Gaussian 09 GINC-KIMIK2025 CBGUSER 000275636 EM64L-G09RevD.01 20-Mar-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 258.16479999999984 0 1 AuxInfo=1/0/N:10,11,8,13,6,12,7,16,17,18,19,15,20,9,14,5,2,3,4,1/E:(8,9)(10,11)(18,19)/CRV:4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1,18.1,19.1/rA:37OO1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s8;s10;s9;s11s12;s1s2;s14;s15;s15;s16;s17;s5s18s19;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5376.inp" -scrdir="/scratch/" chk=000275636.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275636 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 16 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 (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 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 9 14 14 5 5 20 7 8 21 22 9 23 24 10 25 26 12 27 11 28 29 13 30 31 13 32 33 15 16 17 18 34 19 35 20 36 20 37 1.4902 1.3658 1.2107 1.2192 1.2194 1.4871 1.5329 1.5365 1.1092 1.1084 1.5311 1.1105 1.1078 1.5359 1.1088 1.1068 1.4969 1.1159 1.5374 1.1077 1.1091 1.5004 1.1097 1.1114 1.3363 1.0905 1.0918 1.4941 1.4035 1.4019 1.3956 1.096 1.3961 1.0953 1.402 1.0961 1.4018 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 3 3 4 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 1 1 1 7 7 12 8 8 8 11 11 28 10 10 10 13 13 30 9 9 13 11 11 12 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 5 5 18 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 4 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 12 27 12 27 27 11 28 29 28 29 29 13 30 31 30 31 31 13 32 32 12 33 33 2 15 15 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 118.3052 125.0736 117.4806 117.4458 114.1549 109.3441 108.3169 109.9397 109.3247 105.3797 112.9945 109.4523 110.3625 109.0623 109.2211 105.4656 113.7389 108.8633 110.5047 108.396 109.9536 104.9851 103.1717 105.0188 108.1655 114.6825 112.2864 112.5766 114.2154 109.9311 108.6511 109.6707 108.4424 105.5531 112.6176 109.0786 109.8349 109.5877 110.4198 105.0155 123.0965 114.6491 122.2509 124.5866 114.8266 120.5866 122.6761 110.4292 126.8924 117.8789 121.2637 120.8573 119.7697 119.6706 120.5597 119.7414 119.7165 120.5421 118.9324 120.9941 120.0735 118.9801 120.9898 120.0301 119.152 119.129 121.719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 3 3 4 4 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 7 7 27 27 8 8 8 28 28 28 29 29 29 10 10 30 30 31 31 9 9 32 32 1 1 2 2 14 14 17 17 14 14 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 14 14 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 12 27 2 15 18 19 18 19 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 12 27 1 12 27 1 12 27 11 28 29 11 28 29 11 28 29 13 32 13 32 13 32 13 30 31 13 30 31 13 30 31 12 33 12 33 12 33 11 33 11 33 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 5 19 5 19 5 18 5 18 126.3875 -113.1595 7.2635 -2.0381 178.4769 -0.0229 179.9878 179.9898 0.0005 56.9163 178.6614 -65.6974 -66.6952 55.0499 170.6912 178.9553 -59.2996 56.3417 -105.6791 133.3519 18.5489 17.6106 -103.3584 141.8386 132.8367 11.8677 -102.9353 161.9391 48.3327 -81.8324 39.9747 -73.6317 156.2032 -74.8131 171.5805 41.4154 77.1581 -46.5999 -161.6504 -161.6117 74.6302 -40.4202 -47.3668 -171.1248 73.8248 156.114 -24.5515 -91.369 87.9655 38.6538 -142.0117 -78.5808 159.5229 44.929 45.3171 -76.5792 168.8269 160.1122 38.2159 -76.378 82.5977 -97.2593 -155.7946 24.3484 -40.5863 139.5566 -1.4316 178.4176 179.2835 -0.8672 178.4282 -1.6728 -1.0298 178.8692 179.9479 -0.0024 0.0485 -179.9018 -179.9482 0.0481 -0.0522 179.9441 -0.0088 -179.9947 179.941 -0.0448 0.0161 -179.9946 -179.9802 0.0091 179.9838 -0.0272 -0.0302 179.9587 -179.9874 0.0236 0.0231 -179.9658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 9881 LenP2D= 31790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.66D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00308 0.00474 0.00540 0.00644 0.00816 0.00982 0.01236 0.01575 0.01606 0.01711 0.01868 0.02057 0.02074 0.02086 0.02098 0.02104 0.02107 0.02114 0.02127 0.02757 0.03220 0.03387 0.03914 0.04408 0.04548 0.04671 0.04915 0.05237 0.05381 0.05900 0.06131 0.06655 0.07257 0.08009 0.08294 0.08479 0.08876 0.08950 0.08993 0.09656 0.09700 0.10353 0.12475 0.12724 0.13463 0.14928 0.15518 0.15883 0.15999 0.16000 0.16009 0.16034 0.17332 0.19247 0.20773 0.21858 0.22009 0.22562 0.23898 0.24620 0.24994 0.24999 0.25039 0.25428 0.25679 0.27268 0.27967 0.28305 0.28547 0.29183 0.30602 0.31288 0.31534 0.32187 0.32542 0.32560 0.32610 0.32631 0.32694 0.32718 0.32766 0.32799 0.32840 0.32916 0.33276 0.33699 0.34111 0.34135 0.34160 0.34236 0.34650 0.34854 0.36622 0.41321 0.41868 0.45241 0.45468 0.45689 0.46884 0.53740 0.57750 0.73967 0.95687 0.98430 RFO step: Lambda=-3.35747338D-09. 1 2 0.00026573 0.00000005 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.85266 2.62941 2.37318 2.43882 2.43921 2.81140 2.93229 2.94813 2.09103 2.09237 2.91756 2.09285 2.09286 2.93771 2.09353 2.09753 2.84955 2.08716 2.94991 2.09525 2.09567 2.87369 2.09076 2.09501 2.56868 2.07506 2.07728 2.83320 2.68170 2.68163 2.65775 2.06792 2.65971 2.06466 2.66922 2.06506 2.66887 2.06514 2.04956 2.16700 2.05814 2.05805 2.02495 1.90670 1.86242 1.90219 1.90599 1.85396 1.98061 1.90498 1.92005 1.89965 1.88508 1.87017 2.02819 1.89070 1.92087 1.86235 1.91045 1.84112 1.85217 1.89083 1.86658 1.98712 1.92705 1.93399 2.03635 1.90038 1.88371 1.90515 1.87327 1.85675 2.00508 1.88465 1.89114 1.89664 1.92452 1.85569 2.14107 2.02962 2.11007 2.18514 2.03551 2.06220 2.16841 1.94887 2.16587 2.05692 2.12857 2.09770 2.09988 2.06942 2.11388 2.09624 2.08020 2.10674 2.06682 2.12975 2.08661 2.06969 2.12815 2.08534 2.07397 2.07318 2.13603 2.31045 -1.83237 0.25309 -0.04193 3.10834 -0.00238 3.13959 3.13919 -0.00202 0.91419 3.03601 -1.19984 -1.24369 0.87814 2.92547 3.04210 -1.11926 0.92807 -1.76723 2.42091 0.41619 0.39299 -1.70205 2.57641 2.41132 0.31627 -1.68845 3.00921 0.93106 -1.25724 0.88440 -1.19374 2.90114 -1.14043 3.06461 0.87631 1.24902 -0.91614 -2.92480 -2.92392 1.19411 -0.81455 -0.93970 -3.10485 1.16967 2.60939 -0.60649 -1.61778 1.44951 0.56683 -2.64906 -1.26569 2.89805 0.89490 0.89702 -1.22242 3.05761 2.90261 0.78316 -1.21999 1.40246 -1.71076 -2.76783 0.40214 -0.74031 2.42966 -0.04621 3.06661 -3.11017 0.00265 3.12474 -0.01809 -0.00819 3.13216 3.14068 0.00008 0.00031 -3.14029 -3.14004 0.00189 0.00028 -3.14097 -0.00051 3.14151 3.14006 -0.00110 -0.00064 3.14141 3.14061 -0.00053 -3.14106 0.00014 0.00012 3.14131 -3.14155 0.00044 -0.00041 3.14158 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00008 0.00005 0.00009 0.00007 0.00003 0.00008 0.00007 0.00004 0.00008 0.00004 0.00003 0.00005 0.00004 0.00003 0.00004 0.00005 0.00004 0.00005 -0.00003 -0.00004 0.00000 -0.00001 -0.00003 -0.00005 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00015 0.00016 0.00016 0.00017 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00004 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-0.00005 -0.00006 -0.00008 -0.00004 -0.00006 -0.00007 0.00010 0.00005 0.00013 0.00008 0.00013 0.00008 -0.00008 -0.00003 -0.00006 -0.00001 0.00031 0.00030 0.00026 0.00026 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 2.85260 2.62942 2.37316 2.43883 2.43921 2.81136 2.93228 2.94813 2.09103 2.09238 2.91759 2.09285 2.09286 2.93772 2.09353 2.09752 2.84955 2.08716 2.94991 2.09525 2.09566 2.87369 2.09076 2.09502 2.56867 2.07507 2.07728 2.83320 2.68170 2.68163 2.65775 2.06792 2.65970 2.06466 2.66923 2.06506 2.66888 2.06514 2.04951 2.16700 2.05813 2.05805 2.02496 1.90670 1.86243 1.90216 1.90600 1.85396 1.98064 1.90499 1.92005 1.89963 1.88506 1.87017 2.02818 1.89070 1.92086 1.86237 1.91045 1.84113 1.85222 1.89083 1.86660 1.98710 1.92700 1.93399 2.03633 1.90038 1.88371 1.90517 1.87327 1.85675 2.00507 1.88467 1.89113 1.89665 1.92451 1.85569 2.14106 2.02962 2.11007 2.18513 2.03551 2.06221 2.16839 1.94888 2.16588 2.05691 2.12858 2.09770 2.09988 2.06942 2.11388 2.09624 2.08020 2.10674 2.06683 2.12975 2.08661 2.06970 2.12815 2.08534 2.07398 2.07319 2.13601 2.30982 -1.83300 0.25247 -0.04187 3.10836 -0.00235 3.13962 3.13923 -0.00198 0.91414 3.03597 -1.19988 -1.24372 0.87812 2.92545 3.04207 -1.11928 0.92805 -1.76720 2.42093 0.41620 0.39301 -1.70204 2.57642 2.41132 0.31627 -1.68846 3.00926 0.93110 -1.25716 0.88444 -1.19373 2.90120 -1.14037 3.06465 0.87639 1.24903 -0.91613 -2.92479 -2.92390 1.19412 -0.81454 -0.93967 -3.10483 1.16970 2.60941 -0.60650 -1.61772 1.44956 0.56681 -2.64909 -1.26574 2.89798 0.89482 0.89698 -1.22248 3.05754 2.90257 0.78310 -1.22006 1.40256 -1.71071 -2.76770 0.40222 -0.74018 2.42974 -0.04629 3.06658 -3.11023 0.00264 3.12505 -0.01779 -0.00792 3.13242 3.14066 0.00006 0.00029 -3.14030 -3.14004 0.00188 0.00028 -3.14099 -0.00049 3.14153 3.14008 -0.00109 -0.00062 3.14142 3.14064 -0.00051 -3.14107 0.00013 0.00011 3.14131 -3.14156 0.00043 -0.00040 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001194 0.000266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.276620e-09 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 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 9 14 14 5 5 20 7 8 21 22 9 23 24 10 25 26 12 27 11 28 29 13 30 31 13 32 33 15 16 17 18 34 19 35 20 36 20 37 1.5096 1.3914 1.2558 1.2906 1.2908 1.4877 1.5517 1.5601 1.1065 1.1072 1.5439 1.1075 1.1075 1.5546 1.1078 1.11 1.5079 1.1045 1.561 1.1088 1.109 1.5207 1.1064 1.1086 1.3593 1.0981 1.0992 1.4993 1.4191 1.4191 1.4064 1.0943 1.4075 1.0926 1.4125 1.0928 1.4123 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 4 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 1 1 1 7 7 12 8 8 8 11 11 28 10 10 10 13 13 30 9 9 13 11 11 12 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 5 5 18 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 4 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 12 27 12 27 27 11 28 29 28 29 29 13 30 31 30 31 31 13 32 32 12 33 33 2 15 15 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 117.431 124.1597 117.9226 117.9177 116.0208 109.2459 106.7088 108.9872 109.2052 106.224 113.4804 109.1475 110.011 108.8419 108.0069 107.1531 116.2066 108.3292 110.0576 106.705 109.4609 105.4884 106.1215 108.3364 106.9469 113.8534 110.4116 110.8093 116.6741 108.8837 107.9285 109.1571 107.3302 106.3842 114.8828 107.9823 108.3545 108.6695 110.2668 106.3231 122.6743 116.2885 120.8981 125.1996 116.6261 118.1552 124.2408 111.6623 124.095 117.8529 121.9579 120.1892 120.3144 118.5689 121.1166 120.106 119.1869 120.7071 118.4203 122.0258 119.5539 118.5846 121.9341 119.4813 118.8299 118.7845 122.3855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 9 9 3 3 4 4 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 7 7 27 27 8 8 8 28 28 28 29 29 29 10 10 30 30 31 31 9 9 32 32 1 1 2 2 14 14 17 17 14 14 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 9 14 14 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 12 27 2 15 18 19 18 19 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 12 27 1 12 27 1 12 27 11 28 29 11 28 29 11 28 29 13 32 13 32 13 32 13 30 31 13 30 31 13 30 31 12 33 12 33 12 33 11 33 11 33 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 5 19 5 19 5 18 5 132.3791 -104.9873 14.5008 -2.4025 178.0946 -0.1365 179.8854 179.8625 -0.1156 52.379 173.9507 -68.7456 -71.2581 50.3136 167.6173 174.2993 -64.129 53.1746 -101.2548 138.7082 23.8461 22.5168 -97.5203 147.6177 138.1582 18.1212 -96.7409 172.4149 53.3459 -72.0346 50.6726 -68.3964 166.223 -65.3418 175.5892 50.2087 71.5634 -52.4909 -167.5787 -167.5283 68.4174 -46.6704 -53.8407 -177.895 67.0171 149.5073 -34.7494 -92.6923 83.0511 32.4768 -151.7799 -72.5188 166.046 51.2738 51.3957 -70.0395 175.1883 166.3071 44.872 -69.9003 80.3551 -98.0191 -158.5849 23.0409 -42.4166 139.2091 -2.6475 175.7041 -178.1995 0.1521 179.0346 -1.0367 -0.4692 179.4596 179.9476 0.0046 0.0175 -179.9255 -179.9109 0.1085 0.0162 -179.9644 -0.0291 179.9954 179.9124 -0.0631 -0.0368 179.9895 179.9435 -0.0301 -179.9694 0.0078 0.0067 179.984 -179.9975 0.0252 -0.0232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 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1.17436 0.81402 0.75391 0.55489 0.92481 0.86949 0.83249 0.06103 0.17772 0.19169 1.17440 0.81394 0.77212 0.35071 0.79115 0.90603 0.88189 -0.04408 -0.04250 0.04119 0.51221 0.26934 0.51542 0.27398 0.51055 0.27013 0.51354 0.26254 0.51557 0.27752 0.51536 0.28788 0.50578 0.23766 0.51415 0.27363 0.51544 0.27476 0.51360 0.27442 0.51181 0.27767 0.51523 0.23326 0.51920 0.25434 0.50830 0.21295 0.50881 0.20984 0.50574 0.20633 0.50597 0.20781 5.6660 0.7977 0.2707 5.7283 -138.0032 -117.6024 -115.9946 5.4063 5.4196 -1.6485 -14.1365 6.2644 7.8721 5.4063 5.4196 -1.6485 271.9902 -5.2520 14.5974 -20.0762 -38.0764 -25.3516 -16.8796 -3.0130 2.3341 -4.4996 -12389.4158 -821.7605 -594.2674 97.0256 235.6867 31.7656 -41.8026 101.7835 -50.4117 -1919.9425 -1873.0462 -235.1423 -88.6705 46.1081 17.6937 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 0 258.16479999999984 AuxInfo=1/0/N:10,11,8,13,6,12,7,16,17,18,19,15,20,9,14,5,2,3,4,1/E:(8,9)(10,11)(18,19)/CRV:4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1,18.1,19.1/rA:37OO1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s8;s10;s9;s11s12;s1s2;s14;s15;s15;s16;s17;s5s18s19;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340853 0.000000 7.336068 7.051730 0.000000 6.945526 7.403733 2.280877 0.000000 6.457528 6.543102 1.290571 1.290773 0.000000 3.857932 5.152662 11.090714 10.524250 10.170181 0.000000 2.440641 4.024616 9.559976 8.991879 8.631014 1.551703 0.000000 4.543188 5.147878 11.705776 11.412108 10.907343 1.560085 2.639249 0.000000 1.509562 2.810145 8.802080 8.452654 7.956926 2.588527 1.543904 3.110727 0.000000 5.060732 5.438688 12.212544 11.998698 11.450940 2.644349 3.635682 1.554569 3.559768 0.000000 4.403426 4.512858 11.258173 11.162664 10.553304 3.367314 3.778313 2.651843 3.050588 1.561026 0.000000 2.446390 3.674121 9.427268 8.989337 8.555732 3.044300 2.557421 3.532882 1.507919 3.388190 2.557961 0.000000 3.683490 4.367835 10.538226 10.230215 9.736147 3.333301 3.416031 3.329292 2.516859 2.597490 1.520691 1.359285 0.000000 1.391422 1.255834 6.477659 6.495593 5.781268 4.940727 3.584258 5.314371 2.479937 5.741085 4.893305 3.373213 4.395355 0.000000 2.392482 2.436354 5.018994 5.017778 4.282740 6.184841 4.713344 6.724189 3.799933 7.203601 6.336437 4.565431 5.687971 1.499267 0.000000 3.694789 2.874296 4.180489 4.803740 3.780045 7.389511 5.959685 7.748734 4.974021 8.169924 7.213853 5.727950 6.714308 2.499934 1.419093 0.000000 2.765521 3.709900 4.806344 4.180592 3.781832 6.434110 4.914214 7.260852 4.272104 7.821753 7.054050 4.913277 6.182178 2.552201 1.419057 2.460250 0.000000 4.843268 4.280234 2.774896 3.653129 2.497022 8.603885 7.120134 9.069671 6.227668 9.526640 8.567794 6.928624 7.973893 3.802077 2.450844 1.406422 2.842588 0.000000 4.172955 4.883853 3.652413 2.773828 2.496278 7.793867 6.265826 8.654395 5.679233 9.228305 8.433039 6.267550 7.528513 3.836199 2.449146 2.838655 1.407458 2.475217 0.000000 5.004661 5.083480 2.382670 2.382778 1.487729 8.754246 7.223547 9.444219 6.494578 9.972193 9.081556 7.131522 8.303485 4.293617 2.795011 2.421593 2.424387 1.412492 1.412305 0.000000 4.191580 5.670725 11.471978 10.789104 10.502608 1.106524 2.182683 2.186680 2.924874 2.671768 3.300132 2.822014 2.965095 5.379339 6.583052 7.846890 6.722149 9.033014 8.069288 9.104373 0.000000 4.589823 5.972525 11.604965 10.935868 10.652078 1.107234 2.149810 2.190042 3.506366 3.468150 4.409132 4.079414 4.420780 5.694332 6.836483 8.054902 6.971533 9.209924 8.273519 9.280826 1.770588 0.000000 2.580874 4.618935 9.384127 8.562481 8.354044 2.182120 1.107487 3.568457 2.171311 4.485143 4.587546 2.871088 3.917373 3.901122 4.762259 6.115130 4.635781 7.133946 5.906980 7.019424 2.446845 2.497714 0.000000 2.693128 3.935963 9.318258 8.852754 8.443780 2.193278 1.107493 2.971422 2.160400 4.215880 4.447213 3.483982 4.322340 3.567636 4.618796 5.756503 4.899107 6.895401 6.193342 7.055875 3.093046 2.437775 1.782286 0.000000 5.550694 6.137808 12.647443 12.331580 11.846672 2.179044 3.458026 1.107847 4.164771 2.152696 3.547726 4.599616 4.331124 6.324195 7.709710 8.720463 8.217518 10.030645 9.594425 10.396329 2.763116 2.296585 4.293750 3.626974 0.000000 4.246108 4.449608 11.110727 10.990067 10.394151 2.203104 2.691502 1.109964 2.955873 2.190540 2.865249 3.730884 3.672588 4.775961 6.199095 7.095928 6.889887 8.437413 8.264225 8.927471 3.052548 2.783761 3.766489 2.682080 1.765247 0.000000 2.114384 2.303976 8.966999 8.886790 8.250067 2.945719 2.189275 2.907474 1.104476 3.291188 2.706884 2.162643 2.705655 2.495644 3.976145 4.918581 4.760095 6.271122 6.146884 6.764174 3.472126 3.871605 3.083329 2.438210 3.955708 2.426548 0.000000 5.609255 6.292278 12.865301 12.496190 12.035882 2.836173 4.038558 2.182139 4.118328 1.108756 2.191369 3.658691 2.788345 6.451901 7.861307 8.918610 8.334649 10.238442 9.731185 10.576130 2.460994 3.543653 4.686485 4.773694 2.527597 3.098913 4.099552 0.000000 5.944245 5.988767 12.932239 12.855230 12.239304 3.555111 4.568166 2.169770 4.474280 1.108979 2.167481 4.390889 3.502668 6.469205 7.960833 8.814729 8.693213 10.200880 10.095843 10.752714 3.696551 4.231927 5.487385 4.987895 2.367747 2.545554 4.002938 1.775627 0.000000 5.355824 5.245894 11.952945 11.942730 11.299494 4.384260 4.876670 3.554835 4.086318 2.174228 1.106383 3.401045 2.147959 5.731594 7.142186 7.922876 7.908746 9.269348 9.257371 9.843209 4.200656 5.390307 5.649326 5.550836 4.293712 3.789857 3.705408 2.566831 2.373836 0.000000 4.055898 3.678093 10.616773 10.701261 9.996208 3.655670 3.757640 2.830134 2.846466 2.180777 1.108634 2.799348 2.170145 4.273241 5.748161 6.487770 6.637606 7.875122 7.999921 8.516571 3.882891 4.676482 4.687685 4.199474 3.764497 2.594309 2.138548 3.093781 2.545976 1.772742 0.000000 2.607865 4.208329 9.142410 8.503577 8.193029 3.703191 3.079573 4.467668 2.224023 4.352226 3.551195 1.098077 2.141581 3.633561 4.534815 5.770577 4.601814 6.826849 5.865604 6.840969 3.301961 4.621684 2.994005 4.041686 5.487930 4.737413 3.085834 4.441410 5.389802 4.274659 3.861666 0.000000 4.518678 5.271707 11.108438 10.726536 10.288741 4.131745 4.328402 4.188423 3.500137 3.238679 2.240350 2.113316 1.099247 5.242975 6.421948 7.441169 6.813648 8.636875 8.099075 8.902722 3.518946 5.161838 4.660792 5.308676 5.092879 4.668826 3.784693 3.107526 4.067294 2.402849 3.056476 2.442005 0.000000 4.031781 2.526100 4.859982 5.785665 4.676258 7.486108 6.162882 7.622489 5.079961 7.962804 6.965540 5.850812 6.668647 2.667883 2.167153 1.094294 3.440936 2.183162 3.932557 3.426401 7.998463 8.202374 6.501439 5.921625 8.579407 6.876200 4.788179 8.797553 8.490732 7.598778 6.127024 6.066731 7.433467 0.000000 2.399320 4.016976 5.782317 4.851319 4.671216 5.738862 4.251726 6.736042 3.805804 7.333926 6.683516 4.369048 5.703964 2.763795 2.172463 3.443711 1.092572 3.934971 2.178337 3.424301 5.939682 6.226150 3.790484 4.368220 7.667389 6.508394 4.509568 7.736591 8.279259 7.584758 6.415067 3.945835 6.297957 4.330468 0.000000 5.831823 4.964244 2.428500 3.973416 2.692107 9.550378 8.090626 9.917863 7.158629 10.340757 9.341687 7.858641 8.831821 4.690084 3.454127 2.191403 3.934907 1.092782 3.453473 2.170713 10.010977 10.167306 8.165716 7.820142 10.868633 9.222860 7.096997 11.100304 10.949599 9.986589 8.584369 7.803135 9.491711 2.551458 5.027413 0.000000 4.840742 5.860062 3.970919 2.425349 2.689704 8.243846 6.740964 9.246076 6.310307 9.856517 9.125382 6.818513 8.119370 4.739204 3.452492 3.930993 2.191424 3.453021 1.092824 2.169795 8.447968 8.643776 6.218077 6.713479 10.156378 8.944887 6.904880 10.271109 10.778734 9.968111 8.785100 6.287437 8.622384 5.025084 2.543449 4.335254 0.000000 1.1094816 0.1129167 0.1092098 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 9817 LenP2D= 31513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.08D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -935.633073291416 -935.715592610450 -0.082519319035 -929.888092609074 5.827500001376 -935.807856420120 -5.919763811046 -936.076900025593 -0.269043605473 -935.934679334226 0.142220691367 -936.103466460207 -0.168787125981 -936.138686488112 -0.035220027904 -936.140913374815 -0.002226886703 -936.141209918760 -0.000296543945 -936.141256632127 -0.000046713367 -936.141262572766 -0.000005940639 -936.141391014350 -0.000128441584 -936.141387508562 0.000003505788 -936.141392648354 -0.000005139792 -936.141392904415 -0.000000256060 -936.141392923808 -0.000000019393 -936.141392964895 -0.000000041087 -936.141392975940 -0.000000011045 -936.141392976596 -0.000000000655 -936.141392976659 -0.000000000064 -936.141392976699 -0.000000000040 -936.141392977 22 9.328373467447e+02 -5.129294151804e+03 1.788193419209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22916741e+00 3.13853441e-01 1.06514591e-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 8 8 8 8 7 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 0.000314806 0.011672349 0.009187611 0.016119322 -0.052630520 -0.042823308 -0.061771844 -0.058091573 -0.046202937 -0.021396317 0.071873547 0.060664081 0.069289636 -0.011456583 -0.012026594 -0.000096144 0.012375178 0.001260246 0.001312123 0.010663182 -0.002150759 0.008754843 0.003703411 -0.004652274 -0.007057952 -0.000031280 -0.003017550 0.012765414 -0.003939076 -0.006279100 0.002975885 -0.013218898 -0.002410697 -0.012509283 0.004811978 -0.000150538 0.012311401 -0.013378264 0.007508447 -0.022907461 0.035691070 0.029368094 0.010252768 -0.005586479 -0.004840694 0.000203070 -0.007474707 -0.006157759 0.004796962 0.008493301 0.006869710 -0.010917193 -0.007390299 -0.005755565 -0.005435110 0.009634565 0.008294038 0.006511379 -0.001248213 -0.001284313 -0.000122206 -0.000513332 -0.002156881 -0.002043184 -0.000084930 -0.000250364 0.000916148 -0.003073163 0.001361362 0.000492525 -0.001836742 -0.000509660 0.000437212 -0.000877505 0.001059243 -0.000366279 -0.001345818 -0.000722533 -0.000098032 0.005434066 0.004926449 -0.000228472 0.000748550 -0.000019214 -0.000340068 -0.000854696 -0.000557806 -0.000752441 0.002111883 0.001138459 0.001627541 0.002323711 -0.000184402 -0.000664548 0.002391534 0.004834522 -0.001571747 0.001346154 0.006005462 0.001066122 0.001179629 0.000976486 -0.001307368 -0.001639410 -0.001464672 0.000249216 0.001863088 0.001532632 -0.000810724 -0.001645708 -0.001369221 0.071873547 0.017476176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -936.164039310570 -936.164123353667 -0.000084043098 -936.164122991267 0.000000362400 -936.164123718501 -0.000000727234 -936.164123976364 -0.000000257863 -936.164124015730 -0.000000039367 -936.164124019944 -0.000000004214 -936.164124021671 -0.000000001727 -936.164124021664 0.000000000007 -936.164124021692 -0.000000000028 -936.164124022 10 9.316797273866e+02 -5.086423419701e+03 1.767569401845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817670 -18.808011 -18.807952 -18.773820 -14.218373 -10.045233 -9.988208 -9.969079 -9.957730 -9.948136 -9.947836 -9.944815 -9.943695 -9.912992 -9.909083 -9.908295 -9.904980 -9.903102 -9.901582 -9.900340 -1.117262 -1.018729 -0.962085 -0.943224 -0.828829 -0.766556 -0.754451 -0.717933 -0.713479 -0.709033 -0.670708 -0.630110 -0.618978 -0.588107 -0.571693 -0.543211 -0.529388 -0.524508 -0.508684 -0.487972 -0.479008 -0.475923 -0.460187 -0.437264 -0.431164 -0.425468 -0.423674 -0.416393 -0.412655 -0.408111 -0.402452 -0.390367 -0.381870 -0.378270 -0.364870 -0.354846 -0.342175 -0.338137 -0.333745 -0.314365 -0.310989 -0.309083 -0.292605 -0.284613 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1.952843 3.202021 2.421910 2.014664 2.421565 2.414229 2.337320 2.155819 2.625914 2.436256 2.177454 1.885277 2.435335 2.482816 2.338884 2.388234 2.376835 2.716985 2.632765 2.837510 2.728830 2.822009 2.894453 2.759253 2.934691 2.860064 2.886744 2.959205 2.934771 3.110735 2.947311 3.016689 2.940276 3.061893 2.797161 2.823237 2.843059 2.784377 2.628305 2.690250 2.640262 2.721909 2.657617 2.896288 2.764471 2.850774 2.900160 2.866627 2.897652 2.989519 3.709925 2.859143 3.000050 2.950077 4.820132 4.996967 5.360667 5.352323 57.410789 57.407890 57.409580 57.411010 57.408788 57.411900 57.405138 57.392142 57.391237 57.394437 57.385092 57.371827 57.397081 57.396940 57.382590 80.066833 105.851804 105.848515 105.838739 105.839028 9.316797273866D+02 PT4679.600S 2018-03-20T06:15:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N 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 -0.315880 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209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81767 -18.80801 -18.80795 -18.77382 -14.21837 -10.04523 -9.98821 -9.96908 -9.95773 -9.94814 -9.94784 -9.94481 -9.94369 -9.91299 -9.90908 -9.90830 -9.90498 -9.90310 -9.90158 -9.90034 -1.11726 -1.01873 -0.96209 -0.94322 -0.82883 -0.76656 -0.75445 -0.71793 -0.71348 -0.70903 -0.67071 -0.63011 -0.61898 -0.58811 -0.57169 -0.54321 -0.52939 -0.52451 -0.50868 -0.48797 -0.47901 -0.47592 -0.46019 -0.43726 -0.43116 -0.42547 -0.42367 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13239 0.85927 0.94539 0.92729 1.01592 1.17794 1.22078 0.23659 0.37031 0.42985 1.13254 0.85915 0.97599 0.85767 1.27549 1.06268 1.03588 0.41218 0.29745 0.33775 1.13277 0.85882 0.99216 0.93101 1.19567 1.04060 1.04786 0.35489 0.30539 0.34212 1.13277 0.85882 0.99208 0.93062 1.33051 0.96122 0.99268 0.42815 0.26299 0.31265 1.15967 0.83046 0.89547 0.64628 1.00422 0.94830 0.95431 0.17467 0.13495 0.22429 1.17430 0.81424 0.72338 0.63217 0.84479 0.89392 0.91248 0.08019 0.14921 0.17012 1.17432 0.81418 0.72772 0.63008 0.87484 0.85851 0.92198 0.10913 0.11335 0.22658 1.17432 0.81426 0.72414 0.63399 0.90270 0.86714 0.87812 0.12976 0.08813 0.16008 1.17446 0.81393 0.74709 0.60247 0.64985 0.94795 0.94754 -0.03581 0.08382 0.10243 1.17435 0.81424 0.72687 0.62300 0.87317 0.86956 0.89464 0.16712 0.09497 0.15448 1.17428 0.81423 0.72429 0.66391 0.89069 0.89065 0.88890 0.14716 0.15476 0.12924 1.17442 0.81408 0.75521 0.49032 0.88470 0.82466 0.88783 0.12605 0.18241 0.07779 1.17448 0.81412 0.75696 0.49773 0.86554 0.79210 0.91160 0.07887 0.17157 0.08428 1.17459 0.81387 0.80493 0.22189 0.90069 0.79049 0.76419 0.06871 0.11977 0.14371 1.17438 0.81386 0.75794 0.48864 0.89349 0.87911 0.82471 -0.05625 -0.08104 0.07510 1.17440 0.81400 0.75483 0.57373 0.91778 0.88212 0.80681 0.03064 0.16781 0.19505 1.17439 0.81398 0.75413 0.58048 0.93540 0.87121 0.80060 0.05880 0.14405 0.17852 1.17438 0.81403 0.75511 0.56726 0.94632 0.86748 0.80201 0.11062 0.13960 0.17523 1.17438 0.81404 0.75513 0.55976 0.92249 0.88122 0.81181 0.06994 0.16392 0.19269 1.17443 0.81398 0.77236 0.35904 0.77526 0.91575 0.87143 -0.07073 -0.07530 0.07610 0.51278 0.27121 0.51529 0.27805 0.51192 0.27320 0.51304 0.26785 0.51519 0.28509 0.51338 0.29340 0.51170 0.24063 0.51352 0.28089 0.51470 0.27886 0.51436 0.27929 0.51145 0.27132 0.51260 0.24347 0.51599 0.26682 0.50800 0.20975 0.50987 0.20882 0.50591 0.20329 0.50609 0.20495 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 O O O O N 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 -0.315725 -0.246772 -0.201284 -0.202485 0.027377 -0.394790 -0.450703 -0.372635 -0.033729 -0.392416 -0.478109 -0.217479 -0.147260 0.197150 0.230036 -0.317163 -0.311562 -0.352042 -0.345382 0.387673 0.216012 0.206656 0.214881 0.219100 0.199720 0.193229 0.247663 0.205587 0.206447 0.206350 0.217222 0.243926 0.217188 0.282246 0.281307 0.290806 0.288958 0.00000 2.47376136e+00 4.06939392e-01 1.29476243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2877 1.0343 0.3291 6.3807 -141.2053 -116.9068 -115.7076 4.7586 4.1152 -0.8491 -16.5988 7.6998 8.8990 4.7586 4.1152 -0.8491 323.5170 -3.8132 14.7614 -16.6051 -31.5968 -19.4559 -13.5370 -2.2194 2.3090 -5.9977 -12932.1933 -886.5884 -553.6762 13.1334 150.9434 -15.9855 -34.5262 67.9181 -46.2186 -1973.7995 -1901.7216 -237.4710 -79.6874 29.8222 -6.2378 0 -936.164124 3.661E-9 6.975E-6 -12.3407788,5.7246174,6.6161614,3.5379202,3.0595721,-0.6312485 C01 [X(C15H17N1O4)] 2.4737614 0.4069394 0.1294762 @ 0.000017315 0.000004542 0.000006156 -0.000001452 0.000011587 0.000016822 -0.000000005 0.000000082 0.000005381 0.000001885 0.000008054 -0.000000059 0.000009435 0.000003171 0.000003487 -0.000003880 -0.000002705 -0.000011902 0.000013034 -0.000000817 -0.000005844 -0.000000712 -0.000002926 -0.000005961 -0.000032164 0.000000130 -0.000001395 -0.000002252 -0.000006141 0.000002885 0.000001973 -0.000002205 0.000002286 0.000011126 -0.000003762 -0.000001620 -0.000002161 0.000012486 0.000004890 0.000002665 -0.000020916 -0.000014484 -0.000001777 0.000003654 0.000006101 -0.000001155 -0.000003093 0.000008253 -0.000002239 0.000005178 -0.000001736 0.000002626 0.000000033 0.000007480 0.000005561 0.000003740 -0.000002407 -0.000015508 0.000003669 0.000004671 0.000001543 0.000000011 -0.000010076 0.000001788 -0.000002564 -0.000012814 0.000000235 -0.000000522 -0.000009058 -0.000000176 -0.000005885 -0.000008701 -0.000000711 -0.000008003 -0.000007350 -0.000000767 -0.000008923 -0.000001518 0.000004488 -0.000004380 -0.000000889 0.000001574 0.000000935 -0.000002516 -0.000000717 -0.000004514 0.000001997 -0.000002011 -0.000000086 0.000007436 -0.000004515 -0.000002422 0.000004556 -0.000000886 0.000009541 0.000000007 0.000000703 0.000008497 0.000003637 -0.000002890 -0.000004310 0.000009480 0.000000523 0.000003938 -0.000003616 -0.000001728 -0.000002955 0.000009954 0.000001235 0.000007877 -0.000003530 258.16479999999984 AuxInfo=1/0/N:10,11,8,13,6,12,7,16,17,18,19,15,20,9,14,5,2,3,4,1/E:(8,9)(10,11)(18,19)/CRV:4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1,18.1,19.1/rA:37OO1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s8;s10;s9;s11s12;s1s2;s14;s15;s15;s16;s17;s5s18s19;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000275636 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:10,11,8,13,6,12,7,16,17,18,19,15,20,9,14,5,2,3,4,1/E:(8,9)(10,11)(18,19)/CRV:4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1,18.1,19.1/rA:37OO1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s8;s10;s9;s11s12;s1s2;s14;s15;s15;s16;s17;s5s18s19;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6261.inp" -scrdir="/scratch/" chk=000275636-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275636 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 16 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 (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| 0.000360 0.000085 0.067888 0.028279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.375856e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1451.0101499570 234 548 234 73 73 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 37 37 37 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 0 258.16479999999984 AuxInfo=1/0/N:10,11,8,13,6,12,7,16,17,18,19,15,20,9,14,5,2,3,4,1/E:(8,9)(10,11)(18,19)/CRV:4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1,18.1,19.1/rA:37OO1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s8;s10;s9;s11s12;s1s2;s14;s15;s15;s16;s17;s5s18s19;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340852 0.000000 7.336068 7.051731 0.000000 6.945526 7.403733 2.280878 0.000000 6.457528 6.543102 1.290571 1.290772 0.000000 3.857932 5.152661 11.090714 10.524250 10.170181 0.000000 2.440641 4.024615 9.559977 8.991880 8.631014 1.551703 0.000000 4.543188 5.147877 11.705776 11.412108 10.907343 1.560085 2.639249 0.000000 1.509562 2.810144 8.802081 8.452654 7.956926 2.588527 1.543904 3.110727 0.000000 5.060733 5.438688 12.212545 11.998699 11.450941 2.644349 3.635683 1.554569 3.559768 0.000000 4.403427 4.512858 11.258174 11.162665 10.553304 3.367314 3.778313 2.651843 3.050589 1.561026 0.000000 2.446391 3.674121 9.427268 8.989338 8.555733 3.044300 2.557421 3.532881 1.507918 3.388190 2.557961 0.000000 3.683490 4.367834 10.538226 10.230215 9.736147 3.333301 3.416031 3.329292 2.516858 2.597490 1.520691 1.359285 0.000000 1.391422 1.255833 6.477659 6.495593 5.781269 4.940727 3.584259 5.314371 2.479938 5.741086 4.893306 3.373213 4.395355 0.000000 2.392482 2.436354 5.018994 5.017779 4.282741 6.184840 4.713344 6.724188 3.799933 7.203602 6.336438 4.565431 5.687971 1.499267 0.000000 3.694788 2.874296 4.180490 4.803740 3.780045 7.389510 5.959685 7.748734 4.974022 8.169925 7.213853 5.727950 6.714307 2.499933 1.419094 0.000000 2.765520 3.709900 4.806345 4.180593 3.781833 6.434110 4.914214 7.260852 4.272104 7.821753 7.054050 4.913277 6.182178 2.552200 1.419057 2.460250 0.000000 4.843268 4.280234 2.774896 3.653129 2.497022 8.603885 7.120135 9.069671 6.227669 9.526641 8.567794 6.928625 7.973893 3.802077 2.450844 1.406423 2.842588 0.000000 4.172955 4.883853 3.652414 2.773829 2.496279 7.793866 6.265826 8.654395 5.679232 9.228306 8.433039 6.267550 7.528513 3.836199 2.449147 2.838655 1.407458 2.475218 0.000000 5.004661 5.083480 2.382671 2.382779 1.487730 8.754246 7.223547 9.444219 6.494578 9.972193 9.081556 7.131522 8.303484 4.293616 2.795011 2.421592 2.424387 1.412492 1.412306 0.000000 4.191580 5.670725 11.471979 10.789104 10.502608 1.106525 2.182683 2.186681 2.924874 2.671769 3.300132 2.822015 2.965096 5.379340 6.583052 7.846890 6.722149 9.033015 8.069288 9.104373 0.000000 4.589823 5.972524 11.604965 10.935868 10.652079 1.107235 2.149810 2.190043 3.506366 3.468151 4.409133 4.079414 4.420781 5.694332 6.836483 8.054901 6.971532 9.209924 8.273518 9.280826 1.770588 0.000000 2.580874 4.618934 9.384127 8.562481 8.354044 2.182120 1.107487 3.568457 2.171311 4.485144 4.587547 2.871088 3.917373 3.901122 4.762258 6.115130 4.635781 7.133946 5.906979 7.019423 2.446845 2.497714 0.000000 2.693127 3.935962 9.318258 8.852754 8.443780 2.193279 1.107494 2.971422 2.160400 4.215880 4.447213 3.483982 4.322340 3.567636 4.618795 5.756503 4.899106 6.895401 6.193342 7.055874 3.093046 2.437776 1.782286 0.000000 5.550694 6.137807 12.647443 12.331580 11.846672 2.179044 3.458026 1.107846 4.164770 2.152695 3.547726 4.599615 4.331123 6.324195 7.709710 8.720462 8.217517 10.030645 9.594424 10.396328 2.763116 2.296585 4.293750 3.626974 0.000000 4.246107 4.449607 11.110727 10.990067 10.394151 2.203104 2.691502 1.109964 2.955873 2.190540 2.865249 3.730883 3.672588 4.775961 6.199095 7.095928 6.889886 8.437413 8.264225 8.927470 3.052549 2.783761 3.766489 2.682080 1.765247 0.000000 2.114383 2.303975 8.966999 8.886790 8.250067 2.945719 2.189275 2.907474 1.104476 3.291189 2.706885 2.162643 2.705655 2.495644 3.976144 4.918581 4.760094 6.271122 6.146884 6.764174 3.472126 3.871605 3.083329 2.438209 3.955708 2.426547 0.000000 5.609255 6.292278 12.865301 12.496191 12.035882 2.836173 4.038558 2.182139 4.118328 1.108756 2.191368 3.658690 2.788345 6.451901 7.861307 8.918610 8.334648 10.238442 9.731185 10.576130 2.460994 3.543653 4.686486 4.773694 2.527597 3.098913 4.099552 0.000000 5.944246 5.988767 12.932239 12.855231 12.239305 3.555111 4.568167 2.169771 4.474280 1.108979 2.167482 4.390889 3.502668 6.469206 7.960833 8.814729 8.693213 10.200881 10.095843 10.752714 3.696552 4.231928 5.487386 4.987896 2.367747 2.545555 4.002939 1.775626 0.000000 5.355825 5.245893 11.952945 11.942730 11.299494 4.384260 4.876669 3.554835 4.086318 2.174229 1.106382 3.401044 2.147960 5.731594 7.142185 7.922876 7.908746 9.269348 9.257371 9.843209 4.200656 5.390307 5.649326 5.550835 4.293711 3.789857 3.705409 2.566830 2.373836 0.000000 4.055898 3.678092 10.616773 10.701261 9.996208 3.655669 3.757640 2.830135 2.846465 2.180778 1.108634 2.799347 2.170144 4.273241 5.748160 6.487770 6.637605 7.875121 7.999920 8.516570 3.882892 4.676483 4.687685 4.199474 3.764497 2.594309 2.138548 3.093781 2.545976 1.772742 0.000000 2.607866 4.208329 9.142410 8.503577 8.193030 3.703190 3.079572 4.467667 2.224022 4.352226 3.551195 1.098077 2.141580 3.633561 4.534816 5.770577 4.601814 6.826849 5.865604 6.840969 3.301960 4.621684 2.994004 4.041686 5.487928 4.737412 3.085834 4.441409 5.389802 4.274659 3.861666 0.000000 4.518678 5.271706 11.108438 10.726537 10.288742 4.131745 4.328401 4.188422 3.500136 3.238679 2.240350 2.113316 1.099247 5.242975 6.421947 7.441169 6.813648 8.636875 8.099075 8.902722 3.518946 5.161838 4.660792 5.308676 5.092878 4.668825 3.784693 3.107525 4.067294 2.402848 3.056475 2.442005 0.000000 4.031782 2.526101 4.859982 5.785665 4.676258 7.486108 6.162882 7.622489 5.079962 7.962805 6.965540 5.850812 6.668647 2.667883 2.167153 1.094293 3.440936 2.183162 3.932557 3.426400 7.998464 8.202374 6.501439 5.921625 8.579407 6.876200 4.788179 8.797553 8.490732 7.598778 6.127024 6.066731 7.433467 0.000000 2.399319 4.016975 5.782317 4.851319 4.671216 5.738862 4.251726 6.736041 3.805803 7.333926 6.683516 4.369048 5.703963 2.763794 2.172462 3.443711 1.092571 3.934970 2.178336 3.424301 5.939682 6.226150 3.790483 4.368220 7.667388 6.508393 4.509566 7.736591 8.279259 7.584757 6.415066 3.945835 6.297957 4.330468 0.000000 5.831823 4.964244 2.428501 3.973417 2.692108 9.550377 8.090626 9.917863 7.158629 10.340757 9.341687 7.858641 8.831820 4.690084 3.454127 2.191403 3.934907 1.092782 3.453474 2.170713 10.010977 10.167306 8.165716 7.820142 10.868632 9.222859 7.096996 11.100303 10.949599 9.986589 8.584369 7.803136 9.491710 2.551457 5.027413 0.000000 4.840742 5.860062 3.970920 2.425349 2.689705 8.243846 6.740963 9.246076 6.310307 9.856517 9.125382 6.818514 8.119370 4.739204 3.452492 3.930993 2.191425 3.453021 1.092824 2.169796 8.447968 8.643776 6.218077 6.713479 10.156377 8.944887 6.904880 10.271109 10.778734 9.968110 8.785099 6.287437 8.622384 5.025084 2.543449 4.335254 0.000000 C15H17NO4 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 0 258.16479999999984 AuxInfo=1/0/N:10,11,8,13,6,12,7,16,17,18,19,15,20,9,14,5,2,3,4,1/E:(8,9)(10,11)(18,19)/CRV:4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1,18.1,19.1/rA:37OO1O1O1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s7;s8;s10;s9;s11s12;s1s2;s14;s15;s15;s16;s17;s5s18s19;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1094816 0.1129167 0.1092098 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= 11935 NPrTT= 61197 LenC2= 9817 LenP2D= 31513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.08D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 221 221 221 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -935.645426506638 -935.687786857833 -0.042360351195 -933.386535022198 2.301251835635 -935.912888182266 -2.526353160069 -936.027488118076 -0.114599935810 -935.851867483671 0.175620634406 -936.118263180534 -0.266395696864 -936.132833517730 -0.014570337196 -936.159293727175 -0.026460209444 -936.163672731345 -0.004379004170 -936.163912357717 -0.000239626372 -936.163941188860 -0.000028831143 -936.164043707658 -0.000102518798 -936.163936343213 0.000107364444 -936.164052961454 -0.000116618241 -936.164060070357 -0.000007108903 -936.164060281332 -0.000000210975 -936.164060282194 -0.000000000862 -936.164060402549 -0.000000120354 -936.164060406445 -0.000000003896 -936.164060406827 -0.000000000382 -936.164060406925 -0.000000000098 -936.164060406899 0.000000000026 -936.164060407 23 9.316800320541e+02 -5.086423958938e+03 1.767569716520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501086. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.59D+02 1.39D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 6.04D+02 6.17D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.63D+00 1.57D-01. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.21D-03 3.62D-03. 74 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.46D-07 2.98D-05. 14 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.09D-11 9.06D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 5.27D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 534 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.248 -10.247 167.753 0.226 13.814 118.614 459.108 -24.794 406.697 4.556 73.451 205.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2803.700S 2018-03-20T06:27:31.000+01:00 -18.81766 -18.80800 -18.80795 -18.77382 -14.21837 -10.04523 -9.98820 -9.96907 -9.95773 -9.94813 -9.94783 -9.94481 -9.94369 -9.91298 -9.90907 -9.90828 -9.90497 -9.90312 -9.90158 -9.90035 -1.11726 -1.01872 -0.96208 -0.94322 -0.82882 -0.76655 -0.75445 -0.71793 -0.71348 -0.70903 -0.67071 -0.63011 -0.61898 -0.58810 -0.57169 -0.54321 -0.52938 -0.52451 -0.50868 -0.48797 -0.47901 -0.47592 -0.46018 -0.43726 -0.43116 -0.42547 -0.42367 -0.41639 -0.41265 -0.40811 -0.40246 -0.39036 -0.38187 -0.37827 -0.36487 -0.35484 -0.34217 -0.33813 -0.33375 -0.31436 -0.31099 -0.30908 -0.29260 -0.28462 -0.27926 -0.27715 -0.26877 -0.26633 -0.26369 -0.26120 -0.24625 -0.24369 -0.22607 -0.14993 -0.09227 -0.07360 -0.03804 -0.01153 0.03881 0.05204 0.07772 0.08245 0.08860 0.09364 0.09721 0.10547 0.10813 0.11672 0.12453 0.12837 0.13232 0.13478 0.13972 0.14244 0.14900 0.15197 0.15594 0.16188 0.16928 0.17361 0.18215 0.18823 0.19035 0.20557 0.20708 0.21624 0.22310 0.22767 0.23058 0.24157 0.24959 0.25325 0.25676 0.26368 0.27516 0.28046 0.28913 0.29495 0.30014 0.30346 0.30819 0.31253 0.31355 0.31856 0.32643 0.32921 0.34107 0.34242 0.34932 0.36237 0.36630 0.36840 0.37238 0.37918 0.38120 0.38742 0.39757 0.40020 0.41025 0.42441 0.42717 0.43309 0.44154 0.44428 0.45629 0.46684 0.47283 0.48109 0.48735 0.49063 0.50804 0.51985 0.52912 0.53861 0.54103 0.55192 0.56611 0.59085 0.60117 0.60531 0.63148 0.63871 0.65759 0.66292 0.66572 0.67120 0.69429 0.69518 0.72159 0.74342 0.76622 0.79789 0.82259 0.83015 0.84344 0.86370 0.87972 0.88372 0.90579 0.91923 0.92766 0.93524 0.94605 0.95424 0.98221 0.98731 1.00768 1.01720 1.03502 1.03908 1.08258 1.08489 1.09417 1.11150 1.12311 1.12706 1.14079 1.16223 1.18322 1.21492 1.21843 1.25536 1.26967 1.33529 1.33938 1.36022 1.37488 1.41691 1.44323 1.47076 1.53658 1.66775 1.73563 1.78641 22.23622 22.40811 22.45812 22.51024 22.53920 22.54333 22.55103 22.59645 22.62230 22.65297 22.66547 22.67191 22.68985 22.71057 22.74192 31.33402 41.44092 41.50835 41.54615 41.55599 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 O O O O N 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 -0.315720 -0.246733 -0.201295 -0.202495 0.027357 -0.394658 -0.450606 -0.373032 -0.033673 -0.392118 -0.478236 -0.217576 -0.147161 0.197100 0.230083 -0.317296 -0.311441 -0.352089 -0.345460 0.387841 0.215954 0.206649 0.214826 0.219050 0.199760 0.193312 0.247741 0.205550 0.206429 0.206339 0.217220 0.243933 0.217167 0.282265 0.281250 0.290807 0.288955 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 O O O O N C C C C C C C C C C C C C C C -0.315720 -0.246733 -0.201295 -0.202495 0.027357 0.027945 -0.016730 0.020040 0.214068 0.019861 -0.054677 0.026357 0.070006 0.197100 0.230083 -0.035031 -0.030191 -0.061281 -0.056504 0.387841 0.00000 2.47497183e+00 4.19408698e-01 3.87430303e-02 2.86247728e+02 -1.02471234e+01 1.67753435e+02 2.25771432e-01 1.38135466e+01 1.18613706e+02 -4.9915 -1.9159 -0.0008 -0.0007 0.0003 2.6717 7.7794 25.7786 39.8272 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1389 25.7192 39.8155 46.6815 70.1787 88.2783 90.4071 154.2362 162.6715 193.2673 230.8922 238.6059 255.7227 275.6591 284.3981 324.9034 351.9912 375.0012 410.2778 423.0483 428.8939 460.3897 487.3935 497.2982 520.5848 546.3014 610.7075 624.0893 650.9412 679.6523 684.1054 708.3122 754.1553 764.0892 771.8904 775.1817 812.5940 848.2877 863.3500 864.0081 880.4105 888.9910 905.4468 968.0702 975.1541 995.1138 1001.9137 1004.4602 1006.2337 1011.8055 1042.8250 1062.7426 1089.4834 1100.2148 1108.3194 1111.1628 1134.2263 1137.6694 1175.1053 1208.8106 1214.3064 1218.6114 1233.5020 1244.0195 1252.5948 1261.3354 1291.5105 1300.9823 1314.0894 1325.9775 1329.0549 1339.4834 1346.8388 1358.5099 1367.1248 1394.4416 1405.3315 1414.1538 1457.6107 1465.0174 1468.9609 1472.9555 1474.3298 1481.6453 1589.1727 1609.1242 1619.1655 1667.1373 2964.2039 2969.7894 2974.6623 2980.4877 2990.0879 3019.9815 3028.1391 3028.9789 3037.8374 3041.1953 3055.7386 3095.1848 3128.6694 3164.9816 3175.9457 3187.8575 3193.6454 4.4082 6.3736 4.9759 9.4774 5.7268 6.5717 7.0355 2.9323 2.3929 5.2804 3.0274 5.5280 5.0376 3.3227 4.5252 2.4693 3.7133 4.4853 2.8885 2.3851 2.4590 4.0662 9.0701 3.1014 4.3076 2.6261 3.9634 6.9959 6.2287 7.6793 3.9032 1.9645 1.7398 4.9119 5.4310 1.6454 7.7203 2.3096 1.9064 1.2514 2.4915 1.6711 3.7976 1.5339 1.5391 1.8310 2.5848 1.3442 2.9483 1.3669 2.6192 5.0272 3.2671 2.2481 1.3330 1.8590 1.7535 1.8476 1.2264 1.1990 6.0117 1.2645 1.2269 3.7924 1.2188 1.1757 1.2580 1.2100 1.2889 1.3082 1.3645 1.3732 1.3619 1.3518 7.8472 1.5641 8.1407 4.5663 1.0844 1.0833 1.0920 1.0935 2.4219 1.0919 9.1533 6.4697 10.3235 6.9765 1.0603 1.0631 1.0637 1.0599 1.0636 1.0976 1.0994 1.0912 1.1002 1.0957 1.1007 1.0849 1.0982 1.0901 1.0890 1.0959 1.0973 0.0001 0.0025 0.0046 0.0122 0.0166 0.0302 0.0339 0.0411 0.0373 0.1162 0.0951 0.1854 0.1941 0.1488 0.2156 0.1536 0.2711 0.3716 0.2865 0.2515 0.2665 0.5078 1.2695 0.4519 0.6878 0.4618 0.8709 1.6054 1.5550 2.0900 1.0763 0.5807 0.5830 1.6896 1.9065 0.5826 3.0035 0.9792 0.8372 0.5504 1.1378 0.7781 1.8344 0.8469 0.8623 1.0683 1.5287 0.7990 1.7588 0.8245 1.6782 3.3453 2.2848 1.6033 0.9647 1.3523 1.3291 1.4089 0.9978 1.0323 5.2228 1.1063 1.0998 3.4579 1.1267 1.1021 1.2363 1.2066 1.3113 1.3551 1.4201 1.4517 1.4555 1.4700 8.6414 1.7919 9.4726 5.3803 1.3575 1.3699 1.3884 1.3978 3.1017 1.4122 13.6197 9.8699 15.9464 11.4243 5.4890 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