Gaussian 09 GINC-KIMIK2070 CBGUSER 000184942 EM64L-G09RevD.01 11-Oct-2017 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 363.0884699999998 0 1 AuxInfo=1/0/N:8,9,10,13,14,17,18,20,15,7,16,12,19,6,11,5,1,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.2,20.1/rA:39IO1NN2CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s2s3s6;s7;s12;s12;s3;s3s4;s13;s14;s1s17s18;s4s15;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27348.inp" -scrdir="/scratch/" chk=000184942.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 000184942 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 39 127 16 14 14 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 1 1 126.9004000 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 20 19 11 11 15 16 16 20 6 8 9 10 7 11 21 12 22 23 24 25 26 27 28 29 30 31 32 13 14 17 33 18 34 20 35 36 19 37 19 38 39 2.113 1.2107 1.443 1.4248 1.4364 1.3335 1.4137 1.5729 1.539 1.5389 1.5339 1.5409 1.5207 1.1204 1.5047 1.1136 1.1116 1.0946 1.0962 1.0967 1.097 1.0946 1.0964 1.0957 1.1 1.0945 1.4031 1.4036 1.3986 1.0886 1.398 1.0917 1.3818 1.073 1.0832 1.3933 1.0914 1.3938 1.092 1.0772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 11 15 16 6 6 6 8 8 9 5 5 5 7 7 11 6 6 6 12 12 22 5 5 5 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 2 2 3 7 7 13 12 12 17 12 12 18 3 3 20 3 3 4 13 13 19 14 14 19 1 1 17 4 4 15 3 3 3 4 5 5 5 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 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 15 16 16 20 8 9 10 9 10 10 7 11 21 11 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 6 6 13 14 14 17 33 33 18 34 34 20 35 35 4 36 36 19 37 37 19 38 38 17 18 18 15 39 39 128.9911 125.2802 105.7287 106.9616 108.3684 108.6762 111.0808 109.1283 109.9533 109.5929 112.9997 109.9923 107.1598 108.0022 107.988 110.6971 111.4144 109.9341 109.3592 110.4948 110.4901 104.9496 112.1079 111.9171 110.8876 107.6784 107.0314 106.9404 111.001 112.5107 112.2851 106.8311 106.2605 107.591 111.3711 111.8161 112.3348 107.0252 106.9778 106.9995 117.0355 125.7262 117.2382 120.2534 120.1015 119.6449 120.271 120.2211 119.5075 120.2978 120.064 119.6382 106.5398 122.4554 131.0009 110.5231 121.6155 127.8614 119.1616 119.9002 120.9382 119.1415 119.871 120.9875 119.2093 119.3077 121.483 110.2463 120.256 129.4976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 11 11 16 16 11 11 15 15 20 20 16 16 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 11 11 11 21 21 21 5 5 7 7 21 21 6 6 22 22 23 23 7 7 14 14 7 7 13 13 12 12 33 33 12 12 34 34 3 3 35 35 13 13 37 37 14 14 38 38 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 11 11 11 11 15 15 15 15 16 16 16 16 16 16 20 20 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 2 6 2 6 20 35 20 35 4 36 4 36 3 36 15 39 7 11 21 7 11 21 7 11 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 22 23 12 22 23 12 22 23 2 3 2 3 2 3 13 14 13 14 13 14 17 33 17 33 18 34 18 34 19 37 19 37 19 38 19 38 4 39 4 39 1 18 1 18 1 17 1 17 177.5876 -2.2884 -2.2906 177.8335 179.9704 -0.6743 -0.1329 179.2223 -179.8611 0.1017 0.2373 -179.7999 -0.24 179.8002 0.1539 -179.7286 -67.5139 171.7088 51.3142 174.0156 53.2384 -67.1562 53.3742 -67.4031 172.2023 -63.088 58.0264 177.348 55.0953 176.2096 -64.4688 175.3282 -63.5574 55.7642 171.4855 51.827 -69.7335 53.4955 -66.163 172.2765 -66.9588 173.3827 51.8223 169.8869 50.1969 -70.1289 -70.163 170.147 49.8211 49.7882 -69.9018 169.7724 164.4533 -72.7072 42.0189 -73.6443 49.1952 163.9213 46.1065 168.946 -76.3279 73.3435 -106.7926 -50.3956 129.4683 -168.4227 11.4411 -90.6882 89.1826 146.7942 -33.3351 31.0929 -149.0364 -179.9669 -0.1802 0.1617 179.9485 -179.9534 0.0017 -0.0819 179.8732 -0.1238 179.8345 -179.9121 0.0462 -0.0342 179.9055 -179.9895 -0.0498 -0.0059 179.8625 -179.285 0.5834 179.9815 0.0058 0.0236 -179.952 -179.9026 0.073 0.1584 -179.866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 234 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 39 39 39 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= 12403 NPrTT= 62238 LenC2= 11491 LenP2D= 37233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 8.22D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00239 0.00248 0.00256 0.00303 0.00357 0.00498 0.01088 0.01244 0.01500 0.01651 0.01823 0.02004 0.02056 0.02069 0.02081 0.02110 0.02129 0.02140 0.02144 0.02159 0.02176 0.03331 0.04030 0.04346 0.04605 0.04824 0.05092 0.05249 0.05269 0.05290 0.05321 0.05400 0.05545 0.05561 0.05625 0.05803 0.06168 0.09133 0.12816 0.13936 0.14286 0.14945 0.15186 0.15640 0.15896 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16023 0.16033 0.16154 0.16284 0.16956 0.18381 0.21200 0.21986 0.22358 0.22799 0.22861 0.24161 0.24261 0.24987 0.25147 0.25189 0.26250 0.27879 0.28507 0.28739 0.29285 0.30098 0.30538 0.31768 0.32168 0.32330 0.32634 0.33636 0.33890 0.34057 0.34097 0.34136 0.34183 0.34281 0.34293 0.34337 0.34598 0.34604 0.34735 0.34908 0.35628 0.36034 0.36451 0.36708 0.37864 0.39948 0.41670 0.42083 0.43030 0.45071 0.45987 0.46507 0.46936 0.49668 0.59322 0.83333 RFO step: Lambda=-2.54693647D-07. 1 2 0.00109383 0.00000069 0.00000027 0.00000008 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 A70 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 4.07420 2.37846 2.70918 2.68061 2.67667 2.52322 2.68087 3.00914 2.93529 2.93766 2.92974 2.95567 2.89047 2.08881 2.87688 2.08559 2.08713 2.09176 2.08853 2.08932 2.08903 2.09060 2.08893 2.08988 2.08557 2.08765 2.68069 2.68024 2.67052 2.07375 2.67191 2.07165 2.61882 2.04922 2.05215 2.66822 2.06700 2.66703 2.06683 2.05490 2.27385 2.15628 1.85305 1.84030 1.89055 1.91193 1.94963 1.88868 1.91557 1.90647 1.98479 1.93433 1.85388 1.89075 1.88390 1.91477 1.96070 1.88816 1.89076 1.92765 1.91391 1.88050 1.94362 1.96136 1.91578 1.88832 1.87980 1.87176 1.91640 1.95093 1.95411 1.87958 1.87378 1.88586 1.91333 1.94458 1.94924 1.89155 1.87705 1.88591 2.07294 2.14087 2.06929 2.10518 2.11446 2.06331 2.11878 2.09015 2.07418 2.11608 2.08799 2.07911 1.84754 2.14811 2.28705 1.94978 2.12021 2.21318 2.07812 2.09924 2.10580 2.08056 2.09596 2.10666 2.08454 2.08911 2.10952 1.93409 2.10934 2.23974 3.05869 -0.09591 -0.07866 3.04993 -3.13674 -0.02545 0.00117 3.11247 3.14083 -0.00279 0.00261 -3.14101 -0.00514 3.13861 0.00594 -3.13107 -1.24346 2.90474 0.82593 2.98311 0.84812 -1.23068 0.86834 -1.26664 2.93774 -1.05890 1.06294 -3.13896 1.01250 3.13434 -1.06756 3.09153 -1.06982 1.01146 3.02411 0.93928 -1.17947 0.96633 -1.11850 3.04594 -1.11843 3.07992 0.96117 3.06377 0.97004 -1.14084 -1.12222 3.06724 0.95635 0.94584 -1.14789 3.02441 2.87991 -1.27092 0.76304 -1.24443 0.88793 2.92189 0.82781 2.96016 -1.28906 1.31300 -1.81505 -0.87587 2.27927 -2.92844 0.22669 -1.50439 1.61283 2.66900 -0.49696 0.59916 -2.56680 3.11677 -0.03846 -0.00115 3.12680 -3.11500 0.02903 0.00279 -3.13636 -0.00224 3.13287 -3.13031 0.00480 -0.00101 -3.14030 3.13816 -0.00113 -0.00436 3.13220 -3.11230 0.02427 3.14021 0.00409 0.00513 -3.13099 -3.13861 -0.00250 0.00067 3.13677 0.00001 0.00006 0.00004 -0.00009 -0.00008 0.00014 0.00001 -0.00002 0.00006 0.00003 0.00002 -0.00003 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00005 -0.00005 -0.00003 0.00001 -0.00003 0.00000 0.00010 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 0.00010 -0.00011 0.00000 -0.00008 0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00002 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00005 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 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0.00008 -0.00006 0.00000 0.00001 0.00012 0.00013 -0.00001 -0.00014 0.00013 0.00000 -0.00046 -0.00011 -0.00020 0.00015 0.00009 0.00008 0.00008 0.00007 -0.00008 -0.00008 0.00005 0.00006 0.00005 0.00011 0.00009 -0.00022 -0.00023 0.00019 0.00006 -0.00007 0.00018 0.00008 0.00007 -0.00007 -0.00005 0.00002 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00007 -0.00005 -0.00004 0.00004 -0.00004 0.00001 0.00018 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00040 -0.00041 0.00001 -0.00021 0.00005 0.00020 -0.00017 -0.00007 0.00012 -0.00012 -0.00020 -0.00002 0.00023 -0.00005 0.00020 -0.00016 0.00017 -0.00010 -0.00017 -0.00001 -0.00032 0.00045 -0.00012 0.00008 0.00000 -0.00003 0.00003 0.00005 -0.00008 -0.00013 -0.00002 0.00002 0.00012 0.00009 -0.00016 -0.00020 -0.00002 0.00005 0.00001 0.00033 0.00001 0.00005 -0.00005 -0.00001 0.00014 -0.00013 0.00012 -0.00002 -0.00010 0.00008 0.00000 -0.00009 0.00004 0.00012 -0.00016 0.00017 -0.00011 -0.00006 -0.00006 0.00008 -0.00002 -0.00003 0.00006 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00012 -0.00011 -0.00001 0.00102 0.00005 0.00109 0.00014 0.00016 0.00008 0.00011 0.00016 -0.00008 0.00021 -0.00003 -0.00040 -0.00015 0.00045 0.00013 -0.00087 -0.00066 -0.00059 -0.00093 -0.00071 -0.00065 -0.00080 -0.00058 -0.00052 -0.00031 -0.00038 -0.00028 -0.00009 -0.00016 -0.00005 -0.00020 -0.00028 -0.00017 0.00016 0.00026 0.00025 0.00002 0.00013 0.00011 -0.00001 0.00009 0.00008 -0.00007 0.00009 -0.00018 -0.00004 0.00013 -0.00014 -0.00012 0.00004 -0.00023 -0.00079 -0.00076 -0.00038 -0.00098 -0.00095 -0.00057 -0.00109 -0.00106 -0.00068 -0.00012 -0.00120 0.00017 -0.00090 0.00005 -0.00102 0.00006 0.00018 0.00009 0.00020 -0.00026 -0.00014 -0.00001 -0.00007 -0.00013 -0.00019 -0.00001 -0.00003 0.00011 0.00009 0.00004 0.00006 0.00010 0.00012 -0.00001 -0.00012 0.00002 -0.00010 -0.00033 0.00002 -0.00036 -0.00001 0.00006 0.00007 0.00005 0.00005 -0.00008 -0.00009 0.00003 0.00003 4.07425 2.37856 2.70927 2.68039 2.67644 2.52342 2.68093 3.00907 2.93546 2.93774 2.92981 2.95559 2.89042 2.08883 2.87688 2.08552 2.08713 2.09174 2.08854 2.08935 2.08899 2.09059 2.08891 2.08988 2.08558 2.08763 2.68063 2.68020 2.67047 2.07379 2.67187 2.07166 2.61900 2.04920 2.05212 2.66818 2.06696 2.66700 2.06680 2.05489 2.27425 2.15587 1.85306 1.84009 1.89060 1.91213 1.94945 1.88861 1.91569 1.90635 1.98460 1.93431 1.85411 1.89071 1.88409 1.91461 1.96087 1.88805 1.89058 1.92764 1.91360 1.88095 1.94350 1.96144 1.91578 1.88829 1.87983 1.87180 1.91632 1.95080 1.95409 1.87961 1.87391 1.88596 1.91317 1.94439 1.94922 1.89161 1.87706 1.88624 2.07295 2.14092 2.06924 2.10517 2.11459 2.06318 2.11891 2.09012 2.07408 2.11616 2.08800 2.07902 1.84758 2.14823 2.28689 1.94995 2.12011 2.21312 2.07806 2.09932 2.10578 2.08053 2.09602 2.10663 2.08454 2.08911 2.10952 1.93408 2.10947 2.23963 3.05868 -0.09488 -0.07861 3.05101 -3.13660 -0.02529 0.00125 3.11257 3.14099 -0.00286 0.00281 -3.14104 -0.00554 3.13846 0.00639 -3.13093 -1.24433 2.90408 0.82534 2.98218 0.84741 -1.23133 0.86755 -1.26723 2.93722 -1.05921 1.06256 -3.13924 1.01242 3.13418 -1.06761 3.09132 -1.07010 1.01129 3.02427 0.93954 -1.17923 0.96636 -1.11837 3.04605 -1.11844 3.08001 0.96125 3.06370 0.97014 -1.14102 -1.12226 3.06736 0.95621 0.94571 -1.14785 3.02418 2.87912 -1.27168 0.76266 -1.24541 0.88697 2.92132 0.82672 2.95910 -1.28974 1.31289 -1.81625 -0.87569 2.27836 -2.92839 0.22566 -1.50433 1.61301 2.66909 -0.49675 0.59889 -2.56695 3.11676 -0.03853 -0.00128 3.12661 -3.11501 0.02900 0.00290 -3.13627 -0.00220 3.13293 -3.13021 0.00492 -0.00101 -3.14042 3.13817 -0.00123 -0.00469 3.13223 -3.11266 0.02426 3.14027 0.00416 0.00517 -3.13094 -3.13869 -0.00259 0.00070 3.13680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000026 0.004126 0.001094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.003368e-07 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 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 20 19 11 11 15 16 16 20 6 8 9 10 7 11 21 12 22 23 24 25 26 27 28 29 30 31 32 13 14 17 33 18 34 20 35 36 19 37 19 38 39 2.156 1.2586 1.4336 1.4185 1.4164 1.3352 1.4187 1.5924 1.5533 1.5545 1.5504 1.5641 1.5296 1.1053 1.5224 1.1036 1.1045 1.1069 1.1052 1.1056 1.1055 1.1063 1.1054 1.1059 1.1036 1.1047 1.4186 1.4183 1.4132 1.0974 1.4139 1.0963 1.3858 1.0844 1.0859 1.412 1.0938 1.4113 1.0937 1.0874 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 11 15 16 6 6 6 8 8 9 5 5 5 7 7 11 6 6 6 12 12 22 5 5 5 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 2 2 3 7 7 13 12 12 17 12 12 18 3 3 20 3 3 4 13 13 19 14 14 19 1 1 17 4 4 15 3 3 3 4 5 5 5 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 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 15 16 16 20 8 9 10 9 10 10 7 11 21 11 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 6 6 13 14 14 17 33 33 18 34 34 20 35 35 4 36 36 19 37 37 19 38 38 17 18 18 15 39 39 130.282 123.5458 106.1719 105.4413 108.3203 109.5455 111.7053 108.2136 109.7541 109.2327 113.7203 110.8288 106.2196 108.3322 107.9393 109.7084 112.3401 108.1834 108.3324 110.4462 109.659 107.7449 111.3611 112.3777 109.7661 108.193 107.7047 107.2437 109.8016 111.7799 111.9623 107.6922 107.3599 108.052 109.6256 111.4164 111.6832 108.3781 107.5468 108.0546 118.7707 122.6631 118.5618 120.6177 121.1494 118.2187 121.3974 119.7566 118.8416 121.2422 119.6333 119.1244 105.8561 123.0775 131.0383 111.7144 121.4794 126.8061 119.0675 120.2777 120.6537 119.2072 120.0898 120.7028 119.4355 119.6973 120.8665 110.8151 120.8565 128.3277 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 16 16 11 11 16 16 11 11 15 15 20 20 16 16 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 11 11 11 21 21 21 5 5 7 7 21 21 6 6 22 22 23 23 7 7 14 14 7 7 13 13 12 12 33 33 12 12 34 34 3 3 35 35 13 13 37 37 14 14 38 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 11 11 11 11 15 15 15 15 16 16 16 16 16 16 20 20 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 2 6 2 6 20 35 20 35 4 36 4 36 3 36 15 39 7 11 21 7 11 21 7 11 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 22 23 12 22 23 12 22 23 2 3 2 3 2 3 13 14 13 14 13 14 17 33 17 33 18 34 18 34 19 37 19 37 19 38 19 38 4 39 4 39 1 18 1 18 1 17 1 175.2499 -5.495 -4.507 174.748 -179.7219 -1.458 0.0672 178.3311 179.9562 -0.1597 0.1493 -179.9667 -0.2944 179.8291 0.3401 -179.3968 -71.2452 166.4291 47.3224 170.9196 48.5939 -70.5128 49.7524 -72.5733 168.3199 -60.6706 60.9021 -179.8493 58.0121 179.5847 -61.1667 177.1314 -61.296 57.9526 173.2687 53.8166 -67.5789 55.3669 -64.0853 174.5193 -64.0816 176.4663 55.0708 175.5411 55.5794 -65.3655 -64.2986 175.7396 54.7947 54.1925 -65.7692 173.2858 165.0067 -72.8184 43.7192 -71.3005 50.8744 167.412 47.4299 169.6048 -73.8576 75.2296 -103.9947 -50.1834 130.5923 -167.7874 12.9882 -86.1954 92.4084 152.9225 -28.4736 34.3292 -147.067 178.578 -2.2035 -0.066 179.1525 -178.4765 1.6634 0.16 -179.7002 -0.1281 179.5003 -179.3536 0.2748 -0.0576 -179.9257 179.8032 -0.0649 -0.2501 179.462 -178.3214 1.3907 179.9207 0.2345 0.2937 -179.3925 -179.8288 -0.1435 0.0384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.0884699999998 AuxInfo=1/0/N:8,9,10,13,14,17,18,20,15,7,16,12,19,6,11,5,1,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.2,20.1/rA:39IO1NN2CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s2s3s6;s7;s12;s12;s3;s3s4;s13;s14;s1s17s18;s4s15;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.621853 0.000000 7.124590 2.266344 0.000000 7.818820 4.119990 2.276933 0.000000 8.628157 3.156803 3.509890 5.643146 0.000000 7.111343 2.434812 2.530528 4.785827 1.572909 0.000000 6.402468 2.930542 3.639486 5.852668 2.596639 1.540927 0.000000 8.897027 4.589941 4.723950 6.812619 1.538970 2.523508 3.104171 0.000000 9.455073 3.570992 3.330345 5.061151 1.538913 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4.423430 6.517186 1.550352 2.601012 3.044931 2.538528 2.531400 0.000000 7.272675 1.258625 1.433634 3.638038 2.570473 1.529571 2.508151 3.899285 2.911294 3.198003 0.000000 4.994259 3.588628 3.894601 5.852779 3.977526 2.564000 1.522381 4.414462 5.132888 4.542566 3.108764 0.000000 4.434325 4.872798 4.691571 6.492623 4.686503 3.377999 2.555338 4.712076 5.801134 5.491988 4.170495 1.418562 0.000000 4.438255 3.503734 3.990711 5.631547 4.926985 3.440853 2.561855 5.638654 5.927659 5.309698 3.360650 1.418323 2.434470 0.000000 7.106618 3.675461 1.418518 2.308753 4.025693 3.095288 4.296228 4.852775 3.684546 5.250251 2.587894 4.306968 4.692501 4.600121 0.000000 7.771640 2.824625 1.416433 1.335233 4.729393 3.878872 4.896338 6.026950 4.311868 5.406911 2.511149 5.005801 5.871491 4.764629 2.266650 0.000000 3.103854 5.825590 5.439498 6.897275 6.024253 4.624686 3.862252 6.075334 7.031152 6.850433 5.165181 2.469442 1.413177 2.825759 5.300328 6.446206 0.000000 3.107247 4.728633 4.840635 6.083951 6.214219 4.670211 3.866054 6.824849 7.135958 6.703748 4.529312 2.467997 2.822712 1.413914 5.215872 5.445794 2.455647 0.000000 2.155974 5.751731 5.491725 6.697554 6.668008 5.143742 4.360410 6.997106 7.608931 7.357854 5.300446 2.838289 2.435066 2.436903 5.528765 6.244196 1.411961 1.411331 0.000000 7.570204 4.515418 2.237610 1.418657 5.283078 4.424150 5.591043 6.165430 4.705209 6.426726 3.648252 5.477396 5.845678 5.527970 1.385820 2.191831 6.240415 5.938873 6.274470 0.000000 6.897594 3.320477 2.609849 4.690633 2.177316 1.105349 2.175572 2.624508 2.845591 3.509798 2.168342 2.692847 3.056604 3.698561 2.606825 4.026186 4.214585 4.703706 4.903330 3.992541 0.000000 6.990203 2.560444 3.996908 6.174617 2.969720 2.177543 1.103645 3.779172 4.283479 2.813776 2.645038 2.170146 3.424450 2.704418 4.897608 5.015243 4.611654 4.100514 4.866366 6.102597 3.071172 0.000000 6.971027 3.912024 4.592754 6.838656 2.743720 2.180097 1.104462 2.756324 4.237822 3.100411 3.450051 2.160742 2.705680 3.402748 5.040366 5.879744 4.093842 4.588371 4.849744 6.393721 2.581299 1.783502 0.000000 8.815176 5.100794 4.650475 6.568503 2.211443 2.803218 3.613812 1.106910 2.756002 3.514112 4.132506 4.548307 4.581373 5.811983 4.459070 5.996839 5.839194 6.854830 6.853801 5.739211 2.417312 4.408602 3.243319 0.000000 8.689854 4.943547 5.262997 7.444383 2.222907 2.819668 2.880401 1.105205 3.506335 2.825121 4.292534 4.053632 4.259454 5.358094 5.457761 6.612439 5.642943 6.519140 6.625563 6.823757 2.952909 3.470608 2.106644 1.791827 0.000000 10.161857 5.370356 5.530931 7.516701 2.190126 3.522386 4.181685 1.105622 2.757557 2.758399 4.731418 5.478283 5.793062 6.677410 5.684831 6.760151 7.160097 7.898565 8.094783 6.928609 3.664705 4.613797 3.688056 1.786619 1.779981 0.000000 10.653040 4.531425 4.417477 5.980086 2.191572 3.534686 4.816625 2.710063 1.105466 2.801055 3.975395 6.070461 6.688528 6.933667 4.699788 5.302441 7.964611 8.172672 8.618078 5.644492 3.796330 5.063157 4.893459 3.024743 3.747458 2.484940 0.000000 9.338817 4.075928 3.133414 4.618167 2.217368 2.779529 4.297599 2.812926 1.106297 3.511310 3.127861 5.207949 5.670723 6.031324 3.047656 4.149982 6.794874 7.100062 7.425471 4.025995 2.620989 4.813415 4.570595 2.594986 3.832407 3.179193 1.785856 0.000000 9.766642 3.067934 2.976912 4.477525 2.218987 2.895308 4.287657 3.501275 1.105415 2.760263 2.642538 5.378020 6.231558 5.929065 3.620385 3.654101 7.394790 7.138564 7.781722 4.443990 3.355210 4.384524 4.761425 3.806875 4.392178 3.754108 1.781353 1.789903 0.000000 10.575874 4.159043 5.235277 7.202628 2.185952 3.556749 4.097923 2.808579 2.715537 1.105916 4.138098 5.606076 6.475101 6.413566 5.983417 6.150699 7.855817 7.804674 8.426642 7.105988 4.340313 3.892336 4.006715 3.806413 3.219132 2.572648 2.527991 3.763164 2.997212 0.000000 9.487190 2.512788 4.103773 6.065837 2.207067 2.826482 3.281202 3.511476 2.837326 1.103636 2.865228 4.657513 5.798882 5.140731 5.165011 4.860162 7.072201 6.538381 7.374698 6.210970 3.858793 2.785937 3.649220 4.381610 3.824204 3.796877 3.251192 3.834103 2.618646 1.791841 0.000000 9.239639 3.655273 5.053358 7.246196 2.211254 2.909629 2.761834 2.761957 3.507841 1.104734 3.707422 4.261281 5.184578 5.077990 5.874615 6.097768 6.552141 6.467532 7.087890 7.121243 3.818819 2.408071 2.577385 3.805893 2.595323 3.051908 3.780866 4.386769 3.816636 1.783301 1.787228 0.000000 5.269869 5.361111 5.091954 6.976055 4.465792 3.433496 2.762133 4.141887 5.607625 5.373858 4.542029 2.182155 1.097382 3.433312 4.946325 6.391241 2.167370 3.919980 3.424721 6.183382 2.963936 3.759018 2.517265 3.912121 3.614482 5.177091 6.378784 5.437172 6.216593 6.247639 5.878612 5.049199 0.000000 5.276268 2.868135 3.871723 5.470065 4.901127 3.537094 2.770243 5.850795 5.832449 5.032877 3.112742 2.179688 3.431518 1.096269 4.779636 4.443500 3.921987 2.170202 3.426880 5.628098 4.058849 2.499256 3.732461 6.170974 5.648179 6.814739 6.824071 6.083307 5.656658 6.130073 4.655069 4.850574 4.345287 0.000000 6.933300 4.168730 2.206170 3.371320 3.776734 2.884421 4.038491 4.274217 3.610249 5.175701 2.943203 4.041287 4.156510 4.626885 1.084402 3.306184 4.823689 5.235890 5.313491 2.251615 2.059947 4.836446 4.592589 3.704558 4.832661 5.148292 4.567568 2.842675 3.867823 5.887862 5.314483 5.710059 4.216014 5.006656 0.000000 8.189962 2.594058 2.189066 2.167842 5.062851 4.298756 5.154085 6.490975 4.716142 5.437619 2.788715 5.345226 6.389267 4.929308 3.300758 1.085949 6.986954 5.668267 6.655749 3.254265 4.683200 5.036914 6.181467 6.625775 7.029510 7.172447 5.649216 4.782934 3.891862 6.168954 4.700637 6.104783 6.979562 4.374343 4.295197 0.000000 3.170702 6.827957 6.261763 7.621560 6.724263 5.419320 4.734463 6.568689 7.698536 7.644205 6.077819 3.457726 2.179954 3.919538 5.926446 7.294124 1.093811 3.448010 2.182864 6.823559 4.861965 5.561078 4.797146 6.204073 6.107173 7.622430 8.582949 7.366910 8.157665 8.598031 7.963020 7.335030 2.494093 5.015761 5.321951 7.915656 0.000000 3.177741 5.105271 5.314906 6.269106 7.022127 5.485911 4.739210 7.763357 7.864812 7.408663 5.096766 3.455392 3.916419 2.178532 5.787620 5.661695 3.448370 1.093722 2.182743 6.323387 5.598706 4.798518 5.533980 7.830893 7.495513 8.820126 8.920356 7.857456 7.739196 8.513649 7.106577 7.200100 5.013687 2.495846 5.969019 5.745830 4.354738 0.000000 7.865899 5.597062 3.302895 2.185742 6.135907 5.322796 6.481783 6.861624 5.484737 7.370618 4.688684 6.273672 6.452201 6.357701 2.229809 3.219983 6.710839 6.616842 6.782330 1.087407 4.742553 7.076547 7.217882 6.297286 7.538354 7.598094 6.347065 4.667438 5.312860 8.004995 7.223017 8.068659 6.729586 6.557723 2.772459 4.245114 7.156178 6.994153 0.000000 0.4151668 0.1022924 0.0903009 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 234 234 235 235 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12403 NPrTT= 62238 LenC2= 11466 LenP2D= 37014. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 9.09D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -815.762524942061 -815.740851741940 0.021673200121 -816.037427187994 -0.296575446054 -816.078463452658 -0.041036264664 -816.154425331745 -0.075961879087 -816.157382468560 -0.002957136815 -816.157833005608 -0.000450537048 -816.157882234885 -0.000049229277 -816.157891390621 -0.000009155737 -816.157892132986 -0.000000742365 -816.157892192995 -0.000000060009 -816.157892201534 -0.000000008539 -816.157892202669 -0.000000001135 -816.157892202742 -0.000000000073 -816.157892202785 -0.000000000044 -816.157892203 15 8.048097555115e+02 -4.928054336868e+03 1.789166828720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 192859 IEndB= 192859 NGot= 402653184 MDV= 402534326 LenX= 402534326 LenY= 402476764 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. 8.18106416e-01 -1.64100354e+00 9.09150726e-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 39 53 8 7 7 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 1 1 -0.013235611 0.004007073 0.001489125 0.011477538 -0.006536775 -0.068031855 -0.002123609 0.010499287 0.009687489 0.000570173 0.007290392 -0.004960011 0.000980237 0.000839868 0.002603290 -0.000212876 -0.001057029 0.006719346 0.002844782 -0.014557055 -0.008911134 0.001068779 -0.002717338 0.000807259 0.005701014 0.001215293 0.000659992 0.002320148 0.000855022 -0.008185958 -0.013361482 0.017213977 0.061646429 0.008732266 -0.006952483 -0.003864821 0.000838678 -0.000734718 0.002233830 0.002142919 0.002429346 -0.004268065 0.002591086 0.001761462 -0.009547481 -0.001646402 -0.014033104 0.012127496 -0.003098950 -0.006536147 0.012849001 -0.001744968 0.008715502 -0.011178042 -0.008395083 0.003008395 0.000484091 0.001941317 -0.002497793 -0.009211849 0.003893045 -0.001874366 -0.009590651 -0.000248460 0.003830253 0.004971431 -0.002214452 0.005216503 0.000623300 -0.002726923 0.003965486 0.006791486 -0.002471829 -0.004490162 -0.001185516 0.005804718 -0.001537097 -0.000511151 0.004634289 -0.004068219 0.001053317 -0.003982042 0.002834918 0.005844828 -0.000118320 0.004203400 -0.004650450 0.006161391 -0.001624163 0.003428440 -0.000058077 0.002086277 -0.001166887 -0.004091089 -0.005823597 -0.000850871 0.002144765 -0.003764232 0.003205524 0.001225908 0.000173445 -0.002435279 -0.001497709 -0.005279501 0.006025266 0.000385068 0.000802534 -0.001628302 -0.001577523 -0.000303652 0.001005596 -0.001091419 0.000604047 -0.000518736 -0.001561300 0.002834951 0.006440523 0.068031855 0.010115854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -816.167713496523 -816.167750101875 -0.000036605352 -816.167750177360 -0.000000075485 -816.167750244849 -0.000000067489 -816.167750326879 -0.000000082030 -816.167750328906 -0.000000002027 -816.167750329171 -0.000000000265 -816.167750329266 -0.000000000095 -816.167750329241 0.000000000025 -816.167750329 9 8.041155472531e+02 -4.895744812930e+03 1.773442712085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 192859 IEndB= 192859 NGot= 402653184 MDV= 402534326 LenX= 402534326 LenY= 402476764 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.778569 -14.082115 -14.005458 -10.040703 -9.966213 -9.961183 -9.951961 -9.940502 -9.939811 -9.934386 -9.931463 -9.927517 -9.925796 -9.923862 -9.920232 -9.919100 -9.900661 -9.896506 -9.889331 -0.995746 -0.943116 -0.826691 -0.801497 -0.774240 -0.729223 -0.698567 -0.693916 -0.688418 -0.649458 -0.632223 -0.628757 -0.614701 -0.583466 -0.567480 -0.553813 -0.534350 -0.527134 -0.500405 -0.472399 -0.462738 -0.443611 -0.434795 -0.425525 -0.420065 -0.412393 -0.409164 -0.403745 -0.396038 -0.392764 -0.382423 -0.380593 -0.373574 -0.364366 -0.351900 -0.346780 -0.343253 -0.341707 -0.333037 -0.329715 -0.314921 -0.313924 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|38 H 1S|2S|39 H 1S|2S 1.03598 0.95746 0.73924 1.03043 1.06256 0.35104 0.80504 0.84043 0.01154 0.03076 0.03675 1.13252 0.85912 0.97342 0.87319 0.99542 1.33211 1.04765 0.35889 0.44661 0.20530 1.15929 0.83087 0.83826 0.72801 1.08684 0.99466 0.99298 0.41285 0.08546 0.08414 1.15990 0.83024 0.89714 0.77445 0.84406 1.13790 0.90257 0.27669 0.28193 -0.02680 1.17444 0.81401 0.72725 0.49288 0.82091 0.85219 0.86547 0.01691 -0.02838 -0.03284 1.17435 0.81390 0.72267 0.63860 0.87370 0.84345 0.89917 0.06053 0.04082 0.10520 1.17423 0.81407 0.71688 0.74392 0.85530 0.89075 0.93534 0.07848 0.19572 0.25735 1.17427 0.81423 0.72458 0.70983 0.92177 0.89233 0.88693 0.23961 0.18448 0.17807 1.17425 0.81423 0.72236 0.72356 0.89666 0.89434 0.91524 0.19456 0.16838 0.23143 1.17424 0.81427 0.72205 0.72044 0.90961 0.91816 0.88450 0.19738 0.23915 0.15718 1.17462 0.81382 0.79506 0.32002 0.70231 0.88419 0.86219 0.16420 0.03540 0.01318 1.17440 0.81391 0.75352 0.41068 0.89049 0.80949 0.87852 -0.13325 0.05271 -0.16931 1.17439 0.81402 0.75167 0.55749 0.89921 0.82346 0.88870 0.09090 0.24067 0.17431 1.17439 0.81401 0.75362 0.56569 0.90215 0.80963 0.89952 0.08616 0.18358 0.21175 1.17435 0.81430 0.76433 0.42303 0.84715 0.95294 0.80385 0.24303 0.05796 0.07042 1.17442 0.81422 0.78170 0.42867 0.82385 0.78030 0.96337 0.20483 0.10442 0.09540 1.17441 0.81408 0.75672 0.51667 0.90490 0.81009 0.89479 0.00158 0.13294 0.15362 1.17441 0.81407 0.75696 0.52143 0.90061 0.82365 0.88501 -0.02047 0.21110 0.09653 1.17456 0.81402 0.74691 0.67961 0.77274 0.83715 0.90657 0.09612 0.21052 0.11748 1.17440 0.81422 0.76424 0.51221 0.80957 0.89499 0.88967 0.23763 0.11316 0.11687 0.51828 0.25308 0.51049 0.22371 0.51367 0.26751 0.51118 0.27972 0.51294 0.27215 0.50969 0.26595 0.51032 0.26860 0.51196 0.26803 0.51218 0.24949 0.51012 0.28194 0.50858 0.23083 0.51366 0.26231 0.51536 0.24547 0.51296 0.22728 0.51138 0.22710 0.50661 0.20351 0.51381 0.23819 0.51330 0.23591 0.51248 0.22823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 I O N N 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 H H 0.098770 -0.224220 -0.213376 -0.078073 0.297152 -0.172389 -0.662035 -0.726100 -0.735019 -0.736980 0.235008 0.518837 -0.414819 -0.400492 -0.151363 -0.171181 -0.159804 -0.163313 -0.355669 -0.326953 0.228647 0.265805 0.218821 0.209101 0.214902 0.224353 0.221086 0.220008 0.238331 0.207941 0.260592 0.224022 0.239166 0.259753 0.261523 0.289881 0.247996 0.250792 0.259297 0.00000 8.23775552e-01 -1.61611424e+00 9.77750959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0938 -4.1078 2.4852 5.2377 -140.4850 -147.3681 -129.5255 -7.2602 2.2726 -2.5033 -1.3588 -8.2419 9.6007 -7.2602 2.2726 -2.5033 273.7356 -62.6186 -1.6695 69.1377 6.9304 2.3351 63.9107 21.3693 3.4724 6.8143 -7944.6032 -3112.6997 -908.4818 -218.1333 -100.2750 -167.1373 -41.4972 -38.4770 -38.7435 -1837.3621 -1499.0724 -534.3327 -78.3720 -52.8985 -3.7428 0 -816.1677503 6.341E-9 4.597E-5 -1.0102273,-6.1276658,7.1378931,-5.3977949,1.6895876,-1.861175 C01 [X(C16H19I1N2O1)] 0.8237756 -1.6161142 0.977751 @ -0.000007099 -0.000000017 0.000001062 -0.000026079 0.000002093 -0.000065595 -0.000053367 0.000039695 0.000157080 0.000016760 0.000164028 0.000052408 -0.000061617 0.000050175 -0.000017384 -0.000026393 -0.000047572 -0.000031462 0.000055517 -0.000018773 -0.000055044 0.000003008 -0.000045437 0.000058546 0.000087995 0.000039262 -0.000002278 -0.000016024 -0.000031997 -0.000096481 0.000116470 -0.000014054 0.000009355 0.000006224 -0.000014341 -0.000001842 -0.000018711 0.000061168 -0.000077288 -0.000032419 -0.000038814 0.000067247 0.000019204 -0.000104222 -0.000132267 -0.000020682 -0.000214834 -0.000042991 0.000011251 -0.000016332 0.000013926 0.000006232 -0.000008314 -0.000010501 0.000041905 -0.000013826 -0.000008116 -0.000030326 0.000102339 0.000034971 -0.000016255 0.000032985 0.000008997 -0.000006679 0.000049484 0.000018396 -0.000025559 0.000016990 0.000041524 0.000003241 -0.000000856 -0.000024787 0.000007085 0.000009049 0.000013014 -0.000002196 0.000001892 0.000001726 -0.000030381 0.000003049 -0.000002327 -0.000001478 -0.000021034 -0.000010609 -0.000009347 -0.000017219 0.000012718 -0.000012529 0.000005773 0.000013084 0.000007589 0.000030631 0.000030859 0.000019548 0.000005343 0.000029872 -0.000002994 -0.000011619 0.000003454 -0.000005128 0.000001296 -0.000002041 0.000005735 0.000033176 0.000003692 -0.000007190 -0.000003776 0.000017542 0.000004108 0.000009837 -0.000022323 0.000001029 -0.000008934 0.000018699 -0.000000448 -0.000026295 -0.000004839 363.0884699999998 AuxInfo=1/0/N:8,9,10,13,14,17,18,20,15,7,16,12,19,6,11,5,1,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.2,20.1/rA:39IO1NN2CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s2s3s6;s7;s12;s12;s3;s3s4;s13;s14;s1s17s18;s4s15;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000184942 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H19IN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.0884699999998 0 1 AuxInfo=1/0/N:8,9,10,13,14,17,18,20,15,7,16,12,19,6,11,5,1,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.2,20.1/rA:39IO1NN2CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s2s3s6;s7;s12;s12;s3;s3s4;s13;s14;s1s17s18;s4s15;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28028.inp" -scrdir="/scratch/" chk=000184942-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 000184942 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 39 127 16 14 14 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 1 1 126.9004000 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000058 0.046807 0.009962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.934356e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.0188644353 239 551 239 72 72 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.0884699999998 AuxInfo=1/0/N:8,9,10,13,14,17,18,20,15,7,16,12,19,6,11,5,1,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.2,20.1/rA:39IO1NN2CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s2s3s6;s7;s12;s12;s3;s3s4;s13;s14;s1s17s18;s4s15;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.696132 0.000000 7.235731 2.318703 0.000000 7.984057 4.134409 2.277848 0.000000 8.774789 3.199156 3.527328 5.648665 0.000000 7.234823 2.449842 2.547886 4.811889 1.592367 0.000000 6.516351 2.933700 3.681054 5.905320 2.643053 1.564070 0.000000 9.061443 4.650316 4.715476 6.792753 1.553287 2.550149 3.195307 0.000000 9.625695 3.595365 3.338161 5.041897 1.554542 2.570712 3.981959 2.517687 0.000000 9.505960 3.224149 4.423430 6.517185 1.550353 2.601012 3.044931 2.538528 2.531400 0.000000 7.272675 1.258624 1.433634 3.638037 2.570473 1.529571 2.508151 3.899284 2.911295 3.198003 0.000000 4.994258 3.588628 3.894601 5.852778 3.977526 2.564000 1.522382 4.414461 5.132888 4.542566 3.108764 0.000000 4.434325 4.872798 4.691572 6.492623 4.686503 3.377998 2.555338 4.712076 5.801134 5.491989 4.170496 1.418562 0.000000 4.438255 3.503734 3.990712 5.631547 4.926985 3.440852 2.561854 5.638653 5.927659 5.309698 3.360650 1.418323 2.434470 0.000000 7.106617 3.675461 1.418518 2.308753 4.025692 3.095289 4.296228 4.852774 3.684546 5.250251 2.587894 4.306968 4.692500 4.600120 0.000000 7.771639 2.824625 1.416432 1.335233 4.729393 3.878872 4.896337 6.026949 4.311868 5.406911 2.511149 5.005801 5.871490 4.764628 2.266650 0.000000 3.103854 5.825589 5.439497 6.897274 6.024253 4.624685 3.862253 6.075334 7.031152 6.850433 5.165181 2.469442 1.413177 2.825759 5.300328 6.446205 0.000000 3.107247 4.728633 4.840635 6.083950 6.214218 4.670210 3.866054 6.824849 7.135958 6.703749 4.529313 2.467996 2.822712 1.413914 5.215872 5.445793 2.455646 0.000000 2.155974 5.751731 5.491725 6.697553 6.668008 5.143742 4.360410 6.997106 7.608932 7.357854 5.300446 2.838289 2.435066 2.436904 5.528765 6.244195 1.411961 1.411331 0.000000 7.570203 4.515418 2.237609 1.418657 5.283077 4.424150 5.591043 6.165429 4.705209 6.426726 3.648251 5.477395 5.845678 5.527970 1.385820 2.191831 6.240414 5.938873 6.274470 0.000000 6.897594 3.320476 2.609850 4.690633 2.177315 1.105349 2.175572 2.624507 2.845591 3.509798 2.168342 2.692847 3.056604 3.698561 2.606825 4.026186 4.214585 4.703706 4.903330 3.992541 0.000000 6.990202 2.560443 3.996909 6.174616 2.969720 2.177543 1.103644 3.779171 4.283479 2.813776 2.645039 2.170145 3.424450 2.704417 4.897608 5.015243 4.611653 4.100514 4.866365 6.102597 3.071172 0.000000 6.971026 3.912023 4.592755 6.838656 2.743720 2.180097 1.104463 2.756324 4.237822 3.100412 3.450051 2.160742 2.705679 3.402748 5.040366 5.879744 4.093841 4.588371 4.849744 6.393721 2.581299 1.783502 0.000000 8.815176 5.100793 4.650475 6.568502 2.211443 2.803218 3.613812 1.106911 2.756002 3.514113 4.132506 4.548307 4.581373 5.811983 4.459070 5.996838 5.839193 6.854830 6.853801 5.739211 2.417311 4.408602 3.243319 0.000000 8.689854 4.943546 5.262997 7.444383 2.222907 2.819668 2.880402 1.105205 3.506335 2.825122 4.292534 4.053632 4.259453 5.358094 5.457761 6.612439 5.642943 6.519140 6.625563 6.823757 2.952909 3.470608 2.106644 1.791827 0.000000 10.161856 5.370355 5.530930 7.516701 2.190126 3.522385 4.181685 1.105622 2.757556 2.758399 4.731418 5.478283 5.793061 6.677410 5.684831 6.760151 7.160097 7.898564 8.094782 6.928608 3.664704 4.613797 3.688056 1.786619 1.779981 0.000000 10.653039 4.531424 4.417477 5.980086 2.191572 3.534687 4.816624 2.710062 1.105466 2.801055 3.975395 6.070461 6.688528 6.933666 4.699788 5.302441 7.964611 8.172672 8.618078 5.644492 3.796329 5.063157 4.893459 3.024743 3.747459 2.484940 0.000000 9.338817 4.075927 3.133414 4.618167 2.217368 2.779530 4.297599 2.812925 1.106297 3.511310 3.127860 5.207950 5.670723 6.031324 3.047657 4.149982 6.794874 7.100062 7.425471 4.025995 2.620989 4.813415 4.570595 2.594986 3.832408 3.179193 1.785856 0.000000 9.766641 3.067933 2.976912 4.477525 2.218986 2.895308 4.287656 3.501274 1.105414 2.760263 2.642538 5.378020 6.231558 5.929064 3.620385 3.654102 7.394789 7.138564 7.781722 4.443990 3.355209 4.384524 4.761425 3.806874 4.392178 3.754107 1.781353 1.789902 0.000000 10.575875 4.159043 5.235277 7.202628 2.185954 3.556750 4.097923 2.808579 2.715537 1.105917 4.138099 5.606077 6.475102 6.413566 5.983418 6.150699 7.855817 7.804674 8.426642 7.105988 4.340313 3.892337 4.006716 3.806414 3.219133 2.572649 2.527991 3.763164 2.997212 0.000000 9.487190 2.512787 4.103773 6.065836 2.207067 2.826483 3.281201 3.511475 2.837325 1.103636 2.865228 4.657513 5.798882 5.140731 5.165011 4.860162 7.072200 6.538381 7.374698 6.210969 3.858792 2.785937 3.649221 4.381610 3.824205 3.796877 3.251192 3.834103 2.618645 1.791841 0.000000 9.239639 3.655273 5.053358 7.246195 2.211255 2.909629 2.761834 2.761957 3.507840 1.104735 3.707422 4.261281 5.184578 5.077989 5.874615 6.097768 6.552141 6.467532 7.087890 7.121243 3.818819 2.408071 2.577386 3.805894 2.595324 3.051909 3.780866 4.386769 3.816635 1.783301 1.787228 0.000000 5.269869 5.361110 5.091955 6.976055 4.465791 3.433495 2.762134 4.141887 5.607626 5.373858 4.542030 2.182155 1.097382 3.433312 4.946324 6.391241 2.167370 3.919980 3.424721 6.183382 2.963937 3.759017 2.517264 3.912121 3.614482 5.177091 6.378784 5.437173 6.216593 6.247639 5.878612 5.049199 0.000000 5.276268 2.868135 3.871724 5.470064 4.901127 3.537094 2.770243 5.850794 5.832449 5.032877 3.112742 2.179688 3.431518 1.096269 4.779636 4.443500 3.921987 2.170203 3.426880 5.628098 4.058849 2.499256 3.732461 6.170974 5.648179 6.814739 6.824071 6.083307 5.656658 6.130073 4.655069 4.850574 4.345287 0.000000 6.933300 4.168730 2.206170 3.371319 3.776734 2.884421 4.038491 4.274216 3.610250 5.175701 2.943203 4.041287 4.156510 4.626885 1.084401 3.306184 4.823689 5.235890 5.313491 2.251614 2.059948 4.836445 4.592589 3.704558 4.832661 5.148291 4.567568 2.842675 3.867823 5.887863 5.314482 5.710060 4.216015 5.006656 0.000000 8.189962 2.594058 2.189066 2.167842 5.062851 4.298757 5.154085 6.490975 4.716142 5.437619 2.788715 5.345226 6.389267 4.929308 3.300759 1.085949 6.986953 5.668267 6.655749 3.254266 4.683201 5.036915 6.181467 6.625775 7.029510 7.172447 5.649216 4.782934 3.891863 6.168955 4.700637 6.104783 6.979563 4.374343 4.295197 0.000000 3.170702 6.827958 6.261763 7.621560 6.724263 5.419320 4.734464 6.568689 7.698537 7.644206 6.077820 3.457727 2.179954 3.919538 5.926446 7.294124 1.093812 3.448010 2.182864 6.823559 4.861966 5.561078 4.797146 6.204073 6.107173 7.622429 8.582949 7.366911 8.157665 8.598032 7.963020 7.335031 2.494093 5.015762 5.321952 7.915657 0.000000 3.177741 5.105271 5.314907 6.269106 7.022126 5.485911 4.739211 7.763356 7.864813 7.408663 5.096766 3.455392 3.916419 2.178533 5.787620 5.661695 3.448370 1.093722 2.182743 6.323388 5.598706 4.798517 5.533980 7.830893 7.495513 8.820126 8.920356 7.857456 7.739196 8.513650 7.106577 7.200100 5.013687 2.495847 5.969019 5.745829 4.354738 0.000000 7.865899 5.597062 3.302894 2.185743 6.135907 5.322796 6.481782 6.861623 5.484737 7.370617 4.688684 6.273671 6.452201 6.357701 2.229809 3.219983 6.710839 6.616841 6.782329 1.087407 4.742553 7.076547 7.217881 6.297285 7.538354 7.598093 6.347065 4.667437 5.312860 8.004996 7.223017 8.068659 6.729586 6.557723 2.772459 4.245114 7.156178 6.994153 0.000000 C16H19IN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.0884699999998 AuxInfo=1/0/N:8,9,10,13,14,17,18,20,15,7,16,12,19,6,11,5,1,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.2,20.1/rA:39IO1NN2CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s2s3s6;s7;s12;s12;s3;s3s4;s13;s14;s1s17s18;s4s15;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4151668 0.1022924 0.0903009 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= 12403 NPrTT= 62238 LenC2= 11466 LenP2D= 37014. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 9.09D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -815.782813160119 -815.714513536918 0.068299623201 -816.031793945079 -0.317280408161 -816.086661800087 -0.054867855008 -816.161846075931 -0.075184275845 -816.166884792166 -0.005038716235 -816.167654186529 -0.000769394363 -816.167725794323 -0.000071607794 -816.167740413951 -0.000014619628 -816.167741273020 -0.000000859070 -816.167741359175 -0.000000086155 -816.167741373844 -0.000000014669 -816.167741375618 -0.000000001774 -816.167741375803 -0.000000000185 -816.167741375814 -0.000000000011 -816.167741376 15 8.041154614541e+02 -4.895744630062e+03 1.773442562797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 193255 IEndB= 193255 NGot= 402653184 MDV= 402533930 LenX= 402533930 LenY= 402476368 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. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652551 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 850000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.54D+02 8.33D+00. AX will form 120 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.01D+02 2.28D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 4.78D-01 1.26D-01. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.35D-04 3.85D-03. 73 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 7.43D-08 5.53D-05. 8 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 8.17D-12 2.15D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.72D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 555 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.379 31.702 188.393 -11.808 6.474 171.277 389.223 68.027 333.268 -40.905 18.976 370.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5646.400S 2017-10-11T07:27:00.000+02:00 -18.77858 -14.08212 -14.00546 -10.04071 -9.96622 -9.96119 -9.95196 -9.94051 -9.93981 -9.93439 -9.93147 -9.92752 -9.92580 -9.92386 -9.92023 -9.91911 -9.90066 -9.89650 -9.88933 -0.99575 -0.94312 -0.82669 -0.80150 -0.77424 -0.72923 -0.69857 -0.69392 -0.68842 -0.64946 -0.63222 -0.62876 -0.61470 -0.58347 -0.56748 -0.55381 -0.53435 -0.52713 -0.50041 -0.47240 -0.46274 -0.44361 -0.43480 -0.42553 -0.42007 -0.41240 -0.40917 -0.40375 -0.39604 -0.39277 -0.38242 -0.38059 -0.37358 -0.36437 -0.35190 -0.34678 -0.34325 -0.34171 -0.33304 -0.32972 -0.31492 -0.31393 -0.30211 -0.29802 -0.29273 -0.26674 -0.26164 -0.24464 -0.24239 -0.23844 -0.22668 -0.22480 -0.21456 -0.09947 -0.07006 -0.05637 -0.05461 -0.01300 0.00069 0.03740 0.04418 0.04576 0.05272 0.06794 0.08085 0.08371 0.09136 0.09364 0.09611 0.10076 0.10690 0.11071 0.11477 0.12912 0.13252 0.13641 0.13858 0.14358 0.15122 0.15125 0.15607 0.15746 0.16052 0.16652 0.17074 0.17448 0.18050 0.19783 0.20462 0.20878 0.21327 0.22246 0.23034 0.23777 0.24137 0.24548 0.25982 0.26554 0.26932 0.27451 0.27794 0.28112 0.28549 0.29464 0.30458 0.31222 0.31411 0.31808 0.32724 0.33397 0.33663 0.34511 0.35076 0.35838 0.36218 0.36512 0.37328 0.37584 0.38036 0.38916 0.39361 0.40152 0.40496 0.40930 0.41490 0.42148 0.42862 0.43501 0.43796 0.44724 0.46025 0.46462 0.47329 0.47469 0.48820 0.50449 0.51485 0.52159 0.53276 0.55451 0.55519 0.58152 0.59386 0.60841 0.61207 0.62764 0.63608 0.64028 0.65256 0.65952 0.69089 0.69659 0.71433 0.72118 0.73316 0.75661 0.76359 0.79110 0.81574 0.81873 0.84280 0.87476 0.89282 0.89767 0.90587 0.92420 0.93571 0.95977 0.96301 0.96733 0.98104 0.99665 1.01142 1.04229 1.04910 1.05405 1.06670 1.07376 1.08508 1.11310 1.12263 1.13172 1.14322 1.17347 1.17984 1.19921 1.21298 1.22580 1.23138 1.25926 1.30382 1.30814 1.31496 1.34197 1.39565 1.41892 1.42829 1.49898 1.50638 1.76750 12.90952 22.30578 22.37930 22.42170 22.46758 22.51712 22.54838 22.55562 22.61082 22.63064 22.64189 22.64293 22.65698 22.67871 22.68021 22.69518 22.76946 31.46659 31.50424 41.56147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 I O N N 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 H H 0.098756 -0.224163 -0.213345 -0.078052 0.297372 -0.172414 -0.662051 -0.726229 -0.734982 -0.737112 0.234869 0.518832 -0.414795 -0.400472 -0.151329 -0.171241 -0.159821 -0.163337 -0.355632 -0.326953 0.228615 0.265804 0.218829 0.209126 0.214921 0.224382 0.221069 0.219983 0.238322 0.207963 0.260613 0.224028 0.239168 0.259735 0.261519 0.289918 0.248007 0.250794 0.259300 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 I O N N C C C C C C C C C C C C C C C C 0.098756 -0.224163 -0.213345 -0.078052 0.297372 0.056201 -0.177417 -0.077800 -0.055607 -0.044507 0.234869 0.518832 -0.175627 -0.140737 0.110189 0.118677 0.088186 0.087457 -0.355632 -0.067653 0.00000 -8.34260639e-01 -1.55537614e+00 -1.06374820e+00 2.55378815e+02 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