Gaussian 09 GINC-KIMIK2068 CBGUSER 000290081 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:21,15,16,19,12,20,13,14,6,5,11,17,8,18,10,9,7,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7;s8s9;s7;s8;s10;s9;s12;s13s15;s1s3;s2s11;s14;s18s19;s17;s4;s5;s5;s6;s6;s3;s11;s12;s13;s14;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21445.inp" -scrdir="/scratch/" chk=000290081.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290081 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 16 16 14 12 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 21 21 17 18 4 17 27 5 7 22 6 23 24 8 25 26 9 11 10 12 10 14 13 18 28 15 29 16 30 19 31 16 32 33 21 20 20 34 35 36 37 38 1.22 1.212 1.4849 1.4008 1.0157 1.5433 1.5324 1.1384 1.5342 1.1104 1.112 1.5005 1.1129 1.1095 1.4707 1.3449 1.411 1.3993 1.4865 1.3519 1.3994 1.4835 1.0994 1.399 1.0887 1.3986 1.0902 1.4546 1.0986 1.3974 1.0894 1.0888 1.5017 1.4849 1.3399 1.0976 1.0928 1.097 1.0986 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 17 3 3 3 5 5 7 4 4 4 6 6 23 5 5 5 8 8 25 4 4 9 6 6 10 7 7 10 8 8 9 7 7 18 8 8 15 10 10 16 9 9 19 12 12 16 13 13 15 1 1 3 2 2 11 14 14 20 18 18 19 17 17 17 36 36 37 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 17 27 27 5 7 22 7 22 22 6 23 24 23 24 24 8 25 26 25 26 26 9 11 11 10 12 12 10 14 14 9 13 13 18 28 28 15 29 29 16 30 30 19 31 31 16 32 32 15 33 33 3 21 21 11 20 20 20 34 34 19 35 35 36 37 38 37 38 38 120.5383 117.2781 122.0797 111.201 108.9182 106.5402 116.1146 105.7983 107.7527 118.1819 107.8088 107.6909 108.1973 108.9151 105.3174 112.933 109.6022 108.924 109.0956 111.0079 104.9694 119.5557 116.8468 123.5273 118.5179 121.9975 119.4844 116.3386 125.6236 118.0098 119.102 120.197 120.701 126.5717 120.9779 112.4185 120.0977 120.0892 119.8131 119.8762 119.9287 120.1951 127.4018 118.7405 113.8487 120.2991 119.7441 119.9568 120.0456 119.846 120.1081 120.5767 124.3223 115.0977 122.3465 122.2082 115.3128 125.6842 114.4837 119.7888 124.1006 113.9296 121.9289 112.7493 112.0248 109.7454 108.0162 107.1636 106.8572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 17 17 17 27 27 27 4 4 27 27 3 3 3 7 7 7 22 22 22 3 3 5 5 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 4 4 11 11 4 4 9 9 6 6 12 12 6 6 10 10 7 7 14 14 7 7 10 10 8 8 9 9 7 7 28 28 8 8 29 29 10 10 30 30 9 9 31 31 12 12 32 32 1 1 1 3 3 3 2 2 11 11 14 14 34 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 16 16 16 16 21 21 21 21 21 21 20 20 20 20 20 20 20 20 5 7 22 5 7 22 1 21 1 21 6 23 24 6 23 24 6 23 24 9 11 9 11 9 11 8 25 26 8 25 26 8 25 26 10 12 10 12 10 12 10 14 10 14 18 28 18 28 9 13 9 13 15 29 15 29 8 13 8 13 19 31 19 31 16 30 16 30 2 20 2 20 16 32 16 32 15 33 15 33 20 34 20 34 13 33 13 33 36 37 38 36 37 38 19 35 19 35 18 35 18 35 121.0122 -109.7882 6.1891 -62.6175 66.5822 -177.4405 -3.2321 177.3963 -179.4245 1.2039 84.1227 -152.9049 -39.7202 -41.1481 81.8243 -164.991 -160.5941 -37.6217 75.563 -78.688 98.373 47.7366 -135.2024 166.1159 -16.8231 -38.1445 83.7092 -161.9629 -160.9215 -39.0679 75.26 85.0875 -153.0588 -38.731 70.6358 -109.2007 -51.5026 128.6609 -166.7009 13.4626 28.6546 -149.3722 -148.1996 33.7736 -178.7605 -0.9761 -1.8274 175.957 0.1768 -179.8664 -179.9825 -0.0257 179.8911 -0.1944 0.0562 179.9706 -67.8264 112.217 110.3569 -69.5997 -1.3497 177.4894 -179.3468 -0.5076 0.0521 179.9315 -179.9918 -0.1124 132.4772 -51.622 -45.468 130.4328 -0.1136 179.7923 179.9717 -0.1224 -0.109 -179.8914 -179.9881 0.2296 -31.881 150.5328 149.2318 -28.3544 0.14 179.9219 -179.7656 0.0162 -121.9814 115.9182 -2.6082 57.3635 -64.7369 176.7368 -132.4615 45.2456 51.6314 -130.6615 0.3226 -177.2078 177.7914 0.2609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11779 LenP2D= 38510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.17D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00075 0.00157 0.00392 0.00919 0.00993 0.01270 0.01418 0.01622 0.01670 0.01705 0.01772 0.01843 0.02013 0.02041 0.02096 0.02100 0.02105 0.02110 0.02114 0.02116 0.02130 0.02416 0.02446 0.02523 0.03516 0.03894 0.04049 0.04598 0.04774 0.05571 0.05696 0.06277 0.06504 0.07099 0.07439 0.08343 0.08618 0.09305 0.12068 0.14713 0.15675 0.15883 0.15982 0.15997 0.16000 0.16002 0.16016 0.16042 0.16072 0.16150 0.16433 0.16691 0.17463 0.20241 0.21720 0.21979 0.22019 0.22371 0.22440 0.22651 0.23583 0.24401 0.24671 0.24937 0.24984 0.25448 0.26811 0.27247 0.28463 0.29266 0.30342 0.30962 0.31455 0.32301 0.32393 0.32545 0.32643 0.32710 0.33354 0.33430 0.33631 0.33746 0.33835 0.33868 0.33949 0.34106 0.34291 0.34511 0.34800 0.34893 0.34954 0.35013 0.35789 0.36949 0.39847 0.41668 0.44460 0.45267 0.45539 0.45777 0.45899 0.46643 0.53264 0.54748 0.56581 0.86049 0.93694 RFO step: Lambda=-2.15293962D-09. 1 2 3 0.00076505 0.00000115 0.00000000 0.00000111 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.39715 2.42635 2.79168 2.62867 1.92884 2.94743 2.92536 2.08654 2.93769 2.09110 2.09062 2.86769 2.09191 2.08792 2.77722 2.62259 2.70518 2.67597 2.84507 2.64059 2.68822 2.79415 2.07858 2.67044 2.07207 2.66668 2.07082 2.72048 2.07504 2.67164 2.06995 2.06973 2.88367 2.77935 2.61106 2.07693 2.07573 2.08606 2.08553 2.08563 2.11853 2.08042 2.08388 1.96786 1.96603 1.80197 1.96262 1.87877 1.87462 1.99950 1.89146 1.87836 1.89073 1.92833 1.87115 1.95914 1.89377 1.90365 1.91194 1.92740 1.86526 2.06398 1.99867 2.22054 2.09073 2.11220 2.08021 2.08471 2.18642 2.01192 2.11656 2.07473 2.09126 2.33836 2.02690 1.91765 2.11912 2.07286 2.09119 2.11728 2.07780 2.08770 2.28773 2.00819 1.98714 2.08569 2.09748 2.10002 2.08931 2.09336 2.10050 2.13705 2.13408 2.01203 2.07066 2.08394 2.12788 2.27334 1.98964 2.01960 2.24561 1.97191 2.06477 1.98197 1.90085 1.90371 1.90143 1.90229 1.87038 2.21071 -1.82830 0.18834 -0.95966 1.28451 -2.98203 -0.01661 3.13125 -3.12936 0.01849 1.55292 -2.61709 -0.59893 -0.69301 1.42015 -2.84487 -2.75437 -0.64120 1.37696 -0.96203 2.17803 1.28486 -1.85826 -2.93452 0.20554 -0.81149 1.30396 -2.95335 -2.92506 -0.80961 1.21627 1.31329 -2.85444 -0.82857 1.23539 -1.89579 -0.86960 2.28241 -2.91941 0.23260 -0.10409 3.01915 3.03925 -0.12070 3.10829 -0.00518 -0.03500 3.13472 0.05534 -3.12459 -3.09648 0.00678 3.12469 -0.02341 -0.00655 3.12854 -0.85973 2.32056 2.29844 -0.80446 0.02264 -3.13699 -3.13663 -0.01307 -0.00076 3.11018 3.10306 -0.06918 -2.93780 0.24452 0.17694 -2.92392 0.00014 -3.13982 -3.13488 0.00834 -0.00566 3.13077 -3.11644 0.01999 0.10476 -3.07615 -3.01897 0.08331 0.00596 -3.13045 -3.13726 0.00951 3.13822 1.01618 -1.01976 -0.00963 -2.13167 2.11558 2.96517 -0.12971 -0.21745 2.97085 0.01126 3.10401 -3.09047 0.00228 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 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0.00043 -0.00003 -0.00022 -0.00008 -0.00027 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00010 -0.00004 -0.00010 -0.00001 -0.00008 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 0.00004 0.00004 0.00004 0.00003 0.00005 -0.00003 0.00013 0.00005 -0.00004 0.00000 -0.00011 -0.00008 -0.00002 -0.00006 -0.00002 -0.00005 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00006 0.00009 0.00007 0.00009 -0.00001 0.00001 0.00005 0.00006 0.00001 0.00003 0.00007 0.00005 0.00004 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00010 -0.00006 -0.00012 -0.00008 -0.00002 -0.00003 0.00001 0.00000 0.00265 0.00275 0.00282 0.00284 0.00294 0.00301 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00003 -0.00003 -0.00001 2.39716 2.42637 2.79168 2.62866 1.92884 2.94742 2.92538 2.08653 2.93768 2.09110 2.09063 2.86769 2.09191 2.08792 2.77722 2.62259 2.70518 2.67596 2.84505 2.64058 2.68821 2.79414 2.07857 2.67044 2.07207 2.66668 2.07082 2.72048 2.07504 2.67164 2.06995 2.06973 2.88365 2.77933 2.61106 2.07693 2.07573 2.08605 2.08558 2.08559 2.11851 2.08042 2.08390 1.96787 1.96600 1.80197 1.96265 1.87878 1.87462 1.99950 1.89146 1.87837 1.89073 1.92833 1.87114 1.95913 1.89377 1.90366 1.91195 1.92741 1.86525 2.06397 1.99869 2.22052 2.09073 2.11220 2.08021 2.08471 2.18643 2.01191 2.11656 2.07473 2.09126 2.33837 2.02691 1.91764 2.11912 2.07286 2.09119 2.11728 2.07780 2.08770 2.28774 2.00819 1.98714 2.08569 2.09747 2.10002 2.08931 2.09336 2.10050 2.13703 2.13407 2.01206 2.07065 2.08393 2.12790 2.27334 1.98964 2.01961 2.24560 1.97191 2.06478 1.98201 1.90085 1.90370 1.90133 1.90241 1.87033 2.21111 -1.82790 0.18872 -0.95921 1.28497 -2.98160 -0.01664 3.13103 -3.12944 0.01823 1.55291 -2.61710 -0.59894 -0.69301 1.42016 -2.84487 -2.75438 -0.64121 1.37695 -0.96207 2.17792 1.28483 -1.85837 -2.93453 0.20546 -0.81150 1.30395 -2.95336 -2.92507 -0.80962 1.21625 1.31329 -2.85445 -0.82858 1.23542 -1.89576 -0.86956 2.28244 -2.91937 0.23263 -0.10404 3.01912 3.03938 -0.12065 3.10825 -0.00518 -0.03512 3.13464 0.05532 -3.12465 -3.09650 0.00672 3.12472 -0.02340 -0.00653 3.12854 -0.85974 2.32058 2.29850 -0.80436 0.02272 -3.13690 -3.13663 -0.01306 -0.00072 3.11024 3.10307 -0.06915 -2.93772 0.24457 0.17698 -2.92391 0.00016 -3.13984 -3.13485 0.00834 -0.00567 3.13077 -3.11646 0.01998 0.10466 -3.07621 -3.01909 0.08323 0.00594 -3.13048 -3.13725 0.00952 3.14086 1.01893 -1.01694 -0.00679 -2.12873 2.11859 2.96518 -0.12972 -0.21742 2.97087 0.01127 3.10404 -3.09049 0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.006270 0.000765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.624536e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 21 21 17 18 4 17 27 5 7 22 6 23 24 8 25 26 9 11 10 12 10 14 13 18 28 15 29 16 30 19 31 16 32 33 21 20 20 34 35 36 37 38 1.2685 1.284 1.4773 1.391 1.0207 1.5597 1.548 1.1042 1.5546 1.1066 1.1063 1.5175 1.107 1.1049 1.4696 1.3878 1.4315 1.4161 1.5055 1.3973 1.4225 1.4786 1.0999 1.4131 1.0965 1.4111 1.0958 1.4396 1.0981 1.4138 1.0954 1.0953 1.526 1.4708 1.3817 1.0991 1.0984 1.1039 1.1036 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 17 3 3 3 5 5 7 4 4 4 6 6 23 5 5 5 8 8 25 4 4 9 6 6 10 7 7 10 8 8 9 7 7 18 8 8 15 10 10 16 9 9 19 12 12 16 13 13 15 1 1 3 2 2 11 14 14 20 18 18 19 17 17 17 36 36 37 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 17 27 27 5 7 22 7 22 22 6 23 24 23 24 24 8 25 26 25 26 26 9 11 11 10 12 12 10 14 14 9 13 13 18 28 28 15 29 29 16 30 30 19 31 31 16 32 32 15 33 33 3 21 21 11 20 20 20 34 34 19 35 35 36 37 38 37 38 38 121.3826 119.1993 119.3978 112.7504 112.6451 103.2453 112.4501 107.6454 107.4078 114.5629 108.3727 107.622 108.3307 110.4852 107.2089 112.2506 108.5052 109.0711 109.5462 110.432 106.8713 118.2571 114.5152 127.2277 119.7901 121.02 119.1873 119.4452 125.2728 115.2744 121.2701 118.873 119.8206 133.9783 116.1328 109.8733 121.4166 118.7661 119.8163 121.3115 119.0491 119.6163 131.0773 115.0609 113.8549 119.501 120.1765 120.3225 119.7087 119.9408 120.3498 122.4442 122.2738 115.281 118.6399 119.4008 121.9186 130.253 113.9981 115.7147 128.6639 112.9822 118.3029 113.5584 108.911 109.0747 108.944 108.9929 107.1651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 17 17 17 27 27 27 4 4 27 27 3 3 3 7 7 7 22 22 22 3 3 5 5 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 4 4 11 11 4 4 9 9 6 6 12 12 6 6 10 10 7 7 14 14 7 7 10 10 8 8 9 9 7 7 28 28 8 8 29 29 10 10 30 30 9 9 31 31 12 12 32 32 1 1 1 3 3 3 2 2 11 11 14 14 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 16 16 16 16 21 21 21 21 21 21 20 20 20 20 20 20 20 5 7 22 5 7 22 1 21 1 21 6 23 24 6 23 24 6 23 24 9 11 9 11 9 11 8 25 26 8 25 26 8 25 26 10 12 10 12 10 12 10 14 10 14 18 28 18 28 9 13 9 13 15 29 15 29 8 13 8 13 19 31 19 31 16 30 16 30 2 20 2 20 16 32 16 32 15 33 15 33 20 34 20 34 13 33 13 33 36 37 38 36 37 38 19 35 19 35 18 35 18 126.6645 -104.7539 10.791 -54.9843 73.5972 -170.8579 -0.9515 179.4075 -179.2994 1.0596 88.976 -149.9485 -34.3162 -39.7068 81.3687 -162.9991 -157.8137 -36.7382 78.894 -55.1205 124.7917 73.6173 -106.4705 -168.1357 11.7765 -46.495 74.7116 -169.2144 -167.5936 -46.387 69.687 75.2458 -163.5476 -47.4736 70.7827 -108.6206 -49.8243 130.7724 -167.2699 13.3268 -5.964 172.9843 174.1364 -6.9154 178.0917 -0.2966 -2.0054 179.6063 3.1706 -179.0259 -177.4151 0.3883 179.0314 -1.3412 -0.3754 179.252 -49.2587 132.9584 131.6908 -46.0921 1.2974 -179.736 -179.7155 -0.7488 -0.0438 178.2004 177.7922 -3.9636 -168.3233 14.0102 10.1382 -167.5283 0.0083 -179.8986 -179.6153 0.4779 -0.3245 179.3798 -178.5588 1.1454 6.0022 -176.2504 -172.9743 4.7731 0.3414 -179.3617 -179.7519 0.545 179.8065 58.2226 -58.4281 -0.5518 -122.1357 121.2135 169.8918 -7.4318 -12.459 170.2174 0.6453 177.8466 -177.0706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:21,15,16,19,12,20,13,14,6,5,11,17,8,18,10,9,7,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7;s8s9;s7;s8;s10;s9;s12;s13s15;s1s3;s2s11;s14;s18s19;s17;s4;s5;s5;s6;s6;s3;s11;s12;s13;s14;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.476170 0.000000 2.278044 5.240612 0.000000 2.786078 4.749640 1.484858 0.000000 3.894274 6.039621 2.498843 1.543343 0.000000 5.209163 6.536436 3.351017 2.640501 1.534218 0.000000 3.755320 3.508970 2.455292 1.532390 2.610004 3.094763 0.000000 5.336050 6.412193 3.129787 2.985491 2.529696 1.500498 3.164277 0.000000 5.006669 4.047359 3.226164 2.595068 3.130380 2.850443 1.470667 2.498173 0.000000 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13.1848 2.5331 -35.8441 -74.9673 23.8361 9.1465 -31.6737 47.9341 -33.3813 -5.8996 -1.6104 12.7094 -3540.5822 -3016.5712 -1077.9903 -107.0433 210.0119 -75.6290 81.2800 53.2117 117.1757 -977.9867 -860.1495 -588.7372 55.4358 82.0499 -31.6066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:21,15,16,19,12,20,13,14,6,5,11,17,8,18,10,9,7,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7;s8s9;s7;s8;s10;s9;s12;s13s15;s1s3;s2s11;s14;s18s19;s17;s4;s5;s5;s6;s6;s3;s11;s12;s13;s14;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.869472 0.000000 2.331822 5.883006 0.000000 2.847321 4.790814 1.477293 0.000000 4.058997 5.619358 2.529271 1.559713 0.000000 5.349993 6.076988 3.391048 2.620150 1.554558 0.000000 3.768683 3.717644 2.517898 1.548033 2.583252 2.959266 0.000000 5.444453 6.648758 3.168340 2.992743 2.550700 1.517517 3.149327 0.000000 4.801106 4.553333 3.070297 2.590443 3.280758 2.967970 1.469639 2.559947 0.000000 5.154126 6.017230 2.969018 2.946388 3.220940 2.551598 2.569415 1.431517 1.505544 0.000000 4.059371 2.377969 3.559277 2.470895 3.478537 4.027811 1.387817 4.467585 2.560021 3.888567 0.000000 6.297363 8.063166 3.994995 4.160289 3.563742 2.553995 4.516040 1.416060 3.846231 2.455927 5.859984 0.000000 5.796211 7.031039 3.680119 4.097282 4.507712 3.849334 3.732363 2.457542 2.533847 1.422547 4.991266 2.809016 0.000000 5.888859 4.491704 4.359657 3.912198 4.609203 4.122477 2.546402 3.639441 1.397340 2.452679 3.119314 4.793987 2.974967 0.000000 6.833499 8.838851 4.554262 5.043538 4.763262 3.859321 5.265252 2.467455 4.355803 2.851116 6.639767 1.413135 2.442850 5.082047 0.000000 6.602460 8.381435 4.414759 5.014145 5.147243 4.364959 4.943950 2.847545 3.839724 2.470109 6.269733 2.441994 1.411144 4.325057 1.413771 0.000000 1.268519 6.294967 1.391032 2.501522 3.658715 4.729561 3.484635 4.541205 4.198542 4.244719 4.186630 5.252910 4.737760 5.353194 5.662627 5.424941 0.000000 5.312996 1.283970 4.944761 3.931407 4.838997 5.148897 2.638577 5.533197 3.305580 4.791735 1.478601 6.936572 5.760990 3.231213 7.633142 7.121988 5.506790 0.000000 6.436620 3.684919 5.329027 4.724418 5.541833 5.221460 3.194111 4.981905 2.582371 3.860396 3.130930 6.197942 4.362994 1.439616 6.520324 5.722835 6.141019 2.571286 0.000000 6.231684 2.380304 5.557838 4.748033 5.643516 5.614887 3.241029 5.693384 3.252462 4.717806 2.578562 7.025757 5.434008 2.559737 7.520669 6.823437 6.212029 1.470767 1.381716 0.000000 2.450501 7.641828 2.465070 3.857733 4.857508 5.724532 4.734807 5.211250 5.120127 4.864720 5.548324 5.598661 4.941800 6.171499 5.672633 5.352503 1.525972 6.787296 7.054109 7.303435 0.000000 2.288866 4.532361 2.036912 1.104151 2.167005 3.509422 2.153667 4.073047 3.475830 4.025080 2.474452 5.204080 5.132647 4.678408 6.101127 6.067082 2.466415 3.923351 5.250462 4.995654 3.977881 0.000000 4.464153 5.303966 3.403668 2.178347 1.106562 2.173282 2.991169 3.477681 3.914016 4.126192 3.481265 4.509346 5.482749 5.124526 5.778191 6.184649 4.351957 4.741166 5.847505 5.726672 5.679141 2.338989 0.000000 4.009490 6.592883 2.583738 2.168267 1.106309 2.200983 3.496152 2.938929 4.132480 3.787256 4.423033 3.569180 4.893069 5.508367 4.733374 5.292501 3.531572 5.840751 6.522672 6.663869 4.548809 2.600263 1.781228 0.000000 5.820822 5.407511 4.012980 2.975449 2.175884 1.106992 2.795096 2.156931 2.754818 2.777545 3.629294 3.326623 4.139955 3.662787 4.531022 4.855248 5.331954 4.515976 4.584230 4.915479 6.440207 3.778309 2.400898 3.085603 0.000000 6.140343 6.982432 4.234465 3.547788 2.181704 1.104880 4.041346 2.166623 4.040336 3.458327 5.036097 2.651785 4.618194 5.126567 4.059957 4.864623 5.520646 6.131805 6.224037 6.619087 6.438395 4.327449 2.560478 2.450322 1.776550 0.000000 3.234019 6.552178 1.020701 2.166900 2.835527 3.268851 2.954236 2.626671 3.019749 2.444453 4.193329 3.218028 2.918057 4.270815 3.602324 3.467329 2.090623 5.500562 5.432093 5.900000 2.590692 2.967311 3.872361 2.802720 4.001064 4.050499 0.000000 3.645657 2.477015 3.685407 2.549622 3.517671 4.418626 2.116743 5.063349 3.504399 4.679262 1.099935 6.415495 5.820892 4.204362 7.286120 7.027410 4.072292 2.121757 4.195649 3.473887 5.538804 2.073815 3.302719 4.338615 4.136909 5.331591 4.504298 0.000000 6.808814 8.678760 4.606326 4.669081 3.742387 2.746926 5.213860 2.168398 4.724488 3.444897 6.501891 1.096494 3.905475 5.721850 2.177184 3.436102 5.825761 7.627338 7.085502 7.831028 6.197577 5.627230 4.561319 3.558604 3.596651 2.389448 3.923021 6.947141 0.000000 5.938076 6.901133 4.089965 4.555910 5.243398 4.725267 3.954716 3.448248 2.726755 2.176772 5.046309 3.904612 1.095832 2.769516 3.434318 2.172690 4.949418 5.625066 3.978344 5.110656 5.073450 5.494452 6.169457 5.698518 4.881151 5.584909 3.456230 5.935645 5.001097 0.000000 6.680962 5.534979 4.954557 4.694978 5.242767 4.504105 3.487998 3.735159 2.111436 2.532003 4.201793 4.645293 2.613526 1.098064 4.693904 3.822277 5.994018 4.294538 2.134678 3.454229 6.618544 5.568725 5.858554 6.061340 4.109436 5.406394 4.650198 5.277563 5.619023 2.332940 0.000000 7.665289 9.926669 5.444677 6.015104 5.630969 4.733177 6.336521 3.456274 5.451092 3.946472 7.715337 2.180127 3.438356 6.145790 1.095373 2.182262 6.464688 8.726065 7.580102 8.606252 6.308268 7.043000 6.629464 5.457854 5.453361 4.743040 4.471235 8.329225 2.508957 4.342602 5.689672 0.000000 7.289455 9.191728 5.230795 5.967885 6.201845 5.460093 5.855326 3.942741 4.708832 3.458162 7.140754 3.438414 2.175706 5.009193 2.182455 1.095253 6.084252 7.917924 6.330376 7.500074 5.780506 6.986629 7.251916 6.303905 5.930802 5.941273 4.271486 7.920833 4.346412 2.499414 4.378035 2.520212 0.000000 7.424013 4.476675 6.285927 5.775723 6.556623 6.100733 4.263420 5.730996 3.477808 4.561092 4.216446 6.835284 4.814719 2.137158 7.004577 6.100248 7.082005 3.504999 1.099066 2.105918 7.878902 6.334476 6.888614 7.524836 5.439241 7.059287 6.295237 5.265635 7.753944 4.288474 2.332193 8.016558 6.570693 0.000000 7.101891 2.535991 6.604491 5.795343 6.690234 6.663688 4.313966 6.766270 4.332763 5.777159 3.505569 8.086872 6.416308 3.505793 8.549259 7.802350 7.173480 2.152035 2.134216 1.098428 8.246898 5.954621 6.697476 7.719563 5.906943 7.641019 6.969834 4.254916 8.891769 6.005625 4.261757 9.627025 8.421827 2.379503 0.000000 3.367250 8.075283 2.573034 4.050198 4.873431 5.469230 4.849551 4.710265 4.935350 4.387051 5.867491 4.885472 4.244872 5.962051 4.769347 4.445945 2.212177 7.097067 7.003317 7.453389 1.103897 4.443392 5.829960 4.541465 6.247170 6.132657 2.247100 6.027757 5.523593 4.448511 6.239398 5.332771 4.800948 7.758870 8.436787 0.000000 2.760378 7.685065 3.195024 4.496205 5.688009 6.529241 5.115621 5.953816 5.461838 5.377902 5.777607 6.412360 5.313693 6.332896 6.363619 5.827911 2.153643 6.861942 7.069997 7.286914 1.103615 4.541311 6.469902 5.509234 7.138977 7.329502 3.364090 5.796332 7.107390 5.216643 6.780548 7.021428 6.128973 7.822832 8.145858 1.796543 0.000000 2.764227 8.404492 3.191199 4.499101 5.315984 6.304277 5.577224 5.912201 6.075786 5.761766 6.340639 6.180327 5.887428 7.195747 6.304647 6.157775 2.155792 7.635190 8.081656 8.264810 1.103666 4.471623 6.065514 4.810309 7.102768 6.894982 3.364951 6.185264 6.629936 6.103484 7.658457 6.826853 6.575571 8.938154 9.206883 1.797133 1.776228 0.000000 0.3902916 0.2646280 0.2036849 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11706 LenP2D= 38159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.70D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -899.712588811134 -899.651321866136 0.061266944997 -899.897503478749 -0.246181612612 -899.978610808826 -0.081107330077 -900.078798949492 -0.100188140666 -900.088278964016 -0.009480014524 -900.089731119206 -0.001452155190 -900.090013204585 -0.000282085379 -900.090024610710 -0.000011406125 -900.090265505804 -0.000240895094 -900.090267829783 -0.000002323979 -900.090266426397 0.000001403387 -900.090269778158 -0.000003351761 -900.090269876977 -0.000000098819 -900.090269886081 -0.000000009104 -900.090269886304 -0.000000000223 -900.090269886539 -0.000000000236 -900.090269886508 0.000000000031 -900.090269887 18 8.966424153573e+02 -5.368555651038e+03 1.935538663388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47016122e+00 -1.91635138e+00 8.60809384e-01 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 8 8 7 6 6 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 1 0.035264700 0.056905149 0.021817448 0.039666315 0.036810156 -0.063813905 0.002101787 0.008044068 0.002714576 -0.002291956 0.013453910 -0.001138407 0.000224468 0.010253864 0.014227968 0.002526314 -0.010241289 0.011592038 -0.016604382 -0.011224548 0.015160959 -0.001367371 0.000241049 0.007506834 -0.018016879 0.019076352 -0.002125281 0.003273349 0.001610259 0.003269900 0.028608289 0.015392846 -0.003692916 -0.004740381 -0.000220938 0.002800704 0.005054797 -0.002553099 -0.006852582 0.026322519 -0.021019805 -0.001464043 -0.012611175 -0.003416174 -0.001709609 -0.002709078 -0.004660949 -0.010443263 -0.024491978 -0.054681376 -0.009897795 -0.035016803 -0.032452093 0.051943411 -0.017467213 -0.028015197 0.010567315 0.019013885 0.026570155 -0.002678341 -0.008819189 0.008912369 -0.012834815 -0.009755980 -0.015422089 -0.011142396 -0.000367784 -0.001048518 -0.000703394 0.003318714 0.000235060 -0.003281632 -0.001461109 0.002294903 -0.002275568 0.000210784 0.001029347 -0.002573121 -0.003874741 -0.001659046 -0.003917726 -0.003971335 0.000323444 -0.000262773 -0.002504891 0.000248529 0.004423262 0.002839057 0.000391965 -0.002244553 -0.003941905 0.000580750 0.002870644 -0.004081071 -0.001355403 -0.001061940 -0.001431206 -0.001618763 -0.004042162 0.003218137 -0.001277187 -0.003079752 0.004022078 -0.002817978 -0.000170700 -0.003716391 -0.003938091 0.002677305 0.001846382 -0.004310410 -0.002275039 0.001731244 -0.000441221 0.002109349 0.063813905 0.015906545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -900.122320723394 -900.122334711941 -0.000013988547 -900.122334348498 0.000000363443 -900.122334772521 -0.000000424022 -900.122334802737 -0.000000030216 -900.122334820268 -0.000000017531 -900.122334820748 -0.000000000480 -900.122334820817 -0.000000000068 -900.122334820783 0.000000000034 -900.122334821 9 8.955890254710e+02 -5.314014788740e+03 1.908671109347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.729607 -18.729578 -14.027673 -10.002039 -9.977281 -9.953989 -9.952399 -9.948106 -9.940068 -9.938063 -9.938035 -9.936314 -9.929148 -9.929084 -9.928157 -9.927379 -9.926672 -9.924469 -9.917565 -9.916229 -9.903598 -0.943896 -0.922207 -0.851696 -0.812371 -0.780072 -0.749438 -0.726328 -0.723961 -0.692852 -0.678995 -0.670521 -0.630889 -0.613698 -0.596768 -0.563934 -0.555415 -0.540356 -0.535573 -0.497227 -0.490536 -0.477562 -0.452988 -0.446061 -0.435390 -0.431347 -0.415824 -0.410174 -0.402722 -0.395502 -0.392700 -0.390449 -0.375907 -0.368731 -0.363786 -0.359654 -0.353953 -0.346154 -0.340641 -0.336177 -0.328789 -0.324027 -0.317195 -0.315192 -0.307946 -0.302588 -0.301100 -0.273308 -0.248875 -0.241589 -0.220140 -0.208956 -0.201300 -0.188493 -0.117519 -0.090896 -0.060315 -0.057127 -0.020150 0.036369 0.053820 0.060885 0.068293 0.073247 0.084602 0.090813 0.094105 0.103493 0.110429 0.113706 0.116785 0.121166 0.130584 0.135128 0.142506 0.146658 0.150145 0.155125 0.155329 0.161248 0.167561 0.169276 0.177257 0.184512 0.192935 0.197656 0.199710 0.206364 0.214464 0.218026 0.236322 0.242554 0.242813 0.249683 0.256181 0.257647 0.262748 0.263694 0.272616 0.277052 0.285411 0.288494 0.304778 0.306231 0.310270 0.317780 0.324107 0.334601 0.337558 0.344552 0.346612 0.352370 0.357117 0.362281 0.367143 0.370424 0.375661 0.377313 0.384670 0.392779 0.393385 0.403236 0.412089 0.414808 0.423731 0.430644 0.437468 0.447214 0.456454 0.462159 0.468018 0.473248 0.488640 0.492761 0.496110 0.505470 0.511427 0.527640 0.541633 0.560878 0.561858 0.576619 0.586579 0.590983 0.602296 0.606882 0.615685 0.627228 0.640198 0.644280 0.658657 0.677379 0.701828 0.706815 0.726540 0.749340 0.757617 0.769720 0.773669 0.794418 0.796969 0.816318 0.840834 0.854857 0.860335 0.879474 0.898085 0.906047 0.920803 0.932111 0.942179 0.955614 0.964579 0.980720 0.986551 0.998048 1.009549 1.028578 1.035377 1.060176 1.078938 1.089894 1.102088 1.115961 1.129403 1.139798 1.156903 1.187068 1.191767 1.204533 1.229632 1.235462 1.241864 1.255459 1.280634 1.298854 1.352493 1.428239 1.455896 1.470420 1.525164 1.684044 1.715356 22.273165 22.402738 22.427351 22.514917 22.539138 22.557357 22.580327 22.587890 22.606893 22.615327 22.642924 22.651277 22.672905 22.684875 22.693331 22.737195 22.742113 22.772454 31.490536 41.550515 41.577061 29.117824 29.117673 22.045262 15.958998 15.955880 15.957584 15.953766 15.954469 15.952884 15.954058 15.955045 15.953754 15.955416 15.954233 15.955831 15.953834 15.954496 15.952817 15.956253 15.957240 15.955277 2.439216 2.570185 1.977912 1.554470 1.551883 1.504344 1.568473 1.596202 1.577800 1.677094 1.527149 1.558903 1.509845 1.557262 1.457770 1.635271 1.462929 1.445573 1.382326 1.334250 1.284946 1.232720 1.206296 1.311136 1.324469 1.437840 1.177912 1.187859 1.277355 1.159601 1.251413 1.305037 1.245403 1.345202 1.275814 1.238924 1.303800 1.964361 1.855086 1.503598 1.374984 1.485939 1.329859 1.408744 1.464527 1.441285 1.202732 1.229125 1.253916 2.025351 1.647501 2.309203 2.371127 1.379009 1.781996 1.406591 1.497880 2.120841 1.655277 1.500948 1.508432 1.550376 1.368720 1.276113 1.397811 1.291320 1.230220 1.143062 1.241889 1.303523 1.166472 1.256666 1.406053 1.215189 1.250058 1.222887 1.213744 1.351064 1.124775 1.247463 1.296047 1.554970 1.852940 1.381750 1.142521 1.633414 1.368503 1.358461 1.416043 1.589616 1.291797 1.568877 1.431470 1.339581 1.362397 1.454438 1.686436 1.325134 1.384645 1.594296 1.523429 1.809158 1.609257 1.686735 1.933927 1.499681 1.636474 1.877340 1.894050 2.141043 2.132382 1.697837 1.818047 1.883446 1.993334 1.709328 2.102062 1.952005 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2018-04-12T19:20:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N C C 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 H -0.242099 -0.164036 -0.382562 -0.350909 -0.435720 -0.640532 0.548182 0.340713 0.217158 0.141015 -0.549656 -0.445308 -0.398164 -0.387880 -0.236215 -0.251370 0.231257 0.000829 -0.155192 -0.298314 -0.802767 0.274761 0.224606 0.230901 0.235417 0.228723 0.337305 0.284242 0.251528 0.263756 0.245806 0.234009 0.238137 0.218980 0.255490 0.236026 0.243579 0.258303 0.00000 -9.95399 -9.95240 -9.94811 -9.94007 -9.93806 -9.93804 -9.93631 -9.92915 -9.92908 -9.92816 -9.92738 -9.92667 -9.92447 -9.91757 -9.91623 -9.90360 -0.94390 -0.92221 -0.85170 -0.81237 -0.78007 -0.74944 -0.72633 -0.72396 -0.69285 -0.67899 -0.67052 -0.63089 -0.61370 -0.59677 -0.56393 -0.55542 -0.54036 -0.53557 -0.49723 -0.49054 -0.47756 -0.45299 -0.44606 -0.43539 -0.43135 -0.41582 -0.41017 -0.40272 -0.39550 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13252 0.85921 0.97249 0.86009 1.08646 1.10044 1.19144 0.34042 0.30727 0.41946 1.13255 0.85914 0.97477 0.87539 1.17289 1.15263 1.03071 0.33029 0.36776 0.36498 1.15920 0.83110 0.82678 0.71285 1.06037 1.00139 1.04098 0.31220 0.17276 0.26833 1.17431 0.81395 0.72026 0.72638 0.83815 0.95627 0.81059 0.09832 0.17066 0.04566 1.17432 0.81415 0.72671 0.63112 0.91385 0.85766 0.87809 0.20940 0.08389 0.13416 1.17423 0.81413 0.71847 0.70527 0.93514 0.86516 0.88440 0.26618 0.11707 0.15396 1.17446 0.81372 0.75697 0.43439 0.92269 0.87349 0.76106 -0.12968 -0.26327 0.15917 1.17440 0.81378 0.75319 0.42544 0.89561 0.79528 0.88649 -0.09314 0.14077 -0.13061 1.17439 0.81370 0.75404 0.47982 0.91050 0.88566 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AuxInfo=1/0/N:21,15,16,19,12,20,13,14,6,5,11,17,8,18,10,9,7,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7;s8s9;s7;s8;s10;s9;s12;s13s15;s1s3;s2s11;s14;s18s19;s17;s4;s5;s5;s6;s6;s3;s11;s12;s13;s14;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000290081 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:21,15,16,19,12,20,13,14,6,5,11,17,8,18,10,9,7,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7;s8s9;s7;s8;s10;s9;s12;s13s15;s1s3;s2s11;s14;s18s19;s17;s4;s5;s5;s6;s6;s3;s11;s12;s13;s14;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22708.inp" -scrdir="/scratch/" chk=000290081-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290081 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 16 16 14 12 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000071 0.089709 0.018931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.409430e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1609.6323509868 244 572 244 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:21,15,16,19,12,20,13,14,6,5,11,17,8,18,10,9,7,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7;s8s9;s7;s8;s10;s9;s12;s13s15;s1s3;s2s11;s14;s18s19;s17;s4;s5;s5;s6;s6;s3;s11;s12;s13;s14;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.869471 0.000000 2.331823 5.883006 0.000000 2.847321 4.790813 1.477293 0.000000 4.058997 5.619357 2.529271 1.559714 0.000000 5.349992 6.076988 3.391047 2.620150 1.554558 0.000000 3.768683 3.717644 2.517898 1.548033 2.583252 2.959265 0.000000 5.444452 6.648758 3.168339 2.992743 2.550699 1.517516 3.149326 0.000000 4.801106 4.553332 3.070296 2.590442 3.280758 2.967970 1.469638 2.559947 0.000000 5.154126 6.017230 2.969018 2.946388 3.220940 2.551598 2.569415 1.431517 1.505544 0.000000 4.059371 2.377968 3.559277 2.470895 3.478536 4.027811 1.387817 4.467585 2.560021 3.888567 0.000000 6.297363 8.063166 3.994995 4.160289 3.563742 2.553995 4.516040 1.416060 3.846231 2.455927 5.859984 0.000000 5.796211 7.031038 3.680119 4.097282 4.507712 3.849334 3.732363 2.457543 2.533847 1.422547 4.991266 2.809016 0.000000 5.888859 4.491704 4.359656 3.912197 4.609202 4.122477 2.546402 3.639441 1.397340 2.452680 3.119313 4.793987 2.974967 0.000000 6.833499 8.838851 4.554262 5.043538 4.763262 3.859321 5.265251 2.467455 4.355802 2.851115 6.639766 1.413135 2.442850 5.082047 0.000000 6.602460 8.381435 4.414759 5.014145 5.147244 4.364959 4.943950 2.847546 3.839725 2.470109 6.269734 2.441994 1.411145 4.325058 1.413771 0.000000 1.268519 6.294967 1.391033 2.501522 3.658716 4.729561 3.484635 4.541205 4.198542 4.244720 4.186630 5.252910 4.737760 5.353194 5.662628 5.424942 0.000000 5.312996 1.283970 4.944761 3.931408 4.838997 5.148897 2.638578 5.533197 3.305580 4.791736 1.478601 6.936572 5.760990 3.231213 7.633142 7.121989 5.506791 0.000000 6.436620 3.684919 5.329027 4.724418 5.541833 5.221460 3.194111 4.981905 2.582372 3.860396 3.130930 6.197942 4.362993 1.439615 6.520323 5.722835 6.141019 2.571286 0.000000 6.231684 2.380304 5.557838 4.748032 5.643516 5.614887 3.241029 5.693384 3.252462 4.717806 2.578562 7.025756 5.434008 2.559736 7.520668 6.823437 6.212030 1.470767 1.381716 0.000000 2.450501 7.641827 2.465071 3.857733 4.857509 5.724532 4.734807 5.211250 5.120126 4.864721 5.548324 5.598661 4.941800 6.171499 5.672634 5.352504 1.525972 6.787296 7.054109 7.303435 0.000000 2.288866 4.532360 2.036912 1.104151 2.167006 3.509422 2.153667 4.073047 3.475830 4.025080 2.474452 5.204081 5.132647 4.678408 6.101128 6.067083 2.466415 3.923351 5.250462 4.995653 3.977881 0.000000 4.464153 5.303966 3.403667 2.178347 1.106562 2.173281 2.991168 3.477680 3.914015 4.126192 3.481265 4.509346 5.482748 5.124525 5.778190 6.184649 4.351957 4.741166 5.847505 5.726672 5.679141 2.338989 0.000000 4.009490 6.592883 2.583737 2.168267 1.106310 2.200983 3.496152 2.938929 4.132480 3.787256 4.423033 3.569180 4.893069 5.508367 4.733373 5.292502 3.531572 5.840752 6.522672 6.663869 4.548810 2.600264 1.781228 0.000000 5.820822 5.407511 4.012979 2.975449 2.175884 1.106993 2.795096 2.156930 2.754817 2.777545 3.629293 3.326624 4.139955 3.662787 4.531022 4.855248 5.331954 4.515976 4.584229 4.915479 6.440208 3.778309 2.400898 3.085603 0.000000 6.140342 6.982432 4.234465 3.547788 2.181703 1.104880 4.041346 2.166623 4.040336 3.458327 5.036097 2.651785 4.618194 5.126567 4.059957 4.864624 5.520646 6.131805 6.224037 6.619087 6.438395 4.327449 2.560478 2.450321 1.776551 0.000000 3.234019 6.552177 1.020700 2.166899 2.835528 3.268850 2.954235 2.626671 3.019748 2.444453 4.193329 3.218028 2.918057 4.270814 3.602324 3.467329 2.090623 5.500561 5.432092 5.900000 2.590693 2.967311 3.872360 2.802720 4.001064 4.050499 0.000000 3.645657 2.477014 3.685407 2.549623 3.517672 4.418626 2.116744 5.063349 3.504399 4.679263 1.099935 6.415495 5.820892 4.204362 7.286120 7.027411 4.072292 2.121757 4.195649 3.473886 5.538804 2.073815 3.302720 4.338615 4.136910 5.331591 4.504298 0.000000 6.808814 8.678760 4.606326 4.669081 3.742387 2.746926 5.213859 2.168398 4.724487 3.444897 6.501890 1.096494 3.905476 5.721850 2.177185 3.436103 5.825762 7.627338 7.085501 7.831028 6.197578 5.627230 4.561319 3.558604 3.596651 2.389447 3.923022 6.947141 0.000000 5.938076 6.901133 4.089964 4.555909 5.243398 4.725266 3.954715 3.448248 2.726755 2.176772 5.046308 3.904611 1.095832 2.769516 3.434317 2.172690 4.949418 5.625066 3.978344 5.110655 5.073450 5.494451 6.169456 5.698518 4.881150 5.584909 3.456229 5.935645 5.001097 0.000000 6.680962 5.534978 4.954557 4.694977 5.242766 4.504105 3.487998 3.735159 2.111436 2.532002 4.201793 4.645293 2.613526 1.098064 4.693903 3.822277 5.994018 4.294538 2.134677 3.454229 6.618543 5.568724 5.858553 6.061340 4.109435 5.406394 4.650198 5.277563 5.619023 2.332940 0.000000 7.665289 9.926668 5.444676 6.015103 5.630969 4.733177 6.336520 3.456274 5.451092 3.946471 7.715336 2.180127 3.438356 6.145790 1.095373 2.182262 6.464688 8.726065 7.580101 8.606251 6.308268 7.043000 6.629464 5.457853 5.453361 4.743040 4.471235 8.329225 2.508957 4.342601 5.689671 0.000000 7.289455 9.191728 5.230794 5.967884 6.201845 5.460093 5.855325 3.942741 4.708832 3.458161 7.140754 3.438414 2.175707 5.009194 2.182455 1.095252 6.084252 7.917924 6.330375 7.500074 5.780506 6.986629 7.251915 6.303904 5.930802 5.941273 4.271486 7.920833 4.346412 2.499414 4.378034 2.520211 0.000000 7.424013 4.476675 6.285927 5.775724 6.556623 6.100734 4.263421 5.730997 3.477809 4.561093 4.216446 6.835284 4.814719 2.137159 7.004577 6.100248 7.082006 3.504999 1.099066 2.105919 7.878902 6.334476 6.888614 7.524837 5.439241 7.059288 6.295237 5.265635 7.753945 4.288474 2.332193 8.016558 6.570693 0.000000 7.101891 2.535991 6.604492 5.795343 6.690234 6.663688 4.313966 6.766271 4.332763 5.777160 3.505570 8.086873 6.416309 3.505793 8.549259 7.802351 7.173481 2.152035 2.134217 1.098429 8.246898 5.954621 6.697476 7.719563 5.906943 7.641019 6.969834 4.254916 8.891769 6.005626 4.261757 9.627025 8.421827 2.379503 0.000000 3.367250 8.075282 2.573035 4.050198 4.873432 5.469230 4.849550 4.710265 4.935350 4.387051 5.867492 4.885471 4.244872 5.962051 4.769346 4.445945 2.212177 7.097067 7.003318 7.453390 1.103898 4.443392 5.829960 4.541464 6.247170 6.132656 2.247100 6.027757 5.523593 4.448511 6.239398 5.332770 4.800947 7.758870 8.436787 0.000000 2.760379 7.685065 3.195025 4.496205 5.688009 6.529241 5.115622 5.953816 5.461839 5.377903 5.777608 6.412360 5.313693 6.332897 6.363619 5.827912 2.153643 6.861943 7.069998 7.286914 1.103615 4.541311 6.469902 5.509235 7.138977 7.329502 3.364090 5.796333 7.107390 5.216644 6.780548 7.021428 6.128973 7.822833 8.145859 1.796544 0.000000 2.764227 8.404491 3.191200 4.499101 5.315984 6.304276 5.577224 5.912201 6.075785 5.761766 6.340639 6.180327 5.887428 7.195747 6.304648 6.157775 2.155792 7.635190 8.081656 8.264810 1.103666 4.471624 6.065514 4.810309 7.102768 6.894982 3.364951 6.185264 6.629936 6.103484 7.658457 6.826853 6.575571 8.938154 9.206884 1.797132 1.776227 0.000000 C18H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:21,15,16,19,12,20,13,14,6,5,11,17,8,18,10,9,7,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s7;s8s9;s7;s8;s10;s9;s12;s13s15;s1s3;s2s11;s14;s18s19;s17;s4;s5;s5;s6;s6;s3;s11;s12;s13;s14;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3902916 0.2646280 0.2036849 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= 12880 NPrTT= 66195 LenC2= 11706 LenP2D= 38159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.70D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -899.744820266842 -899.735196305759 0.009623961083 -899.590559800547 0.144636505212 -898.045385847846 1.545173952701 -898.045610973662 -0.000225125817 -897.422040891102 0.623570082560 -898.273060604402 -0.851019713299 -893.518370529832 4.754690074570 -899.510827253394 -5.992456723563 -899.787751917828 -0.276924664434 -900.070092429089 -0.282340511260 -900.093012242466 -0.022919813377 -900.119487329228 -0.026475086762 -900.121538458624 -0.002051129396 -900.122254268933 -0.000715810309 -900.122333478290 -0.000079209357 -900.122347232385 -0.000013754094 -900.122351212065 -0.000003979680 -900.122351869572 -0.000000657508 -900.122351938536 -0.000000068963 -900.122351976088 -0.000000037552 -900.122351983236 -0.000000007148 -900.122351984168 -0.000000000932 -900.122351984224 -0.000000000056 -900.122351984168 0.000000000056 -900.122351984156 0.000000000012 -900.122351984 26 8.955889187079e+02 -5.314014737337e+03 1.908671115658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 9.83D+02 1.78D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 3.80D+02 3.09D+00. 114 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 9.62D-01 7.54D-02. 114 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 6.39D-04 2.00D-03. 82 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.15D-07 2.68D-05. 8 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.71D-11 2.45D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 4.70D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 549 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.236 14.499 179.704 2.691 23.018 168.578 651.432 75.672 333.850 21.720 83.820 332.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6159.500S 2018-04-12T19:46:48.000+02:00 -18.72962 -18.72958 -14.02767 -10.00204 -9.97727 -9.95398 -9.95241 -9.94811 -9.94007 -9.93807 -9.93804 -9.93631 -9.92915 -9.92909 -9.92816 -9.92737 -9.92668 -9.92447 -9.91756 -9.91622 -9.90360 -0.94390 -0.92220 -0.85170 -0.81237 -0.78007 -0.74944 -0.72633 -0.72396 -0.69285 -0.67899 -0.67052 -0.63089 -0.61370 -0.59677 -0.56393 -0.55541 -0.54035 -0.53557 -0.49723 -0.49054 -0.47757 -0.45299 -0.44606 -0.43539 -0.43135 -0.41582 -0.41018 -0.40272 -0.39550 -0.39270 -0.39044 -0.37590 -0.36873 -0.36379 -0.35965 -0.35396 -0.34616 -0.34064 -0.33618 -0.32879 -0.32402 -0.31719 -0.31519 -0.30795 -0.30259 -0.30110 -0.27331 -0.24887 -0.24159 -0.22014 -0.20895 -0.20131 -0.18849 -0.11752 -0.09089 -0.06031 -0.05713 -0.02014 0.03637 0.05382 0.06088 0.06829 0.07324 0.08459 0.09081 0.09411 0.10348 0.11043 0.11371 0.11679 0.12117 0.13059 0.13513 0.14251 0.14665 0.15016 0.15513 0.15533 0.16125 0.16755 0.16928 0.17725 0.18452 0.19296 0.19768 0.19972 0.20643 0.21447 0.21801 0.23633 0.24256 0.24281 0.24966 0.25616 0.25763 0.26276 0.26372 0.27261 0.27706 0.28542 0.28849 0.30476 0.30629 0.31028 0.31780 0.32410 0.33460 0.33755 0.34456 0.34658 0.35236 0.35712 0.36229 0.36713 0.37042 0.37561 0.37731 0.38468 0.39279 0.39340 0.40325 0.41207 0.41480 0.42372 0.43064 0.43745 0.44719 0.45641 0.46216 0.46804 0.47323 0.48865 0.49275 0.49611 0.50549 0.51143 0.52760 0.54159 0.56088 0.56185 0.57661 0.58658 0.59100 0.60228 0.60689 0.61567 0.62719 0.64019 0.64435 0.65864 0.67736 0.70182 0.70682 0.72654 0.74934 0.75760 0.76971 0.77366 0.79443 0.79698 0.81633 0.84085 0.85486 0.86033 0.87949 0.89808 0.90605 0.92078 0.93212 0.94219 0.95563 0.96457 0.98073 0.98653 0.99801 1.00951 1.02859 1.03537 1.06018 1.07894 1.08986 1.10207 1.11597 1.12941 1.13980 1.15690 1.18708 1.19178 1.20455 1.22963 1.23542 1.24186 1.25545 1.28066 1.29886 1.35250 1.42823 1.45589 1.47040 1.52517 1.68401 1.71539 22.27316 22.40274 22.42735 22.51492 22.53914 22.55736 22.58033 22.58789 22.60689 22.61533 22.64293 22.65128 22.67290 22.68488 22.69333 22.73719 22.74211 22.77245 31.49054 41.55050 41.57707 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N C C 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 H -0.269762 -0.261169 -0.385824 -0.354769 -0.423422 -0.633972 0.497270 0.339058 0.319192 0.115598 -0.556417 -0.427932 -0.399866 -0.404558 -0.236480 -0.252485 0.235675 0.143296 -0.161437 -0.310407 -0.775272 0.283715 0.232298 0.235260 0.241332 0.228409 0.334845 0.250634 0.244094 0.260835 0.241093 0.234008 0.236211 0.211778 0.246585 0.214744 0.254761 0.253081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.269762 -0.261169 -0.050979 -0.071054 0.044136 -0.164231 0.497270 0.339058 0.319192 0.115598 -0.305783 -0.183838 -0.139031 -0.163465 -0.002472 -0.016274 0.235675 0.143296 0.050341 -0.063822 -0.052686 0.00000 -2.95297083e+00 -1.82353229e+00 -4.07759884e-01 2.97236461e+02 1.44993656e+01 1.79704162e+02 2.69063146e+00 2.30181136e+01 1.68578211e+02 -4.3631 -2.8863 -0.0003 0.0001 0.0004 9.7717 21.1681 30.0932 45.6133 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0058 29.9739 45.5270 62.6395 74.0940 90.0953 113.3764 139.4594 142.6887 209.6961 225.2409 228.4235 250.6172 276.4805 297.9216 343.5270 370.3248 395.5926 415.9196 435.6650 450.2366 487.1794 490.5830 506.9243 541.1360 548.3157 564.1838 592.7147 595.4194 609.8468 627.5143 666.3172 719.0234 741.6399 754.2704 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