951 -180.0008 -0.0002 -0.0071 179.9888 -179.9994 -0.0035 -179.9873 0.0021 0.007 -180.0037 -179.99 0.0128 0.0061 -179.9912 -0.005 -179.9945 179.9945 0.005 0.002 179.9993 -179.9939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,14,9,10,15,16,5,6,7,8,3,4,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s3;s4;s1s7;s2s8;s9;s10;s11s13;s12s14;s1;s2;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.716376 0.000000 3.609357 7.145874 0.000000 6.632321 3.610211 3.850826 0.000000 4.810994 5.888527 1.473765 2.477461 0.000000 5.224460 4.790905 2.477980 1.474085 1.339409 0.000000 2.316470 7.756959 1.396008 4.491365 2.495691 3.057392 0.000000 7.517055 2.316323 4.867811 1.397235 3.608264 2.476598 5.477306 0.000000 4.150390 7.981192 1.411065 4.882280 2.487870 3.626320 2.431349 5.802014 0.000000 7.302342 4.150670 4.502249 1.409529 3.070978 2.507102 5.162386 2.431330 5.500362 0.000000 1.378030 9.051436 2.413358 5.876073 3.775723 4.421736 1.409705 6.802686 2.778461 6.560312 0.000000 8.852715 1.378099 6.159026 2.413319 4.806838 3.762717 6.802143 1.408620 7.058458 2.778582 8.155527 0.000000 3.705295 9.230897 2.429104 6.168712 3.768887 4.822939 2.807311 7.054437 1.393061 6.818480 2.400569 8.357467 0.000000 8.664330 3.705036 5.873389 2.428643 4.421414 3.782426 6.547678 2.807270 6.811433 1.394116 7.949025 2.400691 8.155763 0.000000 2.469211 9.736003 2.823256 6.613097 4.296739 5.169645 2.457967 7.512747 2.432662 7.297226 1.399260 8.867341 1.400582 8.680144 0.000000 9.383375 2.469689 6.606505 2.822817 5.160917 4.296872 7.282703 2.457759 7.518221 2.432635 8.680215 1.400247 8.865847 1.399575 9.406588 0.000000 1.447636 11.082838 4.829453 8.050845 6.140139 6.622767 3.659422 8.905159 5.073902 8.731436 2.421098 10.258582 4.269176 10.100175 2.871708 10.818295 0.000000 11.105293 1.447579 8.496147 4.829612 7.179644 6.123407 9.130442 3.658928 9.316292 5.073619 10.449202 2.421140 10.598087 4.267975 11.137808 2.871480 12.486708 0.000000 5.623275 6.085551 2.174466 2.740229 1.094086 2.128047 3.341525 3.930269 2.755442 2.912180 4.517129 4.921293 4.105581 4.165120 4.848118 5.043759 6.900739 7.263133 0.000000 4.779252 4.942536 2.742206 2.175538 2.128810 1.094565 2.896292 2.755100 3.954795 3.348436 4.169029 4.114394 4.950026 4.525705 5.061461 4.856629 6.161824 6.333985 3.108187 0.000000 2.491799 7.428427 2.175311 4.214618 2.745610 2.896378 1.087350 5.188572 3.429512 4.848058 2.163227 6.464842 3.894279 6.191435 3.431280 6.914933 3.938848 8.771860 3.660459 2.557411 0.000000 7.350345 2.491594 4.905160 2.176660 3.867144 2.714138 5.441452 1.087318 5.771974 3.429380 6.663430 2.162091 6.923903 3.894223 7.336889 3.431168 8.677575 3.938567 4.378198 2.646055 5.202860 0.000000 5.236548 7.795352 2.166914 4.884970 2.690996 3.853719 3.413218 5.738617 1.086748 5.428754 3.865204 6.891919 2.154756 6.636905 3.415252 7.305882 6.141584 9.068370 2.606301 4.377200 4.328714 5.759705 0.000000 6.906968 5.236927 4.192895 2.165226 2.880951 2.722079 4.814019 3.413183 5.180890 1.086885 6.168966 3.865441 6.449754 2.156265 6.895273 3.415487 8.311020 6.141489 2.560205 3.628757 4.531031 4.328464 5.165045 0.000000 4.609889 9.955463 3.416773 7.014739 4.639935 5.734610 3.897810 7.851087 2.153356 7.642356 3.389935 9.120924 1.090508 8.938437 2.153909 9.629006 4.938600 11.301739 4.825734 5.914999 4.984780 7.697979 2.480050 7.278140 0.000000 9.297282 4.610006 6.549448 3.415843 5.128581 4.658764 7.215139 3.897757 7.453021 2.153861 8.598194 3.390490 8.787280 1.090503 9.320087 2.153506 10.722810 4.937855 4.723359 5.450333 6.852041 4.984717 7.251607 2.481192 9.548956 0.000000 2.778600 10.761055 3.906260 7.685325 5.379644 6.234268 3.444932 8.558241 3.410163 8.375312 2.174944 9.923748 2.157772 9.760073 1.083041 10.484545 2.597664 12.173035 5.909528 6.067876 4.330223 8.335988 4.303757 7.955313 2.475132 10.391188 0.000000 10.448444 2.778055 7.675744 3.905877 6.222039 5.379939 8.358438 3.444330 8.560272 3.410627 9.758233 2.175372 9.918418 2.157311 10.481826 1.083092 11.886487 2.596286 6.043112 5.921633 7.972696 4.329559 8.301309 4.304709 10.659487 2.475548 11.560928 0.000000 2.095773 11.699674 5.062256 8.499572 6.417896 7.077837 4.025897 9.460384 5.133343 9.058533 2.735096 10.796077 4.205442 10.440354 2.861793 11.259928 1.093653 13.090806 7.041364 6.763794 4.427965 9.316229 6.159069 8.529343 4.748764 10.986984 2.403806 12.325274 0.000000 2.095805 11.185161 5.062594 8.333539 6.420709 6.877679 4.025719 9.070845 5.135802 9.146183 2.735099 10.458584 4.206382 10.513401 2.861708 11.132735 1.093661 12.615117 7.218276 6.356128 4.430724 8.724960 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0.76803 0.05109 0.13068 0.24960 1.17437 0.81395 0.75443 0.52895 0.91100 0.94302 0.76962 0.04313 0.12210 0.25099 1.17430 0.81394 0.74705 0.56685 0.90277 0.87114 0.87343 0.15230 0.21839 0.22747 1.17429 0.81399 0.74664 0.56412 0.90641 0.86645 0.87578 0.12032 0.23696 0.23177 1.17433 0.81407 0.74850 0.54153 0.91601 0.86955 0.85422 0.10808 0.22175 0.18500 1.17433 0.81402 0.74888 0.54378 0.92992 0.84521 0.86320 0.13742 0.20732 0.17805 1.17444 0.81393 0.77905 0.29216 0.92430 0.79424 0.82963 -0.09175 0.07087 0.07598 1.17444 0.81395 0.77924 0.29225 0.89335 0.82727 0.82760 -0.09248 0.08325 0.05958 1.17439 0.81408 0.75442 0.52069 0.92270 0.85141 0.84491 0.00431 0.14272 0.18384 1.17439 0.81407 0.75435 0.51968 0.92680 0.83882 0.85324 -0.03425 0.19168 0.17878 1.17427 0.81413 0.74534 0.52078 0.93473 0.86948 0.85768 0.16697 0.15033 0.16099 1.17427 0.81413 0.74540 0.52057 0.94331 0.85638 0.86195 0.15005 0.17944 0.14727 1.17432 0.81428 0.75148 0.67956 0.71266 0.96330 0.97676 0.06196 0.20291 0.20301 1.17432 0.81428 0.75150 0.67929 0.69747 0.97710 0.97816 0.05883 0.20315 0.20592 0.51611 0.23690 0.51571 0.23701 0.51419 0.20868 0.51443 0.21574 0.51981 0.23573 0.51943 0.22821 0.51922 0.25676 0.51912 0.25698 0.51995 0.23183 0.51998 0.23187 0.51712 0.26061 0.51715 0.26055 0.51435 0.24234 0.51435 0.24233 0.51715 0.26050 0.51719 0.26062 -0.0214 0.3060 0.0446 0.3099 -61.4987 -103.4036 -107.3312 4.5006 -3.0519 -0.0988 29.2458 -12.6591 -16.5867 4.5006 -3.0519 -0.0988 18.6255 -1.4429 1.4406 -9.4240 -41.1624 9.4904 0.0739 8.9187 1.4222 -19.4523 -7108.8636 -776.2188 -633.4046 101.8333 71.1332 -38.7398 -10.3427 -20.9909 -21.5341 -1681.9543 -1696.6819 -204.0831 9.5678 -24.3056 -19.7774 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,14,9,10,15,16,5,6,7,8,3,4,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s3;s4;s1s7;s2s8;s9;s10;s11s13;s12s14;s1;s2;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.329902 0.000000 3.699278 7.389060 0.000000 6.728888 3.703236 3.922106 0.000000 4.920775 6.157870 1.473007 2.540267 0.000000 5.289106 4.857908 2.543060 1.472832 1.369723 0.000000 2.376842 7.601540 1.419583 4.546368 2.544761 3.073867 0.000000 7.284075 2.379349 5.022387 1.418638 3.780880 2.483077 5.348579 0.000000 4.220515 8.639232 1.428063 5.029207 2.493389 3.792738 2.444479 6.259886 0.000000 7.792613 4.228912 4.550951 1.429618 3.078548 2.555601 5.482392 2.444745 5.355683 0.000000 1.405895 8.962806 2.461224 5.956212 3.830720 4.483384 1.412122 6.744041 2.817944 6.850049 0.000000 8.697338 1.405177 6.331569 2.467690 4.999576 3.795393 6.746844 1.414732 7.492355 2.827419 8.148020 0.000000 3.756803 9.851239 2.463364 6.327046 3.793121 4.998264 2.818400 7.480972 1.406955 6.744937 2.436226 8.768978 0.000000 9.114294 3.758509 5.952704 2.457610 4.479732 3.828671 6.840463 2.808957 6.745285 1.404734 8.223484 2.435816 8.140156 0.000000 2.497109 10.015756 2.863287 6.738453 4.335386 5.297751 2.461410 7.709680 2.455202 7.410323 1.419270 9.077726 1.414181 8.813653 0.000000 9.538153 2.497363 6.738813 2.864140 5.296346 4.335938 7.406962 2.456052 7.715179 2.461568 8.818112 1.416050 9.073143 1.417382 9.583169 0.000000 1.463806 10.780609 4.913901 8.170967 6.244051 6.719341 3.718707 8.747873 5.126923 9.192759 2.454794 10.161131 4.297711 10.533716 2.884990 10.992736 0.000000 10.791797 1.463892 8.736966 4.917905 7.440368 6.194003 9.027121 3.720187 9.933617 5.135748 10.400386 2.452459 11.189359 4.302138 11.420467 2.886389 12.243633 0.000000 5.839316 6.483658 2.172514 2.784122 1.099239 2.127982 3.480026 4.179461 2.622384 2.769275 4.633732 5.196867 4.027714 4.138209 4.868662 5.194569 7.085903 7.642052 0.000000 4.684675 4.831875 2.788351 2.175624 2.127757 1.099366 2.769675 2.618475 4.193049 3.493245 4.142369 4.032195 5.196439 4.633217 5.197338 4.871749 6.146634 6.260329 3.097813 0.000000 2.532679 6.880101 2.200380 4.222849 2.816369 2.823067 1.094208 4.761436 3.452794 5.372408 2.150668 6.176094 3.911834 6.644635 3.433830 7.008984 3.993842 8.332773 3.889054 2.152886 0.000000 6.784092 2.546749 5.083314 2.190577 4.069587 2.699945 5.110276 1.095725 6.434389 3.448630 6.443929 2.160372 7.530213 3.904347 7.555258 3.434955 8.236890 4.007715 4.704132 2.363377 4.339933 0.000000 5.316518 8.761324 2.185020 5.064664 2.689244 4.058789 3.438379 6.408085 1.096284 5.089908 3.914225 7.515290 2.173659 6.420084 3.445800 7.534167 6.200941 9.966541 2.345958 4.696747 4.366197 6.758731 0.000000 7.717558 5.323340 4.203814 2.195778 2.806789 2.807340 5.346370 3.443506 4.745542 1.094477 6.629565 3.921755 6.152495 2.163923 6.988247 3.445185 9.050789 6.205021 2.134277 3.881541 5.457499 4.366989 4.300836 0.000000 4.658008 10.797886 3.454177 7.200196 4.663632 5.942009 3.914198 8.419318 2.171016 7.468456 3.429056 9.663083 1.095798 8.838098 2.170910 9.862947 4.956753 12.102781 4.701645 6.229421 5.007573 8.537087 2.500255 6.763039 0.000000 9.954428 4.658111 6.612323 3.449243 5.159333 4.718541 7.628348 3.904995 7.229950 2.167268 8.976419 3.426581 8.636899 1.096041 9.440032 2.170990 11.345066 4.959071 4.614083 5.608813 7.538718 5.000341 6.751867 2.484609 9.233227 0.000000 2.789943 11.054188 3.956956 7.824743 5.428801 6.377299 3.458722 8.768799 3.441928 8.502709 2.197684 10.146540 2.177519 9.906383 1.093727 10.673407 2.583521 12.470263 5.937510 6.224224 4.339473 8.568810 4.342277 8.064308 2.495251 10.523621 0.000000 10.621500 2.794689 7.821042 3.957794 6.370790 5.429721 8.500544 3.456050 8.765650 3.445573 9.911800 2.196164 10.134697 2.179407 10.670365 1.093786 12.078132 2.590093 6.210879 5.946507 8.090331 4.345996 8.535081 4.336062 10.900943 2.492414 11.761487 0.000000 2.133987 11.288892 5.148606 8.559187 6.522502 7.103319 4.090887 9.209139 5.182086 9.510307 2.780261 10.617885 4.224760 10.867657 2.871727 11.391804 1.107710 12.744975 7.289870 6.611481 4.495881 8.752785 6.210891 9.299814 4.751420 11.636866 2.377883 12.479014 0.000000 2.134048 11.287852 5.149629 8.559541 6.523468 7.103660 4.091713 9.208706 5.183235 9.511406 2.780896 10.617523 4.225769 10.868654 2.872441 11.392130 1.107710 12.743777 7.291214 6.611182 4.496632 8.751652 6.212128 9.301545 4.752404 11.638318 2.378272 12.479352 1.809633 0.000000 2.047361 10.987264 5.731913 8.677787 6.966754 7.268898 4.423865 9.099674 6.105086 9.799723 3.330851 10.497544 5.363636 11.096574 3.957885 11.434781 1.099956 12.448625 7.883069 6.563773 4.455673 8.473792 7.193237 9.759461 6.053123 11.965966 3.677305 12.504524 1.804380 1.804318 0.000000 11.179136 2.047716 9.427542 5.736190 8.205462 6.902456 9.579365 4.426791 10.686582 6.113978 10.914458 3.329340 11.890749 5.367689 12.014675 3.959180 12.608777 1.099901 8.506483 6.817748 8.796876 4.471907 10.799998 7.198447 12.843865 6.055303 13.037972 3.683842 13.143241 13.141443 12.722170 0.000000 11.218706 2.133516 9.001161 5.151006 7.664112 6.482704 9.378840 4.090222 10.139417 5.189296 10.762710 2.776390 11.424992 4.228748 11.727557 2.872192 12.672995 1.107683 7.775215 6.646617 8.741408 4.507184 10.103853 6.211973 12.302845 4.753310 12.787827 2.383368 13.216280 13.090852 12.919067 1.804764 0.000000 11.220037 2.133544 9.003653 5.152877 7.666554 6.484691 9.380634 4.091708 10.142612 5.191180 10.764705 2.777432 11.428234 4.230236 11.730267 2.873184 12.674393 1.107677 7.778031 6.648213 8.742387 4.508506 10.107472 6.213963 12.306490 4.754593 12.790592 2.383433 13.093510 13.217000 12.919870 1.804698 1.809432 0.000000 1.0384642 0.1338745 0.1187708 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8071 LenP2D= 25967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.05D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.417580366088 -768.517807896373 -0.100227530285 -768.656911986777 -0.139104090405 -768.665514543302 -0.008602556524 -768.680684669403 -0.015170126102 -768.681441326763 -0.000756657360 -768.681446273730 -0.000004946967 -768.681461647354 -0.000015373623 -768.681428949608 0.000032697746 -768.681429104767 -0.000000155159 -768.681429277566 -0.000000172798 -768.681429363418 -0.000000085853 -768.681429378979 -0.000000015561 -768.681429379339 -0.000000000360 -768.681429379424 -0.000000000085 -768.681429379400 0.000000000024 -768.681429379 16 7.656772771636e+02 -4.071909123122e+03 1.396924394572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.41014896e-03 1.20375336e-01 1.75567642e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001192823 -0.008595146 -0.007895707 0.003377527 -0.007599073 0.008319920 0.011648306 0.004547580 -0.001911051 -0.012090113 -0.003444674 0.000797202 -0.020010921 0.011551506 0.000726780 0.019287600 -0.011898499 -0.004443614 -0.003991262 0.000803613 0.004967353 0.003587619 0.002311003 -0.006608943 0.000157016 0.006084338 0.001477597 -0.002315878 0.006595946 -0.003379269 0.010820960 -0.005321844 -0.006493682 -0.008692030 -0.006977017 0.007533355 -0.004332312 0.007146560 0.008108755 0.002010024 0.008460500 -0.007481540 -0.004596223 -0.000965529 0.000648542 0.004731390 0.000291579 -0.000175299 0.006078646 -0.007858563 -0.009194942 -0.003735873 -0.008904999 0.009511231 0.005724497 0.002005479 0.002364885 -0.004776870 -0.001415344 0.004078854 0.000909986 -0.001972241 -0.003362740 -0.000374946 -0.002927256 0.003050100 0.003356479 0.004034252 0.002707772 -0.003991745 0.001768942 -0.003290326 -0.001769222 0.002093922 0.002702018 0.001226814 0.002261525 -0.002887274 -0.007258013 -0.001087147 0.000781282 0.007271613 0.000624223 -0.000885256 -0.008050452 0.004944999 -0.000475967 -0.005742331 -0.002164953 0.007148729 -0.008108435 -0.001555794 0.000961616 0.008232197 0.000808873 -0.000760745 0.006265928 0.007068345 0.000312765 0.006342847 -0.000715106 -0.006952401 0.020010921 0.006045972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.698040778897 -768.698053405021 -0.000012626125 -768.698053434401 -0.000000029380 -768.698053434210 0.000000000191 -768.698053445820 -0.000000011609 -768.698053445947 -0.000000000127 -768.698053445944 0.000000000003 -768.698053445951 -0.000000000006 -768.698053446 8 7.647944494421e+02 -4.040235347052e+03 1.381503799280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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57.402569 57.390656 57.396100 57.407649 57.405231 57.410095 57.400714 57.396799 57.396091 57.399979 57.397351 57.394865 57.380949 57.384238 105.841711 105.841638 7.647944494421D+02 PT2243.600S 2017-12-15T02:12:33.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.265646 -0.265977 0.447456 0.441366 -0.324118 -0.311548 -0.547653 -0.536744 -0.433021 -0.442131 0.337141 0.341545 -0.213471 -0.217551 -0.394700 -0.392761 -0.540241 -0.540018 0.246983 0.247282 0.277124 0.269836 0.244456 0.252356 0.224015 0.223902 0.248224 0.248153 0.222274 0.222295 0.243306 0.243319 0.222354 0.222192 0.00000 -9.94960 -9.91672 -9.91671 -9.90700 -9.90699 -9.90515 -9.90424 -9.90387 -9.90338 -9.89866 -9.89813 -9.89808 -9.89743 -0.96534 -0.96503 -0.77949 -0.77416 -0.72301 -0.68849 -0.68457 -0.68432 -0.64258 -0.62980 -0.62888 -0.57609 -0.54633 -0.54095 -0.52512 -0.49845 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13233 0.85936 0.94520 0.90222 1.04020 1.07472 1.31384 0.22385 0.30034 0.48233 1.13233 0.85936 0.94537 0.90234 0.99116 1.12428 1.31308 0.17124 0.35164 0.48164 1.17439 0.81391 0.75887 0.41142 0.91294 0.91837 0.76250 -0.13672 -0.36301 0.21090 1.17440 0.81391 0.75874 0.41223 0.91188 0.91903 0.76233 -0.13994 -0.35394 0.21076 1.17437 0.81390 0.75007 0.56512 0.91111 0.93872 0.76066 0.01816 0.14834 0.25273 1.17438 0.81390 0.75061 0.56372 0.91139 0.94028 0.75839 0.01108 0.14201 0.24760 1.17429 0.81398 0.74376 0.58692 0.90749 0.93661 0.79445 0.15184 0.17320 0.24460 1.17432 0.81399 0.74578 0.58505 0.90520 0.93862 0.78758 0.14016 0.19270 0.25668 1.17436 0.81406 0.74876 0.55788 0.91760 0.92366 0.77718 0.10190 0.15989 0.26284 1.17434 0.81406 0.74707 0.55914 0.92126 0.92036 0.78258 0.11787 0.13113 0.25180 1.17448 0.81393 0.77555 0.32321 0.94284 0.77890 0.80417 -0.11949 -0.02961 0.20475 1.17447 0.81396 0.77519 0.32740 0.90016 0.82265 0.80488 -0.10536 -0.04165 0.20184 1.17441 0.81410 0.75305 0.53938 0.92903 0.92444 0.75228 0.02254 0.07413 0.24343 1.17441 0.81408 0.75339 0.53608 0.92095 0.93109 0.75139 -0.02078 0.11712 0.24606 1.17432 0.81413 0.74631 0.53817 0.93062 0.90258 0.80195 0.15788 0.02804 0.28729 1.17431 0.81413 0.74576 0.53796 0.93591 0.89614 0.80409 0.15182 0.03254 0.28881 1.17435 0.81432 0.74821 0.68615 0.70519 0.96601 0.96362 0.06270 0.22876 0.18789 1.17435 0.81432 0.74828 0.68588 0.69241 0.97870 0.96381 0.05925 0.23170 0.18788 0.51810 0.26657 0.51776 0.26226 0.51313 0.24015 0.51157 0.23741 0.51616 0.25620 0.51793 0.25911 0.51641 0.26164 0.51642 0.26333 0.51559 0.24194 0.51554 0.24248 0.51177 0.26803 0.51177 0.26803 0.51309 0.24234 0.51311 0.24235 0.51173 0.26782 0.51174 0.26783 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.274383 -0.272448 0.536426 0.530592 -0.333176 -0.313365 -0.527148 -0.540089 -0.438131 -0.419599 0.331272 0.326462 -0.226785 -0.223806 -0.381291 -0.381479 -0.537191 -0.536573 0.215329 0.219985 0.246719 0.251026 0.227643 0.222965 0.221949 0.220251 0.242476 0.241974 0.220200 0.220203 0.244572 0.244540 0.220449 0.220432 0.00000 -3.99111377e-02 2.81595507e-01 -2.86457858e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1014 0.7157 -0.0073 0.7229 -58.0067 -98.3125 -113.9725 3.6278 -0.2451 -0.2423 32.0905 -8.2152 -23.8753 3.6278 -0.2451 -0.2423 20.2259 15.7040 1.1642 -13.0989 -50.9049 0.9301 1.1064 -8.6890 -0.1930 0.2383 -7154.3669 -1282.7275 -137.4279 63.6292 6.1260 4.1143 6.4528 19.0273 10.0862 -1669.2029 -1776.6079 -276.7798 -1.7955 4.6968 -7.0160 0 -768.6980534 3.942E-9 9.132E-6 23.8585117,-6.1078284,-17.7506833,2.6972157,-0.18225,-0.1801515 C01 [X(C16H16O2)] -0.0399111 0.2815955 -0.0028646 @ -0.000004577 -0.000013212 0.000000032 0.000014200 -0.000015836 0.000007392 0.000016407 0.000025431 -0.000004364 -0.000020095 0.000000372 -0.000001630 -0.000025530 -0.000000437 0.000009402 0.000024111 -0.000004869 0.000000798 -0.000025759 -0.000029689 0.000001556 0.000019708 -0.000017829 -0.000001493 0.000000655 -0.000002204 -0.000003381 0.000014119 0.000008090 0.000001642 0.000020632 0.000021131 -0.000001426 -0.000020361 0.000024299 -0.000002164 0.000002556 -0.000002119 0.000002214 -0.000008931 -0.000005719 -0.000000109 -0.000007642 0.000001187 -0.000002946 0.000007702 0.000000647 0.000000947 -0.000004360 0.000002809 -0.000001644 -0.000007456 -0.000001936 -0.000007956 0.000002959 -0.000002375 0.000002302 -0.000001938 0.000001989 -0.000005394 0.000001895 0.000007116 0.000001958 -0.000004796 0.000003281 -0.000000440 -0.000000449 0.000000274 0.000001972 0.000003565 -0.000001851 -0.000003107 0.000000316 0.000001841 0.000000266 0.000001052 0.000001157 0.000001728 0.000003742 0.000003431 0.000002339 -0.000004442 -0.000001809 0.000000661 0.000000368 -0.000000278 0.000001061 0.000000452 0.000001024 -0.000001039 0.000001096 0.000001961 -0.000001816 -0.000000260 -0.000001485 0.000000548 0.000001587 -0.000004346 0.000000444 -0.000000526 -0.000000043 0.000001642 224.1699999999999 AuxInfo=1/0/N:17,18,13,14,9,10,15,16,5,6,7,8,3,4,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s3;s4;s1s7;s2s8;s9;s10;s11s13;s12s14;s1;s2;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000232965 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,13,14,9,10,15,16,5,6,7,8,3,4,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s3;s4;s1s7;s2s8;s9;s10;s11s13;s12s14;s1;s2;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29879.inp" -scrdir="/scratch/" chk=000232965-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 000232965 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000040 0.000012 0.010254 0.003036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.005541e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.2390228692 212 496 212 64 64 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 34 34 34 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,14,9,10,15,16,5,6,7,8,3,4,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s3;s4;s1s7;s2s8;s9;s10;s11s13;s12s14;s1;s2;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.329901 0.000000 3.699278 7.389060 0.000000 6.728888 3.703236 3.922106 0.000000 4.920775 6.157871 1.473007 2.540267 0.000000 5.289105 4.857908 2.543060 1.472833 1.369723 0.000000 2.376841 7.601540 1.419584 4.546369 2.544761 3.073867 0.000000 7.284075 2.379349 5.022387 1.418638 3.780880 2.483077 5.348579 0.000000 4.220515 8.639231 1.428062 5.029207 2.493388 3.792738 2.444479 6.259886 0.000000 7.792613 4.228912 4.550951 1.429618 3.078548 2.555601 5.482392 2.444745 5.355683 0.000000 1.405894 8.962806 2.461225 5.956212 3.830720 4.483384 1.412122 6.744041 2.817944 6.850049 0.000000 8.697337 1.405178 6.331568 2.467689 4.999576 3.795393 6.746843 1.414732 7.492354 2.827418 8.148020 0.000000 3.756802 9.851239 2.463364 6.327046 3.793121 4.998264 2.818400 7.480972 1.406956 6.744937 2.436225 8.768977 0.000000 9.114294 3.758509 5.952704 2.457610 4.479732 3.828671 6.840463 2.808957 6.745284 1.404733 8.223484 2.435816 8.140156 0.000000 2.497109 10.015756 2.863288 6.738454 4.335386 5.297751 2.461410 7.709680 2.455203 7.410323 1.419270 9.077726 1.414181 8.813653 0.000000 9.538153 2.497362 6.738813 2.864140 5.296346 4.335938 7.406962 2.456052 7.715179 2.461568 8.818112 1.416050 9.073144 1.417383 9.583170 0.000000 1.463806 10.780608 4.913901 8.170967 6.244051 6.719341 3.718706 8.747873 5.126923 9.192758 2.454794 10.161130 4.297710 10.533715 2.884990 10.992736 0.000000 10.791797 1.463892 8.736966 4.917905 7.440368 6.194004 9.027122 3.720187 9.933616 5.135748 10.400386 2.452460 11.189359 4.302138 11.420468 2.886389 12.243632 0.000000 5.839315 6.483658 2.172514 2.784122 1.099239 2.127982 3.480026 4.179461 2.622383 2.769275 4.633732 5.196866 4.027714 4.138209 4.868662 5.194570 7.085903 7.642052 0.000000 4.684675 4.831875 2.788352 2.175623 2.127757 1.099365 2.769675 2.618474 4.193049 3.493245 4.142370 4.032194 5.196439 4.633216 5.197339 4.871749 6.146634 6.260329 3.097813 0.000000 2.532679 6.880101 2.200381 4.222850 2.816369 2.823067 1.094207 4.761436 3.452794 5.372408 2.150668 6.176094 3.911834 6.644635 3.433831 7.008984 3.993841 8.332774 3.889053 2.152886 0.000000 6.784092 2.546749 5.083313 2.190577 4.069586 2.699944 5.110276 1.095725 6.434388 3.448630 6.443928 2.160372 7.530213 3.904347 7.555258 3.434955 8.236889 4.007716 4.704131 2.363376 4.339932 0.000000 5.316518 8.761323 2.185020 5.064664 2.689244 4.058789 3.438379 6.408085 1.096284 5.089908 3.914225 7.515289 2.173659 6.420084 3.445800 7.534167 6.200940 9.966541 2.345958 4.696747 4.366197 6.758730 0.000000 7.717558 5.323340 4.203814 2.195778 2.806789 2.807340 5.346370 3.443506 4.745541 1.094477 6.629566 3.921755 6.152495 2.163922 6.988247 3.445185 9.050789 6.205021 2.134277 3.881541 5.457499 4.366989 4.300836 0.000000 4.658008 10.797886 3.454177 7.200197 4.663632 5.942010 3.914199 8.419318 2.171017 7.468457 3.429057 9.663083 1.095799 8.838098 2.170910 9.862948 4.956753 12.102781 4.701645 6.229422 5.007574 8.537087 2.500255 6.763039 0.000000 9.954428 4.658111 6.612323 3.449244 5.159333 4.718542 7.628349 3.904996 7.229950 2.167268 8.976419 3.426581 8.636900 1.096041 9.440033 2.170991 11.345066 4.959071 4.614084 5.608813 7.538719 5.000342 6.751868 2.484609 9.233228 0.000000 2.789943 11.054188 3.956957 7.824744 5.428801 6.377300 3.458723 8.768799 3.441928 8.502709 2.197684 10.146540 2.177519 9.906383 1.093727 10.673407 2.583521 12.470263 5.937510 6.224225 4.339473 8.568810 4.342276 8.064308 2.495251 10.523622 0.000000 10.621500 2.794689 7.821042 3.957794 6.370790 5.429722 8.500545 3.456050 8.765650 3.445573 9.911800 2.196164 10.134697 2.179407 10.670365 1.093786 12.078132 2.590093 6.210879 5.946507 8.090332 4.345997 8.535081 4.336063 10.900944 2.492414 11.761487 0.000000 2.133988 11.288892 5.148607 8.559187 6.522502 7.103319 4.090887 9.209139 5.182086 9.510307 2.780261 10.617885 4.224760 10.867657 2.871726 11.391804 1.107710 12.744976 7.289870 6.611482 4.495881 8.752785 6.210891 9.299814 4.751420 11.636867 2.377883 12.479015 0.000000 2.134048 11.287852 5.149629 8.559540 6.523468 7.103660 4.091712 9.208706 5.183235 9.511405 2.780896 10.617522 4.225769 10.868654 2.872441 11.392130 1.107710 12.743777 7.291214 6.611182 4.496631 8.751651 6.212128 9.301545 4.752404 11.638319 2.378272 12.479353 1.809634 0.000000 2.047361 10.987264 5.731913 8.677787 6.966754 7.268898 4.423865 9.099674 6.105086 9.799723 3.330850 10.497544 5.363635 11.096574 3.957885 11.434782 1.099956 12.448625 7.883069 6.563773 4.455673 8.473791 7.193236 9.759460 6.053123 11.965966 3.677305 12.504524 1.804380 1.804318 0.000000 11.179135 2.047716 9.427541 5.736189 8.205462 6.902456 9.579365 4.426791 10.686581 6.113978 10.914457 3.329341 11.890749 5.367689 12.014675 3.959179 12.608777 1.099901 8.506483 6.817747 8.796876 4.471907 10.799997 7.198446 12.843865 6.055303 13.037972 3.683842 13.143241 13.141443 12.722170 0.000000 11.218705 2.133515 9.001160 5.151005 7.664111 6.482704 9.378839 4.090222 10.139416 5.189295 10.762710 2.776390 11.424991 4.228748 11.727557 2.872191 12.672994 1.107683 7.775215 6.646616 8.741407 4.507184 10.103852 6.211972 12.302845 4.753310 12.787827 2.383368 13.216280 13.090851 12.919067 1.804764 0.000000 11.220036 2.133544 9.003653 5.152877 7.666553 6.484690 9.380634 4.091708 10.142612 5.191180 10.764705 2.777432 11.428234 4.230237 11.730267 2.873184 12.674392 1.107676 7.778031 6.648212 8.742387 4.508506 10.107471 6.213963 12.306490 4.754592 12.790591 2.383433 13.093510 13.217000 12.919870 1.804699 1.809432 0.000000 C16H16O2 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,14,9,10,15,16,5,6,7,8,3,4,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s3;s4;s1s7;s2s8;s9;s10;s11s13;s12s14;s1;s2;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0384642 0.1338745 0.1187708 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= 9870 NPrTT= 50512 LenC2= 8071 LenP2D= 25967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.05D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.454856131645 -768.544445378756 -0.089589247111 -768.672627864547 -0.128182485791 -768.682611163750 -0.009983299203 -768.696889098399 -0.014277934649 -768.697964648246 -0.001075549847 -768.697976207066 -0.000011558820 -768.697997382680 -0.000021175614 -768.698056459773 -0.000059077093 -768.698056531411 -0.000000071638 -768.698056739972 -0.000000208560 -768.698056813639 -0.000000073667 -768.698056834358 -0.000000020719 -768.698056834759 -0.000000000401 -768.698056834824 -0.000000000065 -768.698056834826 -0.000000000002 -768.698056835 16 7.647944441054e+02 -4.040235319031e+03 1.381503795222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736210. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 1.16D+03 2.83D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.57D+02 3.04D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 7.32D-01 8.90D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 2.59D-04 1.76D-03. 69 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 3.09D-08 1.64D-05. 14 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 2.93D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.35D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 493 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.975 -9.235 192.080 0.058 -0.006 80.837 669.152 -44.025 411.300 0.173 -0.032 120.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1901.200S 2017-12-15T02:20:45.000+01:00 -18.78992 -18.78957 -9.96278 -9.96212 -9.94967 -9.94960 -9.91672 -9.91671 -9.90700 -9.90699 -9.90515 -9.90424 -9.90387 -9.90338 -9.89866 -9.89813 -9.89808 -9.89743 -0.96534 -0.96503 -0.77949 -0.77417 -0.72301 -0.68849 -0.68457 -0.68432 -0.64258 -0.62980 -0.62888 -0.57609 -0.54633 -0.54095 -0.52512 -0.49845 -0.47313 -0.46795 -0.43425 -0.43301 -0.42931 -0.42345 -0.41088 -0.41085 -0.40273 -0.39059 -0.37976 -0.37679 -0.36624 -0.36151 -0.34168 -0.33653 -0.33608 -0.32253 -0.32051 -0.30841 -0.30249 -0.29553 -0.27815 -0.27736 -0.27688 -0.25790 -0.23491 -0.19486 -0.19190 -0.18051 -0.07848 -0.03086 -0.02760 -0.01262 0.03469 0.04556 0.04580 0.08962 0.09065 0.09273 0.09861 0.10085 0.10800 0.12253 0.12326 0.13561 0.14245 0.15020 0.15484 0.15973 0.16917 0.16934 0.16936 0.18485 0.18773 0.19089 0.20434 0.20866 0.22335 0.23057 0.23233 0.23251 0.23289 0.24691 0.26471 0.26766 0.27789 0.28660 0.28894 0.28905 0.29253 0.30051 0.30593 0.31009 0.31246 0.32383 0.32550 0.33712 0.34373 0.35072 0.35698 0.35712 0.36598 0.36944 0.38028 0.38649 0.39048 0.39220 0.39904 0.40748 0.41276 0.41595 0.42354 0.42769 0.42826 0.43288 0.43829 0.44231 0.46683 0.48126 0.49059 0.49433 0.50235 0.51056 0.51445 0.52692 0.54831 0.56797 0.60014 0.60720 0.62384 0.63049 0.63376 0.65194 0.66443 0.68141 0.71594 0.72870 0.73930 0.76735 0.77578 0.78516 0.78961 0.79295 0.84615 0.85741 0.86074 0.90788 0.92482 0.92595 0.94436 0.96069 0.97190 0.99535 1.02737 1.03240 1.03883 1.04482 1.04494 1.04797 1.06674 1.07504 1.08791 1.09708 1.10687 1.12244 1.15159 1.19100 1.22189 1.23978 1.26627 1.28881 1.33741 1.35117 1.36526 1.45970 1.48221 1.50270 1.78162 1.78782 22.26051 22.40304 22.50912 22.51356 22.51582 22.54348 22.54853 22.56137 22.63256 22.64319 22.69340 22.71869 22.73692 22.76996 22.78145 22.80827 41.55933 41.56096 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.274379 -0.272452 0.536455 0.530620 -0.333185 -0.313372 -0.527186 -0.540087 -0.438124 -0.419629 0.331255 0.326485 -0.226782 -0.223805 -0.381288 -0.381502 -0.537182 -0.536572 0.215330 0.219986 0.246722 0.251029 0.227644 0.222968 0.221949 0.220252 0.242480 0.241978 0.220199 0.220200 0.244572 0.244540 0.220449 0.220432 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 O O C C C C C C C C C C C C C C C C -0.274379 -0.272452 0.536455 0.530620 -0.117854 -0.093386 -0.280464 -0.289058 -0.210480 -0.196662 0.331255 0.326485 -0.004832 -0.003554 -0.138807 -0.139523 0.147789 0.148848 0.00000 3.73763236e-02 -2.81965735e-01 1.05754737e-03 3.85975436e+02 -9.23520436e+00 1.92080226e+02 5.82395676e-02 -6.48774733e-03 8.08373375e+01 -3.0997 -2.6782 -0.0008 0.0006 0.0010 6.3639 17.7669 44.2371 48.5646 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5511 44.2215 48.5604 73.0814 99.3388 109.9550 146.6039 195.7374 204.4990 207.5488 234.0206 237.7042 260.8357 268.1788 284.1210 293.6278 393.0523 438.2847 440.9445 460.2362 491.6556 527.4919 555.0347 557.9159 573.1264 620.1223 640.2639 686.2019 697.5788 719.8098 764.4295 777.5445 785.9605 854.3568 869.1107 878.7372 889.6873 895.9721 914.9441 916.1072 964.1279 966.2226 979.9403 982.2077 987.9346 1013.3368 1020.9985 1093.7373 1096.0439 1110.7016 1112.9229 1144.2529 1151.0968 1164.2103 1167.7197 1186.7352 1194.8575 1238.7439 1255.4705 1284.7358 1298.2395 1321.1887 1331.7147 1392.9524 1397.2994 1427.7341 1433.3161 1440.6822 1450.8158 1465.9168 1467.2708 1473.1511 1475.4625 1476.5140 1485.4819 1578.0216 1581.2403 1611.5355 1618.6561 1649.5898 2957.2788 2957.5494 3044.3539 3044.5483 3092.6888 3102.9236 3123.3369 3123.7911 3125.0302 3128.9197 3145.8150 3146.4501 3153.9155 3158.2063 3168.8884 3169.2899 4.5341 3.7147 4.8794 3.3519 3.5481 3.0137 5.0589 1.6672 1.7941 5.4831 2.0976 3.3375 1.7053 1.7806 3.4485 4.1515 4.8466 4.9466 2.8423 3.0137 4.9638 6.1399 5.1944 4.4341 3.9692 4.3514 6.3576 1.8535 1.7369 6.5830 5.5798 1.5039 1.5937 1.4671 1.4708 1.5081 1.6793 4.5769 2.0491 4.5224 1.3139 1.3361 5.9706 6.1093 1.1501 4.1921 3.1289 1.7398 1.6520 1.2604 1.2584 1.6254 1.4328 1.4647 1.4482 1.1935 1.3651 2.3615 1.8809 1.7898 1.6806 1.5794 1.3097 7.7064 7.0205 1.8060 1.2770 1.6314 2.1309 1.0503 1.0501 1.2501 1.2474 1.5367 2.6286 5.6920 5.5358 6.2586 6.5838 5.3584 1.0331 1.0331 1.1038 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