Gaussian 09 GINC-KIMIK2076 CBGUSER 000087757 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 223.1003609999999 0 1 AuxInfo=1/0/N:16,10,15,7,13,11,12,8,9,14,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,9.3,12.3,13.1,16.4/rA:31P4OOO1C3CCC3C3CC3C3C3CC2C2HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s5;s5;s7;s8;s9;s11s12;s3;s14;s15;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6443.inp" -scrdir="/scratch/" chk=000087757.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000087757 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 31 16 16 16 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 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 2 3 4 5 6 14 8 9 7 17 18 10 19 20 11 21 12 22 23 24 25 13 26 13 27 28 15 29 30 16 31 1.6262 1.6264 1.5063 1.7624 1.4176 1.4175 1.3969 1.3969 1.521 1.0951 1.0939 1.5182 1.0966 1.0965 1.3948 1.0861 1.3949 1.0863 1.0947 1.0944 1.0947 1.3948 1.0861 1.395 1.086 1.086 1.4633 1.0947 1.0947 1.2004 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 8 2 2 2 7 7 17 6 6 6 10 10 19 5 5 11 5 5 12 7 7 7 23 23 24 8 8 13 9 9 13 11 11 12 3 3 3 15 15 29 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 6 14 8 9 9 7 17 18 17 18 18 10 19 20 19 20 20 11 21 21 12 22 22 23 24 25 24 25 25 13 26 26 13 27 27 12 28 28 15 29 30 29 30 30 100.1588 112.3697 106.0557 112.3591 106.0656 118.097 118.694 118.6895 120.1582 120.1258 119.716 108.8618 108.8571 109.9343 110.6183 109.9545 108.6007 111.8392 109.6022 109.5789 109.8361 109.8668 105.9456 120.1417 120.4617 119.3966 120.1399 120.3396 119.5205 110.9947 110.2811 110.993 108.0772 108.3039 108.0846 120.0058 120.0034 119.9908 119.996 120.006 119.998 120.0005 120.0044 119.9951 110.5021 109.0677 108.9134 110.1285 109.996 108.1847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 14 15 14 15 15 16 15 16 16 31 16 31 27 27 27 27 -1 -1 -2 -2 180.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9889 179.9564 180.0076 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 9 9 1 1 8 8 2 2 2 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 21 21 5 5 22 22 8 8 26 26 9 9 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 14 14 14 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 6 6 14 14 14 8 9 8 9 8 9 7 17 18 15 29 30 11 21 11 21 12 22 12 22 10 19 20 10 19 20 10 19 20 23 24 25 23 24 25 23 24 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 28 170.1308 -70.4193 60.0023 69.8824 -49.5752 -179.9969 -127.0451 52.9081 127.0598 -52.9871 0.0102 179.9634 179.9951 59.3372 -59.5058 -179.9969 -58.8005 59.0701 179.9742 0.0015 0.0209 -179.9519 -179.9691 0.0013 -0.0157 179.9547 -179.3803 -57.3221 58.5387 -59.812 62.2462 178.107 60.133 -177.8088 -61.948 60.2395 179.9846 -60.262 -61.6845 58.0606 177.814 -177.8447 -58.0996 61.6538 -0.0187 -179.9917 179.9544 -0.0186 0.0084 179.9892 -179.9623 0.0186 0.0113 -179.9918 179.9843 -0.0188 -0.0061 179.997 -179.987 0.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 186 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7667 LenP2D= 24390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.48D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00116 0.00450 0.00468 0.00610 0.01918 0.02088 0.02135 0.02148 0.02153 0.02153 0.02157 0.02158 0.02182 0.02185 0.02626 0.03407 0.03832 0.03991 0.05006 0.05549 0.05607 0.05653 0.06141 0.07096 0.08243 0.08354 0.08954 0.10634 0.10826 0.11502 0.11665 0.12072 0.12627 0.13613 0.13882 0.14480 0.15901 0.15961 0.15978 0.16000 0.16003 0.16027 0.16074 0.16105 0.16227 0.17391 0.19960 0.20998 0.21901 0.22009 0.22223 0.22988 0.23994 0.24788 0.27493 0.28235 0.30772 0.32544 0.33378 0.34103 0.34119 0.34224 0.34263 0.34274 0.34324 0.34381 0.34546 0.35233 0.35259 0.35267 0.35276 0.35334 0.36596 0.37891 0.38241 0.39904 0.42210 0.42243 0.44248 0.45155 0.46213 0.46312 0.46543 0.48150 0.67449 1.04177 RFO step: Lambda=-3.82756890D-08. 1 2 3 0.00188438 0.00000210 0.00000000 0.00000084 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 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 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 3.30847 3.27985 3.01728 3.47846 2.81646 2.82182 2.67204 2.67196 2.89411 2.09270 2.09326 2.92066 2.09099 2.09004 2.66956 2.07047 2.66799 2.06799 2.09003 2.08700 2.09029 2.67266 2.06945 2.67491 2.06941 2.07057 2.76633 2.09231 2.09247 2.32834 2.03141 1.71521 1.96980 1.89942 2.06931 1.75430 2.02113 2.06700 2.04597 2.05452 2.11046 2.11817 1.87623 1.90958 1.88590 1.94814 1.93703 1.90563 1.94386 1.90109 1.90053 1.92438 1.92375 1.86844 2.07922 2.08940 2.11454 2.07748 2.09839 2.10725 1.94353 1.93265 1.94223 1.88093 1.88193 1.87992 2.09526 2.09052 2.09740 2.09722 2.09011 2.09584 2.09901 2.09211 2.09206 1.88903 1.90086 1.90293 1.93364 1.93175 1.90510 3.17540 3.13317 3.12850 3.14827 -2.63860 -0.44212 1.82689 1.10225 -1.02262 3.03991 -2.15728 0.97452 2.33542 -0.81597 0.08325 -3.06814 2.59992 0.48144 -1.59152 -3.09134 -0.98782 1.08940 3.12654 -0.02253 -0.00521 3.12891 -3.12827 0.02578 0.00316 -3.12598 3.08754 -1.06945 0.96253 -1.10148 1.02471 3.05670 1.02863 -3.12837 -1.09639 1.04810 3.14063 -1.05216 -1.06452 1.02801 3.11840 -3.12360 -1.03107 1.05932 0.00277 3.14017 -3.13124 0.00616 0.00132 -3.13704 3.13039 -0.00796 0.00162 3.13943 -3.13577 0.00205 -0.00369 -3.14151 3.13465 -0.00316 -0.00003 0.00002 -0.00001 -0.00002 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00007 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00005 0.00002 -0.00002 0.00000 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00006 0.00004 0.00011 0.00000 -0.00008 -0.00001 0.00014 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00003 -0.00003 0.00006 -0.00006 0.00004 -0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00002 0.00000 -0.00005 0.00012 0.00060 0.00059 0.00069 0.00041 0.00041 0.00049 -0.00094 -0.00084 -0.00087 -0.00077 -0.00080 -0.00070 0.00107 0.00110 0.00114 -0.00107 -0.00109 -0.00111 0.00013 0.00014 0.00003 0.00005 -0.00013 -0.00014 -0.00003 -0.00004 0.00042 0.00035 0.00034 0.00043 0.00036 0.00035 0.00037 0.00030 0.00029 -0.00013 -0.00015 -0.00015 -0.00007 -0.00008 -0.00009 -0.00007 -0.00008 -0.00009 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00015 0.00012 -0.00002 -0.00005 0.00001 -0.00002 0.00000 0.00000 -0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00019 -0.00007 -0.00005 -0.00002 0.00012 -0.00010 0.00004 0.00000 -0.00004 -0.00014 -0.00007 0.00003 0.00001 0.00016 0.00001 -0.00003 -0.00009 0.00013 -0.00003 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00001 -0.00007 0.00000 0.00006 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00008 -0.00019 -0.00176 -0.00187 -0.00172 0.00092 0.00098 0.00109 -0.00042 -0.00034 -0.00038 -0.00029 -0.00024 -0.00015 0.00057 0.00068 0.00069 -0.00060 -0.00063 -0.00067 0.00020 0.00019 0.00011 0.00010 -0.00014 -0.00015 -0.00005 -0.00006 0.00103 0.00092 0.00093 0.00086 0.00075 0.00076 0.00100 0.00088 0.00089 -0.00026 -0.00028 -0.00026 -0.00011 -0.00013 -0.00011 -0.00010 -0.00012 -0.00010 -0.00011 -0.00002 -0.00010 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00005 0.00007 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00023 0.00017 -0.00001 -0.00007 0.00001 -0.00007 0.00000 0.00000 -0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00013 0.00006 0.00030 -0.00007 -0.00013 -0.00004 0.00026 -0.00015 0.00003 0.00000 -0.00004 -0.00017 -0.00004 0.00005 -0.00002 0.00022 -0.00005 0.00001 -0.00013 0.00014 -0.00008 0.00007 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00008 -0.00001 0.00010 0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00004 0.00006 -0.00004 0.00003 -0.00006 0.00002 -0.00001 0.00003 -0.00007 -0.00115 -0.00129 -0.00103 0.00133 0.00139 0.00158 -0.00136 -0.00118 -0.00125 -0.00106 -0.00104 -0.00086 0.00164 0.00178 0.00183 -0.00168 -0.00172 -0.00178 0.00033 0.00033 0.00014 0.00014 -0.00027 -0.00029 -0.00008 -0.00010 0.00145 0.00127 0.00127 0.00129 0.00111 0.00111 0.00137 0.00118 0.00119 -0.00040 -0.00043 -0.00041 -0.00018 -0.00021 -0.00020 -0.00017 -0.00020 -0.00019 -0.00011 -0.00003 -0.00012 -0.00004 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00007 -0.00006 -0.00001 0.00004 0.00000 0.00002 -0.00002 3.30824 3.28001 3.01728 3.47839 2.81647 2.82175 2.67204 2.67196 2.89406 2.09269 2.09325 2.92066 2.09099 2.09000 2.66955 2.07047 2.66798 2.06799 2.09002 2.08699 2.09027 2.67264 2.06944 2.67490 2.06940 2.07056 2.76634 2.09231 2.09248 2.32834 2.03140 1.71508 1.96986 1.89972 2.06924 1.75416 2.02110 2.06725 2.04582 2.05455 2.11046 2.11813 1.87606 1.90954 1.88596 1.94812 1.93724 1.90558 1.94386 1.90095 1.90067 1.92430 1.92381 1.86844 2.07924 2.08939 2.11452 2.07749 2.09837 2.10725 1.94345 1.93263 1.94233 1.88096 1.88194 1.87989 2.09527 2.09050 2.09741 2.09723 2.09010 2.09585 2.09900 2.09211 2.09207 1.88908 1.90082 1.90299 1.93360 1.93178 1.90504 3.17542 3.13315 3.12854 3.14820 -2.63975 -0.44340 1.82586 1.10358 -1.02123 3.04149 -2.15864 0.97333 2.33417 -0.81704 0.08221 -3.06900 2.60156 0.48322 -1.58969 -3.09302 -0.98954 1.08762 3.12686 -0.02220 -0.00507 3.12906 -3.12854 0.02548 0.00309 -3.12608 3.08900 -1.06819 0.96380 -1.10019 1.02582 3.05781 1.02999 -3.12719 -1.09520 1.04771 3.14020 -1.05257 -1.06470 1.02780 3.11821 -3.12377 -1.03128 1.05913 0.00266 3.14014 -3.13136 0.00612 0.00130 -3.13703 3.13040 -0.00793 0.00164 3.13950 -3.13582 0.00203 -0.00365 -3.14151 3.13467 -0.00318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000011 0.006363 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.286802e-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 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 2 3 4 5 6 14 8 9 7 17 18 10 19 20 11 21 12 22 23 24 25 13 26 13 27 28 15 29 30 16 31 1.7508 1.7356 1.5967 1.8407 1.4904 1.4932 1.414 1.4139 1.5315 1.1074 1.1077 1.5455 1.1065 1.106 1.4127 1.0956 1.4118 1.0943 1.106 1.1044 1.1061 1.4143 1.0951 1.4155 1.0951 1.0957 1.4639 1.1072 1.1073 1.2321 1.075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 8 2 2 2 7 7 17 6 6 6 10 10 19 5 5 11 5 5 12 7 7 7 23 23 24 8 8 13 9 9 13 11 11 12 3 3 3 15 15 29 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 6 14 8 9 9 7 17 18 17 18 18 10 19 20 19 20 20 11 21 21 12 22 22 23 24 25 24 25 25 13 26 26 13 27 27 12 28 28 15 29 30 29 30 30 98.2744 112.8612 108.8286 118.5626 100.5137 115.8024 118.4301 117.2255 117.7152 120.9204 121.362 107.5001 109.4107 108.0542 111.6202 110.9835 109.1848 111.3749 108.9243 108.8922 110.259 110.2226 107.0539 119.1305 119.7137 121.1544 119.0306 120.229 120.7365 111.3562 110.7326 111.2814 107.7692 107.8269 107.7117 120.0497 119.7779 120.172 120.1621 119.7546 120.083 120.2644 119.8691 119.8662 108.2336 108.9112 109.0297 110.7895 110.6811 109.1542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 14 15 14 15 16 15 16 31 16 27 27 27 -1 -1 -2 181.9372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5172 179.25 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 9 9 1 1 8 8 2 2 2 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 21 21 5 5 22 22 8 8 26 26 9 9 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 14 14 14 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 6 6 14 14 14 8 9 8 9 8 9 7 17 18 15 29 30 11 21 11 21 12 22 12 22 10 19 20 10 19 20 10 19 20 23 24 25 23 24 25 23 24 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 -151.1804 -25.3314 104.673 63.1542 -58.5918 174.174 -123.6028 55.8356 133.8098 -46.7518 4.77 -175.7916 148.9645 27.5842 -91.1876 -177.1208 -56.5978 62.4178 179.1374 -1.2908 -0.2984 179.2735 -179.2365 1.4769 0.1812 -179.1053 176.9032 -61.2752 55.1489 -63.1099 58.7116 175.1357 58.9361 -179.2424 -62.8183 60.0519 179.9448 -60.2843 -60.9925 58.9004 178.6714 -178.9691 -59.0762 60.6947 0.1587 179.9185 -179.4068 0.353 0.0754 -179.739 179.3583 -0.4561 0.0927 179.8762 -179.6661 0.1174 -0.2116 -179.9951 179.6022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.1003609999999 AuxInfo=1/0/N:16,10,15,7,13,11,12,8,9,14,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,9.3,12.3,13.1,16.4/rA:31P4OOO1C3CCC3C3CC3C3C3CC2C2HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s5;s5;s7;s8;s9;s11s12;s3;s14;s15;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626185 0.000000 1.626364 2.494493 0.000000 1.506335 2.603468 2.603459 0.000000 1.762403 2.708477 2.708792 2.806372 0.000000 2.620626 1.417586 3.841695 3.258929 3.180669 0.000000 3.930595 2.391063 4.835400 4.600330 4.538700 1.521022 0.000000 2.744311 3.829703 3.830104 3.175948 1.396941 3.999843 5.451263 0.000000 2.743820 3.179867 3.180837 4.062499 1.396878 3.631879 4.685091 2.416049 0.000000 5.134489 3.746754 6.231814 5.634185 5.490625 2.517201 1.518150 6.157658 5.635052 0.000000 4.043471 4.973686 4.974355 4.570022 2.419416 4.992697 6.336189 1.394768 2.789755 6.874974 0.000000 4.043264 4.492602 4.493749 5.225272 2.419476 4.703123 5.690495 2.789764 1.394926 6.411121 2.415993 0.000000 4.556129 5.243695 5.244732 5.430782 2.793727 5.290295 6.440505 2.415865 2.416089 6.989828 1.394751 1.394990 0.000000 2.620666 3.076762 1.417518 3.087735 4.054143 4.462810 5.210700 5.114748 4.550307 6.671521 6.331975 5.885627 6.658460 0.000000 3.895291 4.339580 2.367185 4.458260 5.044645 5.753666 6.372655 6.129021 5.281120 7.874766 7.215137 6.510453 7.380418 1.463296 0.000000 5.019035 5.451240 3.428600 5.617909 6.004475 6.864781 7.406125 7.080635 6.082731 8.920167 8.068109 7.208427 8.124636 2.663653 1.200358 0.000000 2.848724 2.052355 4.255185 2.943621 3.568946 1.095059 2.164652 4.093526 4.332099 2.773368 5.174217 5.364993 5.725830 4.761583 6.162616 7.330290 0.000000 2.866253 2.064875 4.157226 3.665433 2.759471 1.093945 2.155440 3.447998 3.038445 2.765358 4.215481 3.887663 4.402574 5.049787 6.269412 7.337384 1.777662 0.000000 4.181023 2.622900 4.910336 4.667976 5.145831 2.152935 1.096580 6.104106 5.406416 2.153389 7.122979 6.535063 7.311669 4.979772 6.125710 7.152484 2.510974 3.060251 0.000000 4.187862 2.632016 4.823598 5.140913 4.623058 2.152605 1.096536 5.689639 4.448885 2.153746 6.462294 5.402082 6.337739 5.250424 6.230685 7.159235 3.066906 2.498262 1.750873 0.000000 2.893258 4.099871 4.100305 2.766812 2.160840 4.229898 5.742447 1.086052 3.404259 6.400022 2.147547 3.875772 3.395932 5.213703 6.326670 7.333207 4.043187 3.858368 6.281653 6.157515 0.000000 2.890348 2.945143 2.946647 4.368244 2.159716 3.587942 4.372091 3.403715 1.086322 5.473570 3.876049 2.149240 3.397294 4.175690 4.770415 5.507670 4.462915 3.184860 5.012213 3.933764 4.307581 0.000000 5.308751 4.074070 6.548146 5.514277 5.776210 2.781519 2.166554 6.271603 6.155125 1.094681 7.056074 6.952758 7.368263 6.925759 8.228159 9.332222 2.588379 3.133884 2.513574 3.070269 6.332963 6.124682 0.000000 6.037632 4.542993 6.989940 6.577680 6.453609 3.466124 2.157408 7.197153 6.480580 1.094433 7.890735 7.243122 7.911720 7.313217 8.431964 9.420464 3.774018 3.764673 2.479644 2.480336 7.472611 6.192858 1.771896 0.000000 5.314791 4.080468 6.483012 5.925886 5.309908 2.781666 2.166526 5.863995 5.322292 1.094671 6.379587 5.885513 6.389443 7.125956 8.308122 9.337909 3.137719 2.580228 3.070000 2.513782 6.208841 5.266706 1.774630 1.771972 0.000000 4.898378 5.885676 5.886389 5.176995 3.403338 5.805589 7.172156 2.154077 3.875867 7.583617 1.086113 3.400196 2.153928 7.200948 8.104278 8.957947 5.839333 5.030179 7.957284 7.383906 2.470977 4.962159 7.656968 8.623238 7.051434 0.000000 4.897985 5.151759 5.153181 6.181891 3.403321 5.358227 6.134133 3.875789 2.154175 6.822744 3.400125 1.086025 2.154147 6.492559 6.962418 7.542245 6.137847 4.536265 7.002574 5.670034 4.961792 2.473310 7.486953 7.545079 6.240556 4.297008 0.000000 5.642152 6.288630 6.289770 6.489271 3.879749 6.256811 7.335561 3.400041 3.400226 7.768189 2.153999 2.154114 1.086023 7.706733 8.364547 9.048076 6.692688 5.307620 8.256051 7.189314 4.291163 4.292814 8.163328 8.657444 7.067404 2.480740 2.480900 0.000000 2.847655 2.692125 2.054615 3.358375 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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 H 1S|2S|18 H 1S|2S|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 0.74218 1.22739 0.95301 1.02644 1.04323 0.12949 1.83212 1.83047 1.83389 0.16428 0.16529 0.16400 0.60109 0.57438 0.61134 0.34167 0.30351 0.14430 1.13218 0.85957 0.91635 0.95524 1.14705 1.08603 1.26397 0.37162 0.30195 0.48275 1.13220 0.85954 0.92159 0.94542 0.98055 1.23703 1.27347 0.20111 0.47336 0.49041 1.13252 0.85916 0.95210 0.99528 1.18228 1.18574 1.02425 0.46660 0.47424 0.33688 1.17420 0.81397 0.73495 0.58815 0.89254 0.85385 0.94002 0.06311 0.17631 -0.04463 1.17434 0.81421 0.74746 0.58982 0.79464 0.85580 0.96901 0.07282 0.05477 0.16211 1.17424 0.81425 0.72749 0.58825 0.90358 0.86877 0.91260 0.13299 0.08318 0.17482 1.17438 0.81399 0.75633 0.53940 0.86727 0.78943 0.96486 0.04070 0.13986 0.23546 1.17437 0.81398 0.75660 0.52926 0.88910 0.80434 0.93124 0.11709 0.16072 0.07418 1.17420 0.81439 0.72573 0.67066 0.89322 0.90724 0.92816 0.15809 0.18935 0.22092 1.17438 0.81411 0.75705 0.50444 0.88388 0.80770 0.93474 0.12316 0.18514 0.02028 1.17438 0.81410 0.75659 0.50754 0.87150 0.80405 0.95058 0.03884 0.15365 0.15018 1.17441 0.81410 0.75994 0.52249 0.88847 0.80097 0.92678 0.15582 0.20457 -0.02240 1.17425 0.81427 0.74547 0.62440 0.73342 0.94213 0.98213 0.01504 0.13306 0.15094 1.17453 0.81391 0.76019 0.24102 0.88535 0.84038 0.83585 0.03618 0.10211 0.10111 1.17452 0.81407 0.74061 0.53685 0.88397 0.84114 0.85238 0.18582 0.21259 0.21684 0.51970 0.25172 0.52150 0.27034 0.51604 0.26252 0.51647 0.26876 0.51510 0.19770 0.51745 0.20610 0.51453 0.27029 0.51467 0.25690 0.51495 0.27439 0.51878 0.23737 0.51899 0.23719 0.51934 0.23793 0.51286 0.23641 0.51115 0.22997 0.50338 0.22084 -3.1761 0.3233 -2.7461 4.2110 -88.3756 -95.1434 -105.1656 3.9593 -2.6321 0.3620 7.8526 1.0848 -8.9374 3.9593 -2.6321 0.3620 23.5914 -10.5356 -46.2917 -14.7762 -54.6218 -17.8867 -13.9434 -25.6048 -8.7253 7.9613 -2894.7627 -2464.5754 -731.8197 5.1224 -132.6878 51.9597 6.0010 -29.4879 9.7143 -844.0249 -589.3558 -506.6830 74.5507 -23.9880 16.9313 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 0 223.1003609999999 AuxInfo=1/0/N:16,10,15,7,13,11,12,8,9,14,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,9.3,12.3,13.1,16.4/rA:31P4OOO1C3CCC3C3CC3C3C3CC2C2HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s5;s5;s7;s8;s9;s11s12;s3;s14;s15;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.750768 0.000000 1.735620 2.636699 0.000000 1.596678 2.790449 2.865608 0.000000 1.840719 2.921232 2.750734 2.914819 0.000000 2.787661 1.490405 3.994637 3.144352 3.903757 0.000000 4.013823 2.437120 4.809870 4.407221 5.245678 1.531498 0.000000 2.794378 3.999122 3.919295 3.200660 1.413983 4.642350 6.119275 0.000000 2.839405 3.430901 3.140734 4.202138 1.413942 4.587192 5.719985 2.465687 0.000000 5.270983 3.826764 6.256263 5.359686 6.426147 2.541572 1.545545 7.094587 6.992079 0.000000 4.116741 5.171133 5.051996 4.609806 2.437159 5.808419 7.258823 1.412669 2.837680 8.191474 0.000000 4.145771 4.746812 4.475796 5.349253 2.435158 5.764509 6.927173 2.835103 1.411839 8.103623 2.453945 0.000000 4.649421 5.476375 5.276964 5.514121 2.809236 6.288801 7.611342 2.448847 2.450547 8.644761 1.414308 1.415502 0.000000 2.759262 3.133659 1.493244 3.451830 4.172285 4.286722 4.700337 5.297573 4.562898 6.127408 6.502453 5.920244 6.764584 0.000000 4.017213 4.383260 2.395964 4.810949 5.104511 5.629142 5.900562 6.274976 5.196502 7.363239 7.334774 6.438787 7.404927 1.463879 0.000000 5.174761 5.524113 3.484234 6.000828 6.079637 6.799397 6.982933 7.251668 5.991072 8.451356 8.204129 7.117642 8.145162 2.695553 1.232106 0.000000 2.803102 2.131829 4.150173 2.557117 4.107491 1.107408 2.195820 4.616903 5.063370 2.838157 5.884985 6.239435 6.588364 4.366225 5.802871 7.020106 0.000000 3.265097 2.114619 4.643172 3.681531 3.879970 1.107703 2.188031 4.448092 4.482633 2.795055 5.438137 5.466603 5.881775 5.178150 6.482262 7.630635 1.805429 0.000000 4.068284 2.674822 4.563852 4.368593 5.561983 2.160793 1.106504 6.510218 6.073632 2.190294 7.742914 7.381051 8.122352 4.125719 5.273592 6.329535 2.513712 3.092022 0.000000 4.361147 2.623113 4.959728 5.081901 5.365316 2.160002 1.106000 6.371063 5.563280 2.189451 7.391721 6.711554 7.539442 4.914548 5.945140 6.930517 3.095286 2.530400 1.779155 0.000000 2.893808 4.200563 4.204932 2.709259 2.176141 4.608654 6.126149 1.095647 3.451485 6.970358 2.190333 3.930568 3.449238 5.424667 6.525799 7.570063 4.325444 4.487007 6.466618 6.559366 0.000000 2.979067 3.204760 2.835654 4.525444 2.180557 4.519854 5.413266 3.453848 1.094335 6.794624 3.931923 2.184068 3.446710 4.090202 4.565290 5.285516 5.140448 4.555508 5.678909 5.111554 4.348454 0.000000 5.365412 4.187050 6.450361 5.121342 6.634650 2.812600 2.203841 7.157077 7.393711 1.105994 8.321624 8.525256 8.940629 6.273576 7.588473 8.721697 2.659417 3.159287 2.556798 3.115692 6.863803 7.301968 0.000000 6.153765 4.627063 6.953188 6.300527 7.363254 3.502899 2.194741 8.116762 7.833066 1.104392 9.211569 8.964165 9.594473 6.651899 7.775605 8.786662 3.844052 3.809740 2.533286 2.533589 8.027164 7.523287 1.785620 0.000000 5.592457 4.154107 6.737087 5.746185 6.470986 2.813359 2.203001 7.032110 6.978978 1.106132 7.996399 7.950609 8.413535 6.819583 8.070117 9.167173 3.219312 2.611991 3.115896 2.553042 6.954094 6.867567 1.787681 1.785076 0.000000 4.969447 6.070179 5.989486 5.192318 3.431084 6.555830 8.046557 2.175204 3.932779 8.859470 1.095105 3.446471 2.180914 7.407816 8.272929 9.150134 6.515161 6.129916 8.555672 8.253846 2.523409 5.027009 8.901749 9.914009 8.613207 0.000000 5.013282 5.422499 5.113904 6.326987 3.429329 6.488444 7.512220 3.930172 2.174189 8.716908 3.445654 1.095083 2.181016 6.486085 6.824695 7.363738 7.077365 6.176272 7.970314 7.151621 5.025622 2.514650 9.238867 9.505343 8.539525 4.350594 0.000000 5.745061 6.529850 6.327026 6.575093 3.904933 7.301561 8.606818 3.440438 3.441552 9.594682 2.178150 2.179193 1.095698 7.816132 8.386179 9.059358 7.618358 6.819121 9.160712 8.489210 4.355758 4.351310 9.911073 10.540196 9.292521 2.510387 2.510051 0.000000 2.949768 2.667627 2.127762 3.702934 4.476505 3.678362 3.801826 5.672397 4.810124 5.241538 6.896976 6.209171 7.123273 1.107203 2.125890 3.249977 3.902988 4.633646 3.157319 3.961690 5.811254 4.233378 5.481605 5.672284 5.981866 7.830450 6.734543 8.184793 0.000000 2.999196 3.617542 2.129345 3.142716 4.572359 4.524236 4.994916 5.486123 5.226327 6.278404 6.774162 6.564609 7.236469 1.107288 2.124606 3.249299 4.328357 5.475946 4.334504 5.424445 5.397190 4.930369 6.229963 6.832297 7.034805 7.574330 7.241034 8.301337 1.804580 0.000000 6.205529 6.545948 4.491590 7.048953 6.991906 7.836380 7.965263 8.154961 6.785969 9.432578 9.025247 7.814210 8.873478 3.770491 2.307053 1.074976 8.086344 8.651045 7.299522 7.849609 8.517397 6.045058 9.733029 9.714508 10.151760 9.970230 7.953746 9.728719 4.281601 4.279876 0.000000 0.4480864 0.3260394 0.2231710 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7569 LenP2D= 23787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.10D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1031.60878334215 -1031.51594270879 0.092840633356 -1031.84966595595 -0.333723247154 -1030.96687202564 0.882793930304 -1032.03910766146 -1.072235635818 -1032.08722435167 -0.048116690215 -1032.09137106181 -0.004146710138 -1032.09167738126 -0.000306319449 -1032.09179591664 -0.000118535382 -1032.09181069447 -0.000014777825 -1032.09193467477 -0.000123980303 -1032.09193446381 0.000000210962 -1032.09193501838 -0.000000554571 -1032.09193511318 -0.000000094804 -1032.09193514802 -0.000000034835 -1032.09193514954 -0.000000001519 -1032.09193514971 -0.000000000174 -1032.09193514976 -0.000000000054 -1032.09193514975 0.000000000017 -1032.09193515 19 1.029146764382e+03 -4.859312731115e+03 1.580081425921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24955628e+00 1.27208280e-01 -1.08038983e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 15 8 8 8 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 -0.016071808 -0.022670379 -0.014540384 0.021609387 0.030305782 -0.039054473 0.006750933 -0.037019247 -0.036943099 0.004315928 0.008210741 0.092127080 -0.013794996 -0.014624103 -0.006068596 -0.014436113 0.024372111 0.000578362 0.005752014 -0.001482823 -0.001860234 0.000437008 0.000277308 0.013474566 0.005344339 0.003319874 -0.011760349 -0.003269858 0.003256504 0.000114202 -0.006877133 -0.003318281 0.006954770 -0.000300769 -0.000133793 -0.010732971 -0.009439822 -0.006470816 -0.003299378 0.029303291 0.006937191 0.002547981 -0.044807827 0.029473454 0.029506338 0.041554729 -0.028494791 -0.028620590 -0.003225311 0.004031498 0.008837116 -0.010227331 -0.004338403 -0.002696766 0.005816301 0.001191125 0.003254631 0.000765278 -0.003830607 -0.005889914 0.003427814 0.001864836 0.006280428 0.004870633 0.002356632 -0.003678743 -0.002085186 0.002893301 0.006509863 -0.000600834 0.005736202 -0.002981840 -0.007243614 -0.001862435 -0.001738056 -0.003518555 -0.002162628 0.004434007 -0.000466988 -0.000711489 -0.006103125 -0.005198118 -0.003573073 -0.002069940 0.002951502 0.009117489 -0.002097662 0.003674121 0.000838313 0.008882194 0.004990988 -0.003489492 -0.003365417 0.092127080 0.016795926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1032.12811157835 -1032.12824172411 -0.000130145765 -1032.12824134211 0.000000382002 -1032.12822846395 0.000012878156 -1032.12822785937 0.000000604589 -1032.12822887119 -0.000001011820 -1032.12822885975 0.000000011440 -1032.12822895539 -0.000000095643 -1032.12822895579 -0.000000000401 -1032.12822895603 -0.000000000238 -1032.12822895607 -0.000000000042 -1032.12822895606 0.000000000011 -1032.12822896 12 1.027509884131e+03 -4.771138848248e+03 1.537298316781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.488144 -18.791798 -18.783268 -18.740446 -9.981938 -9.949566 -9.939243 -9.928448 -9.928168 -9.926436 -9.924299 -9.924265 -9.923125 -9.913919 -9.899955 -9.891035 -6.459401 -4.676430 -4.676012 -4.673627 -0.961493 -0.922478 -0.872450 -0.796094 -0.720441 -0.709219 -0.699709 -0.693980 -0.645542 -0.619535 -0.579824 -0.564402 -0.537531 -0.523412 -0.489984 -0.480873 -0.458768 -0.442801 -0.430501 -0.428003 -0.422598 -0.418044 -0.399821 -0.391652 -0.387870 -0.375638 -0.359929 -0.346450 -0.333509 -0.326397 -0.321056 -0.319621 -0.302549 -0.298415 -0.288779 -0.264553 -0.260357 -0.250724 -0.244823 -0.240222 -0.238774 -0.235709 -0.232774 -0.074056 -0.054868 -0.044651 -0.006418 0.004360 0.032202 0.040959 0.060801 0.073477 0.092065 0.096373 0.097296 0.107373 0.112840 0.118113 0.122702 0.127864 0.130594 0.136758 0.149257 0.155561 0.158406 0.169721 0.175428 0.182652 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166.689602 106.132759 29.117436 29.118046 29.118983 15.959585 15.959816 15.953607 15.954811 15.955052 15.956191 15.955703 15.956173 15.952523 15.956281 15.958114 15.957944 15.606292 14.669917 14.672914 14.673648 2.480685 2.637644 2.811204 1.516119 1.664192 1.571400 1.686436 1.623363 1.794984 1.655254 1.741744 1.476643 1.489300 1.621464 1.326943 1.204192 1.734107 1.352527 1.378005 1.124880 1.209993 1.406304 1.495109 1.194274 1.243727 1.787456 1.379416 1.006392 1.527838 1.496261 1.393275 1.390565 1.631559 1.851285 1.630232 1.967701 1.426535 1.326029 1.231022 1.572554 1.815248 2.183879 2.111408 1.590069 1.397612 2.509850 2.445477 1.347237 2.337201 2.256185 1.881134 1.566742 1.635521 1.529418 1.366990 1.310149 1.377498 1.444673 1.389294 1.282037 1.344666 1.330079 1.355166 1.309580 1.329632 0.936632 1.343659 1.317063 1.221787 1.568163 1.051774 1.041012 1.240444 1.851107 1.254227 1.301791 1.474752 1.213619 1.358405 1.178212 1.433946 1.257420 1.567839 1.439967 1.426839 1.283722 1.368398 1.381132 1.703921 1.687889 1.691233 1.744578 1.531834 1.475816 1.443844 1.769513 1.785897 1.760485 2.083092 1.701518 2.091204 1.958527 2.414569 1.777853 1.970789 2.469326 1.840872 2.075934 2.173080 2.156061 2.257322 2.169549 2.141183 2.003420 3.316602 2.087063 2.266102 2.580238 2.809826 2.631940 2.506961 2.391464 2.628131 2.705532 2.762387 3.325437 2.789206 3.051840 2.920663 2.897312 2.848907 2.858037 3.107700 3.001856 3.033074 2.994927 3.023821 2.957613 3.101419 2.611287 2.903036 2.593135 2.799627 2.720939 2.603975 2.785350 2.687524 2.744076 2.681133 2.660603 2.771847 3.253779 2.899343 3.008823 3.004688 4.763279 4.981660 5.280598 11.472629 11.519222 11.471826 25.508682 57.407105 57.376526 57.408993 57.407623 57.405897 57.381412 57.392811 57.393595 57.376216 57.395561 57.438798 57.382225 105.850657 105.848263 105.843759 431.522435 1.027509884131D+03 PT6250.500S 2017-06-16T13:00:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O 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 1.311910 -0.516700 -0.514682 -0.609062 -0.192482 -0.234975 -0.380172 -0.321681 -0.250874 -0.681970 -0.204889 -0.221403 -0.225164 -0.315094 0.209364 -0.458773 0.228574 0.208161 0.221441 0.214774 0.287200 0.276450 0.215181 0.228427 0.210661 0.243850 0.243813 0.242725 0.250728 0.258886 0.275773 0.00000 -9.94957 -9.93924 -9.92845 -9.92817 -9.92644 -9.92430 -9.92426 -9.92312 -9.91392 -9.89995 -9.89103 -6.45940 -4.67643 -4.67601 -4.67363 -0.96149 -0.92248 -0.87245 -0.79609 -0.72044 -0.70922 -0.69971 -0.69398 -0.64554 -0.61954 -0.57982 -0.56440 -0.53753 -0.52341 -0.48998 -0.48087 -0.45877 -0.44280 -0.43050 -0.42800 -0.42260 -0.41804 -0.39982 -0.39165 -0.38787 -0.37564 -0.35993 -0.34645 -0.33351 -0.32640 -0.32106 -0.31962 -0.30255 -0.29842 -0.28878 -0.26455 -0.26036 -0.25072 -0.24482 -0.24022 -0.23877 -0.23571 -0.23277 -0.07406 -0.05487 -0.04465 -0.00642 0.00436 0.03220 0.04096 0.06080 0.07348 0.09206 0.09637 0.09730 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.48814 -18.79180 -18.78327 -18.74045 -9.98194 -9.94957 -9.93924 -9.92845 -9.92817 -9.92644 -9.92430 -9.92426 -9.92312 -9.91392 -9.89995 -9.89103 -6.45940 -4.67643 -4.67601 -4.67363 -0.96149 -0.92248 -0.87245 -0.79609 -0.72044 -0.70922 -0.69971 -0.69398 -0.64554 -0.61954 -0.57982 -0.56440 -0.53753 -0.52341 -0.48998 -0.48087 -0.45877 -0.44280 -0.43050 -0.42800 -0.42260 -0.41804 -0.39982 -0.39165 -0.38787 -0.37564 -0.35993 -0.34645 -0.33351 -0.32640 -0.32106 -0.31962 -0.30255 -0.29842 -0.28878 -0.26455 -0.26036 -0.25072 -0.24482 -0.24022 -0.23877 -0.23571 -0.23277 -0.07406 -0.05487 -0.04465 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0.24793 0.51503 0.24987 0.50522 0.24218 0.50646 0.24226 0.49792 0.22569 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 P O O O 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 1.253888 -0.518117 -0.510289 -0.621431 -0.157089 -0.235353 -0.357338 -0.303651 -0.242210 -0.677387 -0.205593 -0.213613 -0.219437 -0.318013 0.211622 -0.448097 0.237923 0.203473 0.206023 0.217708 0.283689 0.270846 0.214902 0.225900 0.211325 0.237643 0.237296 0.235107 0.252607 0.251271 0.276392 0.00000 -6.61305158e-01 1.36034254e-01 -8.82726049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6809 0.3458 -2.2437 2.8247 -87.7956 -89.8161 -106.0110 6.5756 -2.6649 2.1614 6.7453 4.7247 -11.4701 6.5756 -2.6649 2.1614 73.9272 0.6139 -27.9553 -16.5447 -46.9508 -9.3485 9.0236 -26.4410 -12.6836 8.3452 -2565.3258 -3331.4067 -691.6313 -295.7368 -70.7882 -167.5352 -24.0917 90.1732 -39.4823 -912.0281 -538.1027 -646.1254 34.8582 35.8230 -69.3037 0 -1032.128229 4.409E-9 1.49E-5 5.0149785,3.512733,-8.5277115,4.8887702,-1.9812612,1.6069478 C01 [X(C12H15O3P1)] -0.6613052 0.1360343 -0.882726 @ -0.000021403 0.000017949 -0.000008476 -0.000001415 -0.000071372 0.000035743 -0.000012473 0.000011797 -0.000048708 -0.000001606 -0.000001677 -0.000006369 0.000032319 0.000011580 0.000021172 -0.000004854 0.000062455 -0.000007403 0.000002362 -0.000013690 -0.000004116 -0.000005263 -0.000001722 -0.000016873 -0.000006409 -0.000013310 -0.000007010 -0.000006211 0.000010529 0.000004903 0.000007344 -0.000009515 -0.000005564 0.000007972 0.000003042 0.000003475 -0.000001268 -0.000003348 -0.000000667 0.000019703 -0.000014010 0.000030027 0.000008564 0.000004352 0.000004616 0.000000478 0.000005080 0.000005739 -0.000015126 0.000015042 -0.000010033 0.000010891 -0.000025253 0.000001428 -0.000004263 0.000002549 0.000004549 -0.000005577 0.000004192 0.000007692 -0.000006038 -0.000001932 -0.000003412 0.000001998 0.000002727 0.000004060 -0.000005269 -0.000007571 -0.000004788 -0.000006392 -0.000000311 0.000001363 0.000000877 0.000004851 -0.000004127 0.000003241 -0.000000749 -0.000003434 0.000008131 -0.000001097 -0.000001161 0.000005691 -0.000000150 -0.000003486 0.000002527 -0.000004714 -0.000001391 -0.000009852 0.000008937 0.000002282 0.000001320 0.000005339 0.000009968 223.1003609999999 AuxInfo=1/0/N:16,10,15,7,13,11,12,8,9,14,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,9.3,12.3,13.1,16.4/rA:31P4OOO1C3CCC3C3CC3C3C3CC2C2HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s5;s5;s7;s8;s9;s11s12;s3;s14;s15;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000087757 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H15O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.1003609999999 0 1 AuxInfo=1/0/N:16,10,15,7,13,11,12,8,9,14,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,9.3,12.3,13.1,16.4/rA:31P4OOO1C3CCC3C3CC3C3C3CC2C2HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s5;s5;s7;s8;s9;s11s12;s3;s14;s15;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9703.inp" -scrdir="/scratch/" chk=000087757-Freq.chk nprocshared=8 mem=31GB #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 000087757 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 31 16 16 16 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 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 0.000051 0.099966 0.030920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.051675e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1174.2024205713 198 456 198 63 63 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 31 31 31 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 0 223.1003609999999 AuxInfo=1/0/N:16,10,15,7,13,11,12,8,9,14,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,9.3,12.3,13.1,16.4/rA:31P4OOO1C3CCC3C3CC3C3C3CC2C2HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s5;s5;s7;s8;s9;s11s12;s3;s14;s15;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.750768 0.000000 1.735620 2.636699 0.000000 1.596678 2.790448 2.865607 0.000000 1.840719 2.921232 2.750734 2.914819 0.000000 2.787661 1.490405 3.994637 3.144352 3.903758 0.000000 4.013823 2.437119 4.809869 4.407220 5.245678 1.531497 0.000000 2.794378 3.999122 3.919295 3.200660 1.413983 4.642350 6.119274 0.000000 2.839406 3.430902 3.140735 4.202138 1.413943 4.587193 5.719985 2.465687 0.000000 5.270983 3.826764 6.256263 5.359686 6.426147 2.541572 1.545545 7.094587 6.992080 0.000000 4.116741 5.171134 5.051996 4.609806 2.437159 5.808419 7.258823 1.412669 2.837680 8.191475 0.000000 4.145770 4.746813 4.475796 5.349252 2.435158 5.764509 6.927172 2.835103 1.411838 8.103623 2.453945 0.000000 4.649421 5.476376 5.276964 5.514122 2.809237 6.288802 7.611342 2.448847 2.450547 8.644761 1.414309 1.415501 0.000000 2.759263 3.133659 1.493245 3.451830 4.172286 4.286722 4.700337 5.297574 4.562899 6.127408 6.502453 5.920244 6.764584 0.000000 4.017213 4.383259 2.395964 4.810948 5.104511 5.629142 5.900562 6.274976 5.196502 7.363238 7.334774 6.438787 7.404927 1.463879 0.000000 5.174762 5.524113 3.484235 6.000828 6.079637 6.799397 6.982934 7.251668 5.991073 8.451356 8.204129 7.117642 8.145163 2.695553 1.232107 0.000000 2.803102 2.131829 4.150173 2.557117 4.107491 1.107409 2.195820 4.616903 5.063371 2.838157 5.884985 6.239435 6.588364 4.366225 5.802870 7.020107 0.000000 3.265097 2.114619 4.643172 3.681531 3.879970 1.107703 2.188031 4.448092 4.482633 2.795055 5.438137 5.466603 5.881775 5.178150 6.482262 7.630636 1.805429 0.000000 4.068284 2.674822 4.563852 4.368593 5.561983 2.160792 1.106505 6.510218 6.073632 2.190294 7.742914 7.381051 8.122352 4.125719 5.273591 6.329535 2.513713 3.092023 0.000000 4.361148 2.623114 4.959728 5.081901 5.365316 2.160002 1.106000 6.371063 5.563281 2.189450 7.391721 6.711555 7.539443 4.914548 5.945139 6.930517 3.095287 2.530401 1.779155 0.000000 2.893808 4.200563 4.204932 2.709259 2.176140 4.608654 6.126149 1.095647 3.451485 6.970358 2.190333 3.930567 3.449238 5.424667 6.525799 7.570063 4.325444 4.487007 6.466617 6.559366 0.000000 2.979066 3.204761 2.835653 4.525443 2.180557 4.519854 5.413266 3.453848 1.094335 6.794624 3.931923 2.184069 3.446711 4.090202 4.565290 5.285516 5.140448 4.555508 5.678909 5.111555 4.348454 0.000000 5.365413 4.187050 6.450361 5.121342 6.634650 2.812600 2.203841 7.157077 7.393711 1.105995 8.321624 8.525256 8.940630 6.273576 7.588472 8.721698 2.659417 3.159287 2.556799 3.115692 6.863803 7.301968 0.000000 6.153765 4.627063 6.953188 6.300527 7.363254 3.502899 2.194742 8.116762 7.833067 1.104392 9.211569 8.964165 9.594474 6.651899 7.775605 8.786662 3.844052 3.809741 2.533286 2.533589 8.027164 7.523287 1.785620 0.000000 5.592458 4.154107 6.737087 5.746185 6.470986 2.813359 2.203001 7.032110 6.978979 1.106132 7.996399 7.950609 8.413535 6.819583 8.070116 9.167173 3.219313 2.611991 3.115897 2.553043 6.954094 6.867567 1.787681 1.785077 0.000000 4.969447 6.070180 5.989485 5.192318 3.431084 6.555830 8.046557 2.175204 3.932778 8.859471 1.095104 3.446471 2.180914 7.407817 8.272929 9.150134 6.515162 6.129916 8.555672 8.253846 2.523409 5.027009 8.901749 9.914009 8.613207 0.000000 5.013281 5.422500 5.113904 6.326987 3.429329 6.488445 7.512220 3.930171 2.174188 8.716909 3.445654 1.095083 2.181016 6.486086 6.824695 7.363738 7.077366 6.176272 7.970314 7.151621 5.025621 2.514651 9.238868 9.505343 8.539526 4.350593 0.000000 5.745062 6.529851 6.327027 6.575094 3.904934 7.301562 8.606818 3.440439 3.441551 9.594683 2.178151 2.179194 1.095698 7.816133 8.386180 9.059359 7.618359 6.819121 9.160713 8.489211 4.355758 4.351311 9.911074 10.540197 9.292521 2.510387 2.510051 0.000000 2.949768 2.667626 2.127762 3.702933 4.476505 3.678361 3.801825 5.672397 4.810125 5.241538 6.896976 6.209171 7.123273 1.107203 2.125890 3.249978 3.902987 4.633646 3.157318 3.961689 5.811254 4.233378 5.481605 5.672283 5.981865 7.830450 6.734543 8.184793 0.000000 2.999196 3.617542 2.129345 3.142715 4.572358 4.524236 4.994916 5.486123 5.226328 6.278404 6.774162 6.564609 7.236470 1.107289 2.124606 3.249300 4.328358 5.475946 4.334504 5.424445 5.397191 4.930369 6.229963 6.832297 7.034806 7.574330 7.241035 8.301338 1.804581 0.000000 6.205529 6.545947 4.491589 7.048952 6.991906 7.836380 7.965263 8.154961 6.785969 9.432578 9.025246 7.814209 8.873477 3.770490 2.307053 1.074976 8.086344 8.651045 7.299522 7.849609 8.517397 6.045058 9.733029 9.714508 10.151760 9.970229 7.953746 9.728719 4.281602 4.279875 0.000000 C12H15O3P 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 0 223.1003609999999 AuxInfo=1/0/N:16,10,15,7,13,11,12,8,9,14,6,5,4,3,2,1/E:(6,7)(8,9)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,9.3,12.3,13.1,16.4/rA:31P4OOO1C3CCC3C3CC3C3C3CC2C2HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s5;s5;s7;s8;s9;s11s12;s3;s14;s15;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4480864 0.3260394 0.2231710 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= 8515 NPrTT= 42575 LenC2= 7569 LenP2D= 23787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.10D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 190 190 190 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1031.65238307395 -1031.38897677957 0.263406294382 -1031.72160435291 -0.332627573343 -1031.14995434759 0.571650005319 -1032.11459677797 -0.964642430376 -1032.12292548886 -0.008328710889 -1032.12791788281 -0.004992393949 -1032.12826944327 -0.000351560466 -1032.12829863812 -0.000029194849 -1032.12830690802 -0.000008269896 -1032.12822485293 0.000082055088 -1032.12822087357 0.000003979357 -1032.12822585665 -0.000004983083 -1032.12822579647 0.000000060184 -1032.12822587874 -0.000000082267 -1032.12822588548 -0.000000006742 -1032.12822588582 -0.000000000337 -1032.12822588589 -0.000000000070 -1032.12822588589 -0.000000000003 -1032.12822589 19 1.027509972515e+03 -4.771138977834e+03 1.537298358862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154075. IVT= 139324 IEndB= 139324 NGot= 4160749568 MDV= 3966535694 LenX= 3966535694 LenY= 3966496049 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749056 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023981. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 2.53D+02 6.41D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 9.09D+01 2.22D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 9.19D-01 1.57D-01. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 2.57D-04 1.78D-03. 64 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 2.91D-08 2.47D-05. 7 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 3.64D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 1.35D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 446 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.961 -15.526 164.868 -5.479 -21.779 134.085 284.832 -30.844 268.577 -15.387 -70.506 287.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1213.700S 2017-06-16T13:02:53.000+02:00 -76.48813 -18.79180 -18.78326 -18.74044 -9.98193 -9.94958 -9.93923 -9.92845 -9.92817 -9.92644 -9.92430 -9.92427 -9.92313 -9.91392 -9.89996 -9.89103 -6.45939 -4.67642 -4.67600 -4.67362 -0.96149 -0.92248 -0.87245 -0.79610 -0.72044 -0.70922 -0.69971 -0.69398 -0.64554 -0.61954 -0.57983 -0.56440 -0.53754 -0.52342 -0.48998 -0.48088 -0.45877 -0.44280 -0.43050 -0.42801 -0.42259 -0.41804 -0.39981 -0.39165 -0.38787 -0.37564 -0.35993 -0.34645 -0.33351 -0.32640 -0.32106 -0.31962 -0.30255 -0.29842 -0.28878 -0.26456 -0.26035 -0.25072 -0.24482 -0.24022 -0.23878 -0.23570 -0.23277 -0.07405 -0.05486 -0.04465 -0.00641 0.00436 0.03220 0.04100 0.06082 0.07346 0.09206 0.09637 0.09730 0.10736 0.11283 0.11810 0.12270 0.12786 0.13061 0.13675 0.14926 0.15556 0.15840 0.16973 0.17542 0.18266 0.18644 0.19618 0.20635 0.20720 0.21435 0.22025 0.22290 0.23885 0.25171 0.25861 0.25977 0.26484 0.27234 0.27447 0.27836 0.29034 0.30270 0.32137 0.32361 0.32711 0.33280 0.34150 0.34563 0.34806 0.35485 0.36063 0.36703 0.38212 0.38570 0.39027 0.39844 0.40576 0.41122 0.42004 0.43424 0.44260 0.45721 0.46263 0.46626 0.49079 0.49664 0.54750 0.56751 0.57696 0.58871 0.60121 0.60502 0.64647 0.67537 0.69257 0.71335 0.73288 0.76030 0.76574 0.78584 0.80232 0.82522 0.84241 0.85503 0.86918 0.88887 0.89657 0.91583 0.92278 0.92677 0.94214 0.94875 0.96720 0.98837 1.00491 1.02182 1.04265 1.06134 1.07514 1.09436 1.11341 1.12633 1.13896 1.14816 1.16712 1.19338 1.23011 1.25326 1.30097 1.31279 1.32454 1.46218 1.52220 1.58289 1.74212 4.69322 4.76816 4.80941 6.31340 22.30224 22.34389 22.47669 22.52344 22.53702 22.58656 22.59331 22.62252 22.64443 22.65780 22.74398 22.75530 41.45097 41.50326 41.54995 166.68961 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 P O O O 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 1.254217 -0.518213 -0.510293 -0.621506 -0.157047 -0.235569 -0.357398 -0.303715 -0.242201 -0.677331 -0.205606 -0.213602 -0.219456 -0.317992 0.211562 -0.448042 0.238008 0.203500 0.206032 0.217725 0.283671 0.270842 0.214893 0.225895 0.211311 0.237643 0.237284 0.235123 0.252614 0.251257 0.276395 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 P O O O C C C C C C C C C C C C 1.254217 -0.518213 -0.510293 -0.621506 -0.157047 0.205940 0.066359 -0.020044 0.028641 -0.025232 0.032036 0.023681 0.015667 0.185880 0.211562 -0.171647 0.00000 2.09072958e-01 -5.43994173e-01 -9.46707418e-01 1.85961167e+02 -1.55256465e+01 1.64867773e+02 -5.47883191e+00 -2.17793337e+01 1.34085087e+02 -6.9301 -0.0021 -0.0016 -0.0012 5.5880 8.6720 11.5784 23.2941 29.1278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1727 22.6528 28.9895 39.8425 48.2103 66.2452 83.3420 108.6538 140.9000 162.0020 180.9886 213.8007 223.3192 248.2609 259.8473 266.8992 313.4116 319.1272 378.9847 396.9311 416.2464 458.7459 496.9572 511.7366 610.4682 631.9461 653.2491 678.5734 696.9218 710.0129 723.7944 763.5010 766.8682 860.3304 884.2091 889.2615 905.9409 937.0369 957.4187 979.6002 985.5811 986.2398 989.5879 1006.7182 1015.7624 1027.8996 1045.9883 1082.7101 1102.6422 1125.9977 1146.8158 1176.1411 1190.9588 1202.0331 1231.0835 1280.8557 1304.1816 1315.3612 1339.2773 1369.3254 1383.2623 1394.8060 1429.6294 1467.8004 1468.0539 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