Gaussian 09 GINC-KIMIK2033 CBGUSER 000233064 EM64L-G09RevD.01 14-Dec-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 303.5944999999998 0 1 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,1,8,9,10,7,5,4,3,6,2/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:34ClOOOOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s7s11;s4s11;s2s13;s5s14;s7s9;s7s8;s8s16;s6s10s18;s1s9s10;s6;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31553.inp" -scrdir="/scratch/" chk=000233064.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 000233064 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 21 21 21 20 12 14 11 28 13 29 15 31 19 21 12 16 17 17 18 16 20 19 20 12 13 22 23 14 24 15 25 26 27 18 30 19 32 33 34 1.7159 1.426 1.4649 1.4296 0.9841 1.4089 0.9981 1.4299 0.985 1.3393 1.4672 1.4812 1.3972 1.4442 1.3323 1.4041 1.3764 1.3605 1.37 1.3723 1.5513 1.5544 1.1113 1.1201 1.5482 1.1193 1.5323 1.1121 1.1086 1.1068 1.4468 1.0832 1.4212 1.0947 1.0967 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 15 19 12 12 16 17 16 19 3 3 3 12 12 13 2 2 2 7 7 11 4 4 4 11 11 14 2 2 2 13 13 15 5 5 5 14 14 26 7 7 9 7 7 8 8 8 16 6 6 10 1 1 9 6 6 6 32 32 33 2 3 4 5 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 28 29 31 21 16 17 17 18 20 20 12 13 22 13 22 22 7 11 23 11 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 9 18 18 8 30 30 16 19 19 10 18 18 9 10 10 32 33 34 33 34 34 111.233 110.2151 111.708 109.7213 117.5105 128.221 125.7482 105.5943 106.0031 113.46 118.0551 103.1705 111.5059 109.6199 105.729 114.5253 111.952 107.7414 107.814 105.6827 112.7278 109.3475 113.1342 111.7305 112.232 103.6433 105.3065 112.0521 112.0746 106.7782 104.8034 106.4863 114.0079 111.9624 112.0954 111.582 103.188 109.5017 111.3095 110.8138 110.1975 129.8207 106.0567 124.1104 112.5045 121.1203 126.3715 109.8172 133.7834 116.3993 120.6901 119.1351 120.1748 115.9698 116.2307 127.7996 109.8549 100.8224 109.8454 112.3849 111.0889 112.3731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 28 28 28 29 29 29 31 31 31 21 21 19 19 19 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 3 3 3 13 13 13 22 22 22 3 3 3 12 12 12 22 22 22 4 4 4 11 11 11 24 24 24 2 2 2 13 13 13 25 25 25 7 7 9 9 8 8 16 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 19 19 21 21 21 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 7 11 23 13 15 25 12 13 22 11 14 24 14 26 27 10 18 32 33 34 2 11 23 2 11 23 9 18 9 18 8 30 8 30 7 30 16 19 7 18 1 10 6 18 1 9 2 7 23 2 7 23 2 7 23 4 14 24 4 14 24 4 14 24 2 15 25 2 15 25 2 15 25 5 26 27 5 26 27 5 26 27 8 19 8 19 6 10 6 10 105.6918 -16.2381 -137.493 18.7959 140.076 -100.9798 -179.6477 67.3076 -57.2358 -60.3048 57.7238 178.8547 62.3795 -178.0112 -60.6771 0.0701 179.9872 -61.2595 179.9729 61.2228 -71.4064 47.4267 174.1919 99.8979 -141.269 -14.5039 -7.1304 174.1172 -179.8115 1.4361 -174.5158 6.1475 -1.5994 179.0639 1.0153 -179.6899 -0.0572 179.8256 -178.8463 -0.2944 -179.9519 0.0582 179.8356 -0.0807 -179.8628 0.1272 -110.2146 130.9946 6.2751 6.9823 -111.8085 123.472 130.7195 11.9286 -112.7908 -122.4841 115.4181 -6.6723 126.0838 3.986 -118.1045 0.7411 -121.3567 116.5529 -135.0881 109.671 -18.9088 -13.3151 -128.556 102.8642 108.7608 -6.48 -135.0598 -78.2929 167.0206 44.0129 38.1023 -76.5842 160.4082 166.6146 51.9281 -71.0795 -0.916 179.1784 -179.7587 0.3357 0.0766 179.9942 179.9536 -0.1288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62607 LenC2= 10643 LenP2D= 34052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.42D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00505 0.00593 0.00803 0.00843 0.01120 0.01156 0.01297 0.01564 0.01630 0.01710 0.01934 0.02011 0.02122 0.02279 0.02498 0.03154 0.03532 0.04001 0.04158 0.04524 0.05073 0.05202 0.05301 0.05566 0.05962 0.06079 0.06334 0.06569 0.06935 0.07367 0.08026 0.08692 0.10121 0.10671 0.11690 0.12606 0.14172 0.14548 0.15060 0.15779 0.16002 0.16021 0.16419 0.16558 0.17051 0.19172 0.19409 0.20146 0.22213 0.23533 0.24261 0.24378 0.24944 0.24999 0.25096 0.25308 0.25536 0.26231 0.26783 0.27582 0.27988 0.28510 0.31589 0.31711 0.32037 0.32384 0.32526 0.32674 0.32877 0.33175 0.34058 0.34269 0.34289 0.34695 0.35619 0.35696 0.36904 0.37714 0.39067 0.40783 0.41096 0.41565 0.42007 0.44402 0.45676 0.46906 0.48770 0.50343 0.50563 0.51321 0.51836 0.52202 0.55842 0.57811 0.96531 RFO step: Lambda=-1.90942474D-07. 1 2 0.00074083 0.00000038 0.00000018 0.00000005 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 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 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 3.41711 2.75215 2.85153 2.78687 1.87176 2.72712 1.92991 2.76906 1.87803 2.56880 2.81031 2.80261 2.63428 2.67096 2.53059 2.65462 2.58164 2.55679 2.57885 2.54737 2.92406 2.95882 2.08892 2.08604 2.94639 2.08638 2.89838 2.08952 2.08552 2.09552 2.70589 2.05683 2.68878 2.08243 2.07537 2.08243 1.93393 1.91018 1.90457 1.89373 2.05069 2.28284 2.15196 1.84205 1.81276 1.96858 2.06961 1.79119 1.96731 1.93409 1.84608 1.99027 1.93042 1.95053 1.85512 1.88306 2.03616 1.83682 1.89727 1.97911 1.98997 1.84107 1.81829 1.91053 1.92568 1.86491 1.86988 1.87573 2.00077 1.92123 1.92556 1.96585 1.84038 1.93860 1.91218 1.90362 1.90150 2.25487 1.84502 2.18329 1.99033 2.11516 2.17769 1.93451 2.32895 2.01968 2.09755 2.09684 2.08879 2.01630 2.03050 2.23638 1.92271 1.81288 1.92280 1.94670 1.91046 1.94661 1.94078 -0.29877 -2.33123 0.04431 2.19649 -2.01736 2.69922 0.72149 -1.45258 -1.07513 1.00202 3.11755 0.88999 2.97464 -1.25128 0.00080 -3.13992 -1.05558 3.14071 1.05386 -1.11895 1.02034 3.12490 1.88367 -2.26022 -0.15566 -0.11275 3.03174 -3.13387 0.01062 -3.04690 0.09432 -0.01437 3.12684 0.01125 -3.12995 -0.00389 3.12690 3.13601 -0.00899 -3.13951 0.00293 3.13527 -0.00718 -3.13568 0.00505 -1.63223 2.46281 0.39067 0.43301 -1.75513 2.45591 2.55813 0.36998 -1.70216 -2.56277 1.54711 -0.51234 1.77648 -0.39683 -2.45628 -0.38669 -2.56000 1.66374 -1.94305 2.27142 0.08861 0.22328 -1.84544 2.25494 2.27228 0.20356 -1.97924 -1.27728 2.96343 0.88350 0.78864 -1.25383 2.94942 2.96917 0.92670 -1.15324 -0.00453 -3.13742 3.13981 0.00692 0.01208 -3.12865 -3.14072 0.00174 -0.00003 -0.00002 0.00003 0.00003 0.00005 -0.00003 -0.00006 0.00004 0.00008 0.00008 0.00001 0.00000 0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00004 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00010 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-0.00090 0.00087 0.00079 0.00084 -0.00074 -0.00080 -0.00080 -0.00108 -0.00118 -0.00118 -0.00091 -0.00076 -0.00084 -0.00027 0.00018 0.00017 0.00013 0.00011 0.00069 0.00068 0.00074 0.00053 0.00052 0.00057 -0.00013 0.00040 0.00002 0.00055 -0.00011 -0.00011 -0.00023 -0.00022 -0.00021 -0.00022 0.00057 0.00049 0.00024 -0.00039 -0.00079 0.00082 0.00041 -0.00003 0.00099 -0.00063 0.00060 0.00053 0.00051 0.00061 0.00054 0.00052 0.00063 0.00055 0.00053 0.00012 0.00014 0.00027 -0.00011 -0.00009 0.00004 0.00002 0.00004 0.00017 -0.00029 -0.00019 -0.00029 -0.00045 -0.00035 -0.00044 -0.00045 -0.00035 -0.00044 0.00011 -0.00005 -0.00001 -0.00001 -0.00017 -0.00013 0.00009 -0.00008 -0.00003 -0.00072 -0.00065 -0.00021 -0.00015 0.00001 0.00045 -0.00008 0.00037 3.41700 2.75202 2.85162 2.78687 1.87184 2.72703 1.92985 2.76911 1.87815 2.56885 2.81033 2.80270 2.63434 2.67102 2.53054 2.65465 2.58166 2.55677 2.57888 2.54738 2.92399 2.95888 2.08889 2.08611 2.94648 2.08641 2.89844 2.08952 2.08552 2.09551 2.70592 2.05683 2.68877 2.08243 2.07537 2.08243 1.93393 1.91016 1.90444 1.89377 2.05073 2.28298 2.15184 1.84201 1.81276 1.96857 2.06961 1.79143 1.96724 1.93400 1.84605 1.99013 1.93052 1.95062 1.85503 1.88300 2.03620 1.83679 1.89731 1.97897 1.99003 1.84123 1.81827 1.91059 1.92556 1.86484 1.86985 1.87575 2.00076 1.92128 1.92561 1.96605 1.84041 1.93845 1.91220 1.90355 1.90150 2.25487 1.84501 2.18329 1.99037 2.11503 2.17778 1.93452 2.32894 2.01968 2.09756 2.09686 2.08877 2.01634 2.03046 2.23639 1.92272 1.81289 1.92281 1.94672 1.91040 1.94662 1.93990 -0.29970 -2.33213 0.04518 2.19728 -2.01652 2.69848 0.72069 -1.45338 -1.07622 1.00084 3.11637 0.88908 2.97388 -1.25212 0.00053 -3.13975 -1.05541 3.14084 1.05398 -1.11826 1.02102 3.12564 1.88420 -2.25970 -0.15509 -0.11288 3.03214 -3.13385 0.01117 -3.04701 0.09421 -0.01460 3.12662 0.01104 -3.13017 -0.00333 3.12739 3.13624 -0.00938 -3.14031 0.00375 3.13569 -0.00721 -3.13470 0.00442 -1.63163 2.46333 0.39117 0.43363 -1.75459 2.45643 2.55876 0.37053 -1.70162 -2.56265 1.54725 -0.51207 1.77637 -0.39692 -2.45624 -0.38667 -2.55996 1.66391 -1.94334 2.27123 0.08832 0.22283 -1.84579 2.25449 2.27184 0.20321 -1.97969 -1.27716 2.96338 0.88349 0.78864 -1.25400 2.94929 2.96926 0.92662 -1.15327 -0.00525 -3.13807 3.13960 0.00677 0.01208 -3.12820 -3.14079 0.00211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000022 0.003668 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.081276e-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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 21 21 21 20 12 14 11 28 13 29 15 31 19 21 12 16 17 17 18 16 20 19 20 12 13 22 23 14 24 15 25 26 27 18 30 19 32 33 34 1.8083 1.4564 1.509 1.4747 0.9905 1.4431 1.0213 1.4653 0.9938 1.3594 1.4872 1.4831 1.394 1.4134 1.3391 1.4048 1.3661 1.353 1.3647 1.348 1.5473 1.5657 1.1054 1.1039 1.5592 1.1041 1.5338 1.1057 1.1036 1.1089 1.4319 1.0884 1.4228 1.102 1.0982 1.102 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 11 13 15 19 12 12 16 17 16 19 3 3 3 12 12 13 2 2 2 7 7 11 4 4 4 11 11 14 2 2 2 13 13 15 5 5 5 14 14 26 7 7 9 7 7 8 8 8 16 6 6 10 1 1 9 6 6 6 32 32 33 2 3 4 5 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 28 29 31 21 16 17 17 18 20 20 12 13 22 13 22 22 7 11 23 11 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 9 18 18 8 30 30 16 19 19 10 18 18 9 10 10 32 33 34 33 34 34 110.8061 109.4455 109.1236 108.5028 117.4959 130.797 123.298 105.5419 103.8636 112.7913 118.5798 102.6278 112.7186 110.8154 105.7727 114.034 110.605 111.7572 106.2903 107.8912 116.6635 105.2418 108.7055 113.3947 114.0169 105.4854 104.1806 109.4654 110.3333 106.8516 107.1364 107.4716 114.6359 110.0783 110.3267 112.635 105.4462 111.0739 109.5599 109.0696 108.9481 129.1945 105.7119 125.0934 114.0376 121.1897 124.7727 110.8392 133.4393 115.719 120.181 120.1401 119.6788 115.5256 116.3393 128.1351 110.1629 103.8706 110.1681 111.5375 109.4613 111.5326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 14 12 12 12 28 28 28 29 29 29 31 31 31 21 21 19 19 19 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 3 3 3 13 13 13 22 22 22 3 3 3 12 12 12 22 22 22 4 4 4 11 11 11 24 24 24 2 2 2 13 13 13 25 25 25 7 7 9 9 8 8 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 19 19 21 21 21 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 7 11 23 13 15 25 12 13 22 11 14 24 14 26 27 10 18 32 33 34 2 11 23 2 11 23 9 18 9 18 8 30 8 30 7 30 16 19 7 18 1 10 6 18 1 9 2 7 23 2 7 23 2 7 23 4 14 24 4 14 24 4 14 24 2 15 25 2 15 25 2 15 25 5 26 27 5 26 27 5 26 27 8 19 8 19 6 10 6 111.1985 -17.1185 -133.5698 2.5387 125.8497 -115.5862 154.6538 41.3384 -83.2265 -61.6005 57.4115 178.6226 50.9926 170.4345 -71.6933 0.0459 -179.9044 -60.4802 179.9492 60.382 -64.1112 58.4614 179.0437 107.9262 -129.5011 -8.9189 -6.4599 173.7061 -179.5575 0.6084 -174.5745 5.4039 -0.8234 179.1549 0.6445 -179.333 -0.2231 179.1581 179.6801 -0.5152 -179.8809 0.1679 179.638 -0.4114 -179.6614 0.2895 -93.5197 141.1085 22.3837 24.8099 -100.5618 140.7134 146.57 21.1983 -97.5266 -146.8357 88.6427 -29.355 101.785 -22.7366 -140.7343 -22.1556 -146.6772 95.3252 -111.3283 130.1425 5.077 12.7931 -105.7361 129.1984 130.1923 11.6632 -113.4023 -73.1825 169.7923 50.6207 45.186 -71.8392 168.9892 170.121 53.0958 -66.0758 -0.2594 -179.7607 179.8978 0.3965 0.6921 -179.2586 -179.9498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.5944999999998 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,1,8,9,10,7,5,4,3,6,2/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:34ClOOOOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s7s11;s4s11;s2s13;s5s14;s7s9;s7s8;s8s16;s6s10s18;s1s9s10;s6;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.798428 0.000000 6.686844 3.230856 0.000000 4.035002 3.539742 3.480329 0.000000 7.446981 2.987780 3.828407 3.947661 0.000000 4.981160 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0.98080 0.97185 1.11252 0.08289 0.08415 0.40504 1.15982 0.83025 0.89168 0.76971 1.04794 0.97613 0.88008 0.08989 0.10424 0.27741 1.15965 0.83039 0.87296 0.74447 1.09369 0.93002 0.93008 0.21240 -0.03291 0.31200 1.15967 0.83041 0.87772 0.73383 1.03477 1.00539 0.91105 0.08222 0.07451 0.29395 1.17442 0.81401 0.74722 0.58175 0.84275 0.84087 0.88012 0.04258 0.05892 0.17762 1.17449 0.81397 0.75563 0.58605 0.75976 0.95890 0.80850 0.07055 0.13569 0.05573 1.17440 0.81406 0.74582 0.54790 0.93733 0.77554 0.85790 0.22246 0.04716 0.05881 1.17448 0.81391 0.75413 0.55183 0.91399 0.73386 0.90329 0.10385 0.07628 0.05505 1.17437 0.81418 0.74455 0.62059 0.79242 0.91692 0.89564 0.08405 0.20714 0.12911 1.17429 0.81406 0.76698 0.26468 0.88876 0.85753 0.83681 0.04229 -0.05417 0.19731 1.17447 0.81412 0.78540 0.43168 0.84695 0.89578 0.80657 0.10259 0.13002 0.20269 1.17422 0.81396 0.75241 0.40807 0.90664 0.85784 0.86693 0.01690 0.07476 0.23169 1.17440 0.81396 0.78675 0.24689 0.84126 0.89788 0.79645 0.01033 0.08143 0.17062 1.17433 0.81430 0.77416 0.49336 0.88327 0.84729 0.83501 0.28980 0.01562 0.21206 1.17436 0.81425 0.75665 0.67697 0.78199 0.86709 0.98983 0.11930 0.12641 0.19644 0.51122 0.21440 0.50430 0.23547 0.50331 0.19216 0.51175 0.24255 0.51149 0.26513 0.51288 0.27049 0.48699 0.15736 0.46840 0.15817 0.51166 0.21037 0.48785 0.15986 0.51230 0.24040 0.51366 0.24540 0.51225 0.24008 -2.0245 1.1358 -0.3958 2.3548 -128.9081 -134.8845 -124.8430 13.9610 -1.4792 -5.3712 0.6371 -5.3393 4.7022 13.9610 -1.4792 -5.3712 -194.1569 104.6445 4.3592 22.7257 14.3073 -8.7470 17.4964 24.5234 26.2000 1.7064 -5872.5749 -2052.1810 -675.0948 85.6348 -217.5339 -146.2725 -124.9192 -85.3922 -165.7343 -1480.2638 -1066.5630 -499.4639 -92.4782 53.2712 -43.8975 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 0 303.5944999999998 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,1,8,9,10,7,5,4,3,6,2/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:34ClOOOOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s7s11;s4s11;s2s13;s5s14;s7s9;s7s8;s8s16;s6s10s18;s1s9s10;s6;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.818320 0.000000 7.176513 3.076132 0.000000 3.836856 3.447448 3.735798 0.000000 7.732907 3.040279 2.942143 4.296357 0.000000 5.048123 6.658138 8.158776 6.855010 9.567811 0.000000 5.174928 2.433473 3.636508 3.780568 5.129279 4.663675 0.000000 5.903085 4.498001 5.735720 5.783975 7.349675 3.075257 2.309323 0.000000 2.684942 3.513242 4.935799 2.703979 5.903517 4.198693 2.493312 3.645616 0.000000 2.692570 5.638148 7.179739 4.970893 8.279553 2.361222 4.095029 3.775641 2.429041 0.000000 5.721183 2.404068 1.474748 2.515659 3.381213 6.912869 2.579417 4.801310 3.475264 5.754715 0.000000 5.804909 1.456376 2.359427 3.365645 3.701540 6.123768 1.483075 3.706859 3.229331 5.301666 1.547344 0.000000 5.068678 2.464151 2.531793 1.443127 2.947090 7.351160 3.423542 5.684293 3.343378 5.767731 1.565741 2.482523 0.000000 5.359866 1.508964 3.220988 2.518967 2.495893 7.360740 3.428473 5.613722 3.563851 5.890830 2.465492 2.441152 1.559164 0.000000 6.713758 2.448109 3.643006 3.716439 1.465322 8.816754 4.743691 6.913117 5.090870 7.389051 3.473208 3.532742 2.603287 1.533757 0.000000 3.929678 3.209911 4.642887 3.558417 5.942741 3.676214 1.394003 2.335561 1.366146 2.721926 3.322128 2.616175 3.735462 3.818297 5.300936 0.000000 6.155657 3.470241 4.526330 5.177438 6.171174 4.313914 1.413411 1.339133 3.578763 4.502264 3.756134 2.549282 4.789685 4.701027 5.889015 2.235360 0.000000 4.522598 4.358802 5.789431 4.943965 7.230847 2.411358 2.252696 1.404765 2.483131 2.410317 4.584174 3.715337 5.155015 5.165849 6.604159 1.431896 2.160588 0.000000 3.975401 5.478199 6.994032 5.503330 8.318744 1.359352 3.574057 2.597398 2.839518 1.364669 5.681796 4.976849 6.021216 6.068261 7.550180 2.417242 3.571440 1.422842 0.000000 1.808258 4.777636 6.258268 3.680843 7.182013 3.579929 3.619092 4.096751 1.352996 1.348008 4.791151 4.547076 4.576132 4.775172 6.270533 2.264728 4.430709 2.714555 2.332273 0.000000 5.127373 7.851788 9.402463 7.657726 10.711034 1.487153 5.986380 4.557702 5.045885 2.735574 8.082321 7.407372 8.350925 8.389697 9.860466 4.846595 5.770145 3.757710 2.434362 4.083329 0.000000 5.463300 3.334394 2.134344 2.583794 4.417802 6.559950 2.715292 4.665630 3.337714 5.420657 1.105410 2.238183 2.211715 3.380808 4.500962 3.215257 3.796055 4.368200 5.364997 4.525463 7.679026 0.000000 6.868022 2.080233 2.307970 4.377983 3.867349 6.642000 2.068540 3.877408 4.242766 6.141727 2.169886 1.103883 3.349205 3.251417 4.013432 3.420519 2.557839 4.258208 5.626355 5.520352 8.015207 2.814053 0.000000 5.842280 3.279128 2.594553 2.037736 2.614593 8.423145 4.444014 6.722689 4.382392 6.787425 2.196046 3.353159 1.104062 2.201422 2.618379 4.820839 5.766829 6.234015 7.091360 5.556933 9.399490 2.783690 4.032863 0.000000 4.634364 2.121668 4.251061 2.543672 3.438983 7.023999 3.723584 5.697275 3.221208 5.380568 3.281606 3.125289 2.199395 1.105725 2.180199 3.739174 4.999857 5.040148 5.729306 4.238630 7.916968 4.016345 4.051157 2.897919 0.000000 6.734371 3.409509 4.361860 3.790605 2.055852 9.428885 5.579889 7.764157 5.512622 7.792929 4.140477 4.441306 2.947879 2.168815 1.103611 5.956167 6.810771 7.308184 8.126040 6.586929 10.365788 5.063988 5.020749 2.700426 2.468501 0.000000 7.177049 2.595914 4.389512 4.588031 2.131985 8.942884 5.022088 7.010509 5.521157 7.664775 4.237622 3.915510 3.536246 2.166431 1.108901 5.609572 6.014688 6.792132 7.744658 6.647397 9.999823 5.297262 4.276148 3.701729 2.547789 1.800661 0.000000 7.436319 3.718602 0.990492 3.750830 2.807963 8.909385 4.482275 6.632705 5.439012 7.751623 2.031879 3.208213 2.595537 3.482547 3.679032 5.350374 5.463184 6.573687 7.699432 6.730046 10.089282 2.557438 3.277152 2.236803 4.501761 4.187714 4.567324 0.000000 3.088072 3.301150 4.136544 1.021264 4.853798 5.866069 3.193762 4.992615 1.696144 3.966930 2.726576 3.164454 2.022686 2.701514 4.122437 2.689598 4.552840 4.034123 4.510819 2.685018 6.656964 2.698510 4.246834 2.900164 2.499157 4.335948 4.822405 4.367438 0.000000 7.200066 3.738944 4.472612 5.860465 6.167639 5.228456 2.185358 2.154180 4.575852 5.586429 4.049327 2.810098 5.245246 5.101995 6.088172 3.270579 1.088426 3.220525 4.609815 5.500724 6.708251 4.197280 2.361991 6.120182 5.564383 7.092472 6.149853 5.456000 5.362676 0.000000 7.837998 2.648420 2.363453 4.462677 0.993811 9.140828 4.568876 6.714994 5.739785 8.063816 2.988732 3.101880 3.028398 2.614249 2.014724 5.557886 5.471962 6.758022 7.947380 7.066378 10.366661 4.050002 3.046185 2.928837 3.664115 2.881152 2.469050 2.505493 4.894101 5.350014 0.000000 4.808110 8.141675 9.428693 7.487642 10.865129 2.134418 6.226783 5.016872 5.039886 2.709884 8.081143 7.607092 8.317790 8.543099 10.051760 5.017851 6.151879 4.090064 2.741865 3.977128 1.101977 7.556511 8.272866 9.315625 8.082683 10.491847 10.304439 10.045395 6.526191 7.126614 10.560255 0.000000 6.224778 8.658543 10.187640 8.670922 11.575377 2.049593 6.713253 5.000723 6.036604 3.801217 8.924874 8.171726 9.297430 9.306475 10.760531 5.689770 6.296692 4.460912 3.288934 5.147462 1.098240 8.514864 8.681632 10.356916 8.872171 11.317645 10.853655 10.919090 7.672388 7.139674 11.174343 1.819083 0.000000 4.813570 7.818778 9.650550 7.641360 10.668608 2.134480 6.223747 5.010899 5.042383 2.709231 8.285070 7.574603 8.370506 8.268659 9.695364 5.016873 6.143263 4.088765 2.741263 3.979616 1.101972 7.987737 8.256849 9.420006 7.670569 10.137290 9.771061 10.311436 6.628302 7.113310 10.397892 1.799407 1.819026 0.000000 0.5001896 0.1799687 0.1450422 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= 235 235 236 236 236 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62607 LenC2= 10571 LenP2D= 33835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.44D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1480.45682263978 -1480.29534253535 0.161480104436 -1480.69470711079 -0.399364575442 -1480.73317328083 -0.038466170040 -1480.75602489119 -0.022851610362 -1480.76721603398 -0.011191142796 -1480.76812892233 -0.000912888347 -1480.76818801598 -0.000059093650 -1480.76820552434 -0.000017508356 -1480.76838859342 -0.000183069083 -1480.76838872783 -0.000000134411 -1480.76838883883 -0.000000110998 -1480.76838907829 -0.000000239458 -1480.76838911361 -0.000000035320 -1480.76838911582 -0.000000002217 -1480.76838911607 -0.000000000242 -1480.76838911606 0.000000000001 -1480.76838911615 -0.000000000088 -1480.76838912 18 1.475642737638e+03 -7.322843930163e+03 2.445748011422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.96498514e-01 4.46854483e-01 -1.55712959e-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 17 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005361934 -0.039657402 -0.009817091 0.010911579 0.009992754 0.015040491 0.015595373 0.019742766 -0.011654227 -0.009406388 -0.033181767 -0.014168393 0.020226282 0.009950824 -0.009243344 -0.004452822 0.007384994 0.002264248 -0.014238232 0.014922488 -0.000185414 -0.008943445 0.003875574 0.002775323 0.002336687 0.004183593 0.000824662 0.008465107 0.002627734 -0.000484612 0.000337936 0.007576112 0.004953005 -0.013061135 0.005496900 -0.001185980 -0.000614542 -0.001217874 0.001482091 0.003987990 -0.007536857 0.011963007 -0.002198236 -0.017301026 0.005391038 -0.012062242 -0.002468101 -0.001303470 0.009043775 -0.024007326 -0.008251416 0.019039685 0.002262549 -0.001700966 0.019175118 -0.004728386 -0.003647566 -0.011355212 0.045052290 0.012054000 -0.006592187 0.007090938 0.002521426 -0.000743781 -0.003034480 0.006935192 -0.008803877 -0.008543573 -0.008330287 -0.009569780 0.008329815 0.005946420 0.005605156 -0.003296205 -0.003470668 -0.006305527 0.001703053 0.002103618 -0.005850444 -0.003586086 0.001908646 0.002954282 -0.001720658 -0.003147214 -0.000185757 0.004835616 0.002021448 0.000993185 0.003149955 0.000590203 -0.000893664 0.005336760 -0.000326992 -0.001835956 -0.003610281 -0.003143860 -0.005719088 -0.004938885 -0.000361287 -0.001201774 -0.004685808 0.001647968 0.045052290 0.010537547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1480.78940777874 -1480.78943115928 -0.000023380538 -1480.78943065488 0.000000504397 -1480.78943141664 -0.000000761757 -1480.78943146746 -0.000000050819 -1480.78943149289 -0.000000025431 -1480.78943149318 -0.000000000293 -1480.78943149329 -0.000000000107 -1480.78943149326 0.000000000025 -1480.78943149 9 1.475178519033e+03 -7.305006008360e+03 2.436920830439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.725403 -18.837269 -18.796024 -18.791939 -18.762149 -18.742086 -14.098985 -14.059076 -14.044116 -14.031897 -10.052541 -10.047597 -10.026407 -10.019972 -9.998524 -9.983932 -9.975907 -9.968568 -9.968509 -9.967238 -9.953111 -9.204374 -7.030562 -7.016647 -7.015343 -1.027166 -0.998981 -0.976422 -0.953711 -0.948726 -0.928799 -0.919589 -0.870566 -0.847261 -0.804044 -0.736091 -0.722451 -0.713934 -0.686037 -0.642979 -0.624755 -0.620144 -0.591592 -0.573539 -0.559657 -0.537874 -0.513072 -0.504605 -0.486651 -0.476257 -0.467069 -0.455859 -0.450327 -0.447789 -0.438417 -0.433367 -0.424516 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1.977211 2.146945 2.440909 2.101230 2.554437 2.515212 2.143819 2.172145 2.579378 2.163475 1.763149 1.913404 1.737781 1.681808 1.813715 2.016466 1.737166 1.720722 1.616422 1.495141 1.685034 1.704199 1.611370 1.705839 1.240540 1.515523 1.570824 1.677211 1.618012 1.367016 1.588200 1.699629 1.421246 1.432412 1.503925 1.486507 1.521936 1.541807 1.499069 2.007047 2.229607 2.207349 2.145432 1.827853 2.328565 2.193436 2.057346 1.976255 2.160362 2.041756 2.224488 2.191326 2.046243 1.993973 2.345760 2.296347 1.952659 2.011386 2.029296 3.032651 1.964524 2.099689 1.925109 1.733062 2.058653 1.937409 1.722999 1.547533 1.783415 1.337953 2.018222 2.413560 1.613467 1.653032 1.692548 1.871479 1.988944 2.144402 1.903704 1.662243 1.159762 2.220224 1.905257 1.626361 1.785015 1.767236 1.644779 1.446085 2.057310 1.446861 1.625374 1.496148 1.629636 1.954991 2.070322 1.594484 2.152560 2.014089 1.534520 1.883329 1.812216 1.652644 1.759052 1.748403 1.717905 2.318065 2.143328 1.999626 2.284062 1.825886 1.994700 2.298560 2.334764 1.981542 2.540089 2.130461 1.798138 2.025970 2.229810 2.985144 1.937768 1.946188 1.956565 2.251719 2.587038 2.683485 2.127906 3.369650 2.539971 2.199966 2.246857 2.601833 2.192402 2.286423 2.287922 2.514480 2.185718 2.592643 2.527511 2.710147 2.559703 2.469047 2.510584 2.695331 2.627621 2.690251 2.653251 2.738752 2.662007 2.629089 2.762913 2.671556 2.727091 2.811355 2.878168 2.828831 2.748549 2.839829 2.801168 2.755410 2.848767 2.878766 2.907770 2.949237 2.859598 2.882629 2.605131 2.732513 2.725509 2.946190 2.923055 2.785097 2.717912 2.888717 2.968483 3.234677 3.025828 2.873469 3.024195 3.149818 2.987164 3.221119 3.391181 3.252816 3.977811 3.809363 4.002656 4.102268 4.740310 4.841553 5.373039 5.265744 5.194240 16.516382 16.543000 16.549963 34.874879 57.404773 57.409514 57.409211 57.399089 57.410358 57.391059 57.398220 57.401768 57.390175 57.373400 57.393860 80.072214 80.071814 80.069511 80.069126 105.851776 105.850472 105.842428 105.842066 105.843621 561.955802 1.475178519033D+03 PT6326.500S 2017-12-14T22:54:47.000+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 Cl O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.073500 -0.242340 -0.448068 -0.440586 -0.427029 -0.202540 -0.184395 -0.027146 -0.052755 -0.003510 -0.160265 -0.119271 -0.181389 -0.080657 -0.378971 0.211456 -0.190276 -0.103404 0.180026 -0.339202 -0.503284 0.274379 0.260228 0.304529 0.245698 0.223379 0.216628 0.355654 0.373433 0.277979 0.352288 0.247306 0.240936 0.247670 0.00000 -18.74209 -14.09898 -14.05908 -14.04412 -14.03190 -10.05254 -10.04760 -10.02641 -10.01997 -9.99852 -9.98393 -9.97591 -9.96857 -9.96851 -9.96724 -9.95311 -9.20437 -7.03056 -7.01665 -7.01534 -1.02717 -0.99898 -0.97642 -0.95371 -0.94873 -0.92880 -0.91959 -0.87057 -0.84726 -0.80404 -0.73609 -0.72245 -0.71393 -0.68604 -0.64298 -0.62475 -0.62014 -0.59159 -0.57354 -0.55966 -0.53787 -0.51307 -0.50461 -0.48665 -0.47626 -0.46707 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126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72540 -18.83727 -18.79602 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74386 1.22398 0.97511 1.00945 1.10129 0.90326 1.80379 1.78182 1.80140 0.22676 0.22877 0.22764 0.94191 0.65818 0.90345 0.93987 0.55267 0.94586 1.13243 0.85930 0.94820 0.91901 1.23989 1.05502 1.10545 0.40141 0.24648 0.34349 1.13234 0.85946 0.94428 0.91834 1.01474 1.14210 1.28163 0.26263 0.42777 0.47394 1.13231 0.85945 0.94060 0.91279 1.04950 1.13604 1.26602 0.22677 0.41556 0.49880 1.13235 0.85951 0.94548 0.90520 1.16138 1.01630 1.26138 0.44015 0.24130 0.48742 1.13236 0.85930 0.95284 0.88872 0.97361 1.18958 1.26362 0.14026 0.36420 0.44770 1.15925 0.83089 0.83340 0.70537 0.98177 0.97699 1.12024 0.08540 0.06787 0.41078 1.15987 0.83018 0.89567 0.78290 1.03450 0.98379 0.87251 0.07921 0.10948 0.27799 1.15959 0.83048 0.86565 0.75434 1.09501 0.94259 0.94025 0.22738 -0.03432 0.33283 1.15962 0.83045 0.87647 0.71599 1.05535 1.00490 0.91171 0.06788 0.04088 0.30502 1.17448 0.81402 0.74583 0.58361 0.78783 0.83024 0.92258 0.06767 0.03178 0.21007 1.17448 0.81399 0.75384 0.56823 0.75628 0.96218 0.80878 0.06164 0.12677 0.05765 1.17443 0.81408 0.74125 0.55328 0.88538 0.80271 0.86671 0.19231 0.07029 0.08394 1.17452 0.81391 0.75200 0.56090 0.87997 0.76135 0.89031 0.07565 0.11324 0.08165 1.17440 0.81421 0.74382 0.61694 0.82890 0.86598 0.89599 0.09394 0.16002 0.15526 1.17426 0.81404 0.76801 0.23288 0.89046 0.86437 0.84200 0.03106 -0.06389 0.19313 1.17444 0.81410 0.78529 0.42474 0.85965 0.89644 0.80449 0.11129 0.12952 0.20367 1.17422 0.81397 0.75453 0.40384 0.90840 0.86268 0.86626 0.00251 0.07748 0.23364 1.17442 0.81397 0.78622 0.25808 0.83939 0.89406 0.79245 0.01363 0.07413 0.17670 1.17438 0.81431 0.76562 0.53847 0.88338 0.82625 0.82380 0.26679 0.00681 0.20746 1.17438 0.81427 0.75463 0.68353 0.78091 0.85875 0.98581 0.12145 0.12979 0.19894 0.51156 0.21295 0.51183 0.23940 0.51424 0.22216 0.51211 0.23236 0.51277 0.26757 0.51172 0.27009 0.48077 0.15902 0.45365 0.14597 0.51018 0.20994 0.47884 0.15743 0.50921 0.24204 0.51213 0.24376 0.50918 0.24191 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 Cl O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.030938 -0.250674 -0.457255 -0.437834 -0.450462 -0.212183 -0.171977 -0.026108 -0.113797 0.031741 -0.168122 -0.083859 -0.184377 -0.103519 -0.349455 0.253663 -0.203642 -0.097514 0.176944 -0.307251 -0.502477 0.275491 0.248770 0.263602 0.255522 0.219660 0.218190 0.360209 0.400388 0.279882 0.363734 0.248745 0.244114 0.248911 0.00000 -8.14539824e-01 3.92552557e-01 4.34529381e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0704 0.9978 0.1104 2.3009 -123.3307 -137.4043 -128.5973 8.5486 -1.2114 -6.3772 6.4467 -7.6268 1.1801 8.5486 -1.2114 -6.3772 -190.1427 116.5959 5.1463 32.6472 -20.1248 -15.0205 13.6298 27.2821 22.6306 -5.1048 -6091.0161 -2172.4691 -552.2187 -136.8499 -222.6506 -235.3947 -94.0409 -48.7239 -118.7189 -1539.1732 -1099.0914 -485.4317 -89.1527 41.2258 -85.7105 0 -1480.7894315 4.434E-9 3.659E-5 4.7929934,-5.6703643,0.8773709,6.3556606,-0.9006193,-4.7412852 C01 [X(C11H13Cl1N4O5)] -0.8145398 0.3925526 0.0434529 @ -0.000015628 0.000034682 -0.000026134 -0.000011564 0.000059180 -0.000041459 -0.000020028 0.000054548 -0.000029193 -0.000067183 0.000054327 -0.000000734 0.000085573 -0.000034271 0.000043041 -0.000058991 0.000027613 0.000028505 0.000059271 0.000020456 -0.000053254 0.000024709 0.000032377 0.000012698 0.000001944 -0.000020361 -0.000044140 -0.000016832 0.000003670 -0.000030794 -0.000039827 -0.000025850 0.000031921 -0.000002911 -0.000063381 -0.000018853 -0.000020645 -0.000022566 -0.000054835 -0.000005981 -0.000047695 0.000061888 -0.000018637 -0.000044896 -0.000023332 -0.000055664 -0.000043358 0.000055479 -0.000067063 -0.000012709 0.000022781 0.000000785 -0.000000339 -0.000014716 0.000061358 -0.000013178 -0.000078008 0.000061257 -0.000037741 0.000145795 -0.000009082 0.000017034 0.000002218 0.000003217 0.000026029 0.000012575 0.000004450 0.000030666 0.000004698 0.000024310 -0.000010265 0.000037198 -0.000006990 0.000005565 0.000008111 0.000000632 -0.000000617 0.000005763 0.000008693 0.000014911 -0.000006913 0.000035792 -0.000042869 -0.000017480 0.000062024 -0.000013566 -0.000007296 0.000015003 -0.000005459 -0.000010057 -0.000028873 0.000070931 -0.000021055 0.000000835 -0.000009512 0.000008540 0.000000339 0.000000932 0.000001493 -0.000004290 -0.000004288 -0.000004451 303.5944999999998 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,1,8,9,10,7,5,4,3,6,2/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:34ClOOOOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s7s11;s4s11;s2s13;s5s14;s7s9;s7s8;s8s16;s6s10s18;s1s9s10;s6;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000233064 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H13ClN4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.5944999999998 0 1 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,1,8,9,10,7,5,4,3,6,2/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:34ClOOOOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s7s11;s4s11;s2s13;s5s14;s7s9;s7s8;s8s16;s6s10s18;s1s9s10;s6;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32531.inp" -scrdir="/scratch/" chk=000233064-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 000233064 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000068 0.112221 0.023201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.824198e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1912.1172576033 244 568 244 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.5944999999998 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,1,8,9,10,7,5,4,3,6,2/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:34ClOOOOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s7s11;s4s11;s2s13;s5s14;s7s9;s7s8;s8s16;s6s10s18;s1s9s10;s6;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.818319 0.000000 7.176513 3.076132 0.000000 3.836855 3.447447 3.735798 0.000000 7.732907 3.040279 2.942143 4.296357 0.000000 5.048123 6.658138 8.158776 6.855010 9.567811 0.000000 5.174928 2.433473 3.636509 3.780568 5.129280 4.663674 0.000000 5.903085 4.498001 5.735720 5.783974 7.349675 3.075256 2.309322 0.000000 2.684942 3.513242 4.935799 2.703979 5.903516 4.198693 2.493313 3.645616 0.000000 2.692571 5.638148 7.179739 4.970893 8.279554 2.361222 4.095029 3.775640 2.429041 0.000000 5.721183 2.404067 1.474748 2.515659 3.381213 6.912869 2.579418 4.801310 3.475264 5.754716 0.000000 5.804909 1.456375 2.359427 3.365645 3.701539 6.123768 1.483076 3.706859 3.229331 5.301667 1.547344 0.000000 5.068678 2.464151 2.531793 1.443127 2.947090 7.351159 3.423543 5.684293 3.343378 5.767731 1.565741 2.482523 0.000000 5.359866 1.508963 3.220987 2.518966 2.495893 7.360740 3.428473 5.613721 3.563850 5.890830 2.465491 2.441150 1.559164 0.000000 6.713758 2.448109 3.643006 3.716439 1.465322 8.816753 4.743692 6.913117 5.090870 7.389051 3.473208 3.532742 2.603287 1.533758 0.000000 3.929678 3.209911 4.642887 3.558416 5.942741 3.676214 1.394003 2.335561 1.366146 2.721926 3.322127 2.616175 3.735462 3.818296 5.300935 0.000000 6.155657 3.470241 4.526330 5.177438 6.171175 4.313914 1.413410 1.339133 3.578764 4.502264 3.756134 2.549282 4.789685 4.701027 5.889015 2.235360 0.000000 4.522599 4.358802 5.789431 4.943965 7.230848 2.411357 2.252696 1.404765 2.483132 2.410317 4.584174 3.715338 5.155015 5.165849 6.604160 1.431897 2.160588 0.000000 3.975402 5.478199 6.994032 5.503330 8.318744 1.359352 3.574057 2.597398 2.839518 1.364669 5.681797 4.976850 6.021216 6.068260 7.550181 2.417243 3.571441 1.422841 0.000000 1.808259 4.777635 6.258268 3.680842 7.182013 3.579929 3.619092 4.096751 1.352996 1.348009 4.791151 4.547076 4.576131 4.775171 6.270533 2.264728 4.430709 2.714555 2.332273 0.000000 5.127374 7.851787 9.402463 7.657725 10.711033 1.487153 5.986379 4.557701 5.045885 2.735573 8.082321 7.407372 8.350924 8.389696 9.860466 4.846595 5.770144 3.757709 2.434362 4.083329 0.000000 5.463300 3.334394 2.134344 2.583794 4.417802 6.559950 2.715293 4.665630 3.337714 5.420657 1.105411 2.238183 2.211715 3.380807 4.500962 3.215257 3.796055 4.368201 5.364998 4.525463 7.679026 0.000000 6.868022 2.080233 2.307970 4.377983 3.867350 6.641999 2.068540 3.877408 4.242767 6.141727 2.169887 1.103883 3.349205 3.251417 4.013433 3.420518 2.557839 4.258208 5.626355 5.520351 8.015206 2.814053 0.000000 5.842280 3.279128 2.594553 2.037736 2.614593 8.423145 4.444015 6.722689 4.382392 6.787425 2.196046 3.353158 1.104062 2.201422 2.618379 4.820838 5.766829 6.234015 7.091360 5.556933 9.399490 2.783690 4.032863 0.000000 4.634364 2.121668 4.251060 2.543671 3.438983 7.023998 3.723584 5.697274 3.221207 5.380568 3.281606 3.125288 2.199395 1.105725 2.180199 3.739173 4.999857 5.040148 5.729306 4.238629 7.916968 4.016344 4.051157 2.897918 0.000000 6.734370 3.409509 4.361859 3.790605 2.055851 9.428885 5.579889 7.764156 5.512621 7.792929 4.140476 4.441305 2.947879 2.168815 1.103611 5.956167 6.810771 7.308185 8.126039 6.586928 10.365787 5.063988 5.020749 2.700426 2.468501 0.000000 7.177048 2.595914 4.389511 4.588031 2.131985 8.942883 5.022088 7.010508 5.521156 7.664775 4.237621 3.915509 3.536246 2.166431 1.108900 5.609571 6.014687 6.792132 7.744658 6.647396 9.999822 5.297262 4.276148 3.701729 2.547789 1.800660 0.000000 7.436319 3.718603 0.990492 3.750830 2.807963 8.909385 4.482276 6.632705 5.439012 7.751623 2.031880 3.208213 2.595537 3.482547 3.679032 5.350374 5.463184 6.573688 7.699432 6.730046 10.089282 2.557438 3.277152 2.236803 4.501761 4.187714 4.567324 0.000000 3.088072 3.301149 4.136544 1.021264 4.853798 5.866068 3.193762 4.992615 1.696144 3.966930 2.726576 3.164454 2.022686 2.701513 4.122437 2.689597 4.552840 4.034123 4.510819 2.685018 6.656963 2.698510 4.246833 2.900164 2.499156 4.335947 4.822404 4.367438 0.000000 7.200066 3.738944 4.472612 5.860465 6.167640 5.228455 2.185357 2.154179 4.575852 5.586429 4.049327 2.810099 5.245247 5.101994 6.088172 3.270580 1.088426 3.220525 4.609815 5.500724 6.708250 4.197281 2.361991 6.120182 5.564383 7.092472 6.149853 5.456001 5.362676 0.000000 7.837998 2.648420 2.363453 4.462677 0.993810 9.140828 4.568877 6.714994 5.739785 8.063817 2.988732 3.101880 3.028398 2.614249 2.014724 5.557886 5.471962 6.758022 7.947381 7.066378 10.366661 4.050002 3.046186 2.928837 3.664115 2.881151 2.469049 2.505493 4.894100 5.350015 0.000000 4.808111 8.141675 9.428693 7.487643 10.865129 2.134418 6.226783 5.016872 5.039887 2.709884 8.081143 7.607093 8.317791 8.543099 10.051761 5.017851 6.151879 4.090064 2.741865 3.977129 1.101976 7.556511 8.272866 9.315625 8.082683 10.491847 10.304439 10.045395 6.526192 7.126613 10.560255 0.000000 6.224779 8.658543 10.187641 8.670922 11.575378 2.049594 6.713252 5.000723 6.036604 3.801217 8.924875 8.171726 9.297430 9.306474 10.760531 5.689770 6.296692 4.460912 3.288934 5.147463 1.098240 8.514864 8.681632 10.356915 8.872171 11.317645 10.853655 10.919090 7.672388 7.139674 11.174343 1.819082 0.000000 4.813571 7.818778 9.650550 7.641360 10.668608 2.134480 6.223747 5.010898 5.042383 2.709230 8.285070 7.574603 8.370506 8.268659 9.695364 5.016874 6.143263 4.088765 2.741263 3.979617 1.101972 7.987738 8.256849 9.420006 7.670569 10.137290 9.771060 10.311437 6.628302 7.113309 10.397892 1.799406 1.819026 0.000000 C11H13ClN4O5 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 0 303.5944999999998 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,1,8,9,10,7,5,4,3,6,2/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:34ClOOOOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s7s11;s4s11;s2s13;s5s14;s7s9;s7s8;s8s16;s6s10s18;s1s9s10;s6;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5001896 0.1799687 0.1450422 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= 12246 NPrTT= 62607 LenC2= 10571 LenP2D= 33835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.44D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1480.49182383044 -1479.31525418273 1.176569647714 -1480.20630734599 -0.891053163269 -1480.72497622144 -0.518668875444 -1480.75788169815 -0.032905476711 -1480.78257184403 -0.024690145885 -1480.78813779601 -0.005565951975 -1480.78895631275 -0.000818516737 -1480.78921086929 -0.000254556544 -1480.78925184758 -0.000040978287 -1480.78926337489 -0.000011527316 -1480.78943076214 -0.000167387243 -1480.78943064618 0.000000115958 -1480.78943122240 -0.000000576225 -1480.78943142170 -0.000000199296 -1480.78943148806 -0.000000066358 -1480.78943149070 -0.000000002638 -1480.78943149090 -0.000000000206 -1480.78943149100 -0.000000000094 -1480.78943149105 -0.000000000054 -1480.78943149 20 1.475178640465e+03 -7.305006392918e+03 2.436921063359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084207. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.00D+02 9.93D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.32D+02 2.77D+00. 102 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 8.39D-01 1.84D-01. 102 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.28D-03 4.09D-03. 89 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 3.53D-07 4.20D-05. 15 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.30D-11 4.01D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 3.01D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 514 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.079 -2.490 191.055 4.532 -0.749 101.375 393.571 -9.042 388.272 15.808 3.217 162.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3021.800S 2017-12-14T23:07:38.000+01:00 -100.72538 -18.83727 -18.79604 -18.79193 -18.76215 -18.74210 -14.09898 -14.05908 -14.04411 -14.03189 -10.05254 -10.04760 -10.02640 -10.01996 -9.99852 -9.98394 -9.97590 -9.96858 -9.96851 -9.96724 -9.95312 -9.20435 -7.03054 -7.01663 -7.01532 -1.02717 -0.99898 -0.97642 -0.95371 -0.94872 -0.92880 -0.91960 -0.87056 -0.84726 -0.80404 -0.73609 -0.72245 -0.71394 -0.68604 -0.64298 -0.62475 -0.62014 -0.59159 -0.57354 -0.55966 -0.53787 -0.51307 -0.50460 -0.48666 -0.47626 -0.46707 -0.45586 -0.45033 -0.44779 -0.43842 -0.43337 -0.42451 -0.41934 -0.40352 -0.39742 -0.39585 -0.38212 -0.36451 -0.35993 -0.35748 -0.34017 -0.32701 -0.31776 -0.31451 -0.30935 -0.29265 -0.28902 -0.28497 -0.27594 -0.27352 -0.26066 -0.25744 -0.25029 -0.24017 -0.23918 -0.22292 -0.21307 -0.10339 -0.07819 -0.04198 -0.03481 0.00865 0.01770 0.02392 0.04707 0.05951 0.06138 0.07289 0.07521 0.08050 0.08331 0.10024 0.11177 0.11704 0.11945 0.13349 0.13587 0.14842 0.14932 0.15201 0.15843 0.15931 0.16505 0.16992 0.18466 0.18813 0.19503 0.20137 0.20510 0.21770 0.21895 0.22941 0.23137 0.24237 0.24763 0.25767 0.26202 0.27230 0.28696 0.28830 0.29795 0.30148 0.31041 0.31370 0.31797 0.32470 0.33615 0.33942 0.34308 0.34607 0.35338 0.35957 0.36674 0.37306 0.38527 0.39209 0.39756 0.40904 0.41838 0.42384 0.44328 0.45352 0.46431 0.47528 0.49258 0.50359 0.51324 0.51856 0.54197 0.55705 0.56838 0.57244 0.59810 0.60511 0.61568 0.62162 0.64724 0.66378 0.67577 0.68372 0.68721 0.69602 0.70618 0.71889 0.73405 0.75023 0.76233 0.77711 0.78174 0.78954 0.80882 0.81619 0.82565 0.84857 0.85782 0.87630 0.87676 0.88862 0.90322 0.93236 0.93924 0.96980 0.97923 0.98802 0.99585 1.01774 1.03306 1.03846 1.04360 1.05762 1.06403 1.07953 1.08733 1.09914 1.11293 1.12165 1.13641 1.15880 1.17448 1.20343 1.22703 1.26006 1.30308 1.33031 1.36564 1.39708 1.43490 1.46632 1.50841 1.63283 1.68002 1.74651 1.77717 1.84704 5.85663 5.88449 5.88881 8.81396 22.30701 22.38416 22.40916 22.46438 22.48570 22.49471 22.52639 22.56271 22.60790 22.62635 22.68346 31.46314 31.48351 31.49771 31.52622 41.47247 41.48644 41.51259 41.53288 41.59086 217.71958 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 Cl O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.030987 -0.250662 -0.457269 -0.437783 -0.450423 -0.212202 -0.171891 -0.026116 -0.113924 0.031688 -0.168301 -0.083709 -0.184543 -0.103571 -0.349499 0.253794 -0.203788 -0.097477 0.177033 -0.307335 -0.502468 0.275542 0.248777 0.263722 0.255532 0.219672 0.218202 0.360212 0.400395 0.279912 0.363733 0.248736 0.244114 0.248909 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O O N N N N C C C C C C C C C C C 0.030987 -0.250662 -0.097057 -0.037388 -0.086689 -0.212202 -0.171891 -0.026116 -0.113924 0.031688 0.107241 0.165067 0.079179 0.151961 0.088375 0.253794 0.076124 -0.097477 0.177033 -0.307335 0.239290 0.00000 -7.54992409e-01 -4.99481902e-01 3.86081572e-03 2.33078815e+02 -2.48973694e+00 1.91054511e+02 4.53177842e+00 -7.48679003e-01 1.01375471e+02 -60.3841 -6.7160 0.0013 0.0014 0.0020 4.3277 6.9239 27.7631 37.0521 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -60.2090 27.5775 36.9334 64.1294 99.7731 104.9591 114.5238 119.5253 130.6413 158.5437 181.8267 189.4100 205.5862 229.8592 233.6309 270.5635 278.7787 302.2357 328.3256 349.4522 371.1643 377.5078 388.0339 439.2749 465.0149 502.2917 515.1617 558.4593 613.3371 629.0467 658.3575 663.0771 677.3898 693.7714 750.2113 760.4253 782.9293 794.2553 806.3077 833.4494 844.1144 872.7397 881.5971 895.1893 934.0698 937.8668 980.1953 991.1838 1008.8391 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