Gaussian 09 GINC-KIMIK2027 CBGUSER 000198302 EM64L-G09RevD.01 5-Nov-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 358.6525609999998 0 1 AuxInfo=1/0/N:13,14,10,11,21,22,19,20,18,15,23,17,16,12,1,9,8,4,5,7,6,3,2/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,22.4,23.1/rA:39ClS1P4OOOON2N2CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s8;s4;s5;s6s8;s10;s11;s12;s7s9;s7;s15s16;s17;s17;s19;s20;s1s21s22;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22420.inp" -scrdir="/scratch/" chk=000198302.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 000198302 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 35 32 31 16 16 16 16 14 14 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 3 0 1 0 0 0 0 2 2 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 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 5 6 7 7 8 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 3 4 5 6 10 11 12 16 17 9 12 16 13 24 25 14 26 27 15 28 29 30 31 32 33 18 34 18 19 20 35 21 36 22 37 23 38 23 39 1.7236 1.8988 1.6382 1.6236 1.7445 1.4675 1.4681 1.3522 1.3721 1.4117 1.3067 1.3746 1.3663 1.5166 1.1077 1.1064 1.5144 1.1106 1.108 1.4159 1.0953 1.0995 1.0992 1.0975 1.0997 1.1 1.3818 1.0895 1.4274 1.4024 1.3979 1.091 1.3953 1.0889 1.3971 1.0913 1.3994 1.0909 1.3986 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 3 3 3 16 9 8 4 4 4 13 13 24 5 5 5 14 14 26 6 6 8 10 10 10 28 28 29 11 11 11 31 31 32 12 12 18 7 7 9 7 7 19 15 15 16 17 17 21 17 17 22 19 19 23 20 20 23 1 1 21 3 3 3 3 3 3 4 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 6 5 6 6 10 11 12 17 12 16 13 24 25 24 25 25 14 26 27 26 27 27 8 15 15 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 9 18 18 19 20 20 16 35 35 21 36 36 22 37 37 23 38 38 23 39 39 21 22 22 116.8213 125.335 113.5123 96.3105 92.5861 106.4571 116.7871 117.887 107.7958 120.5719 120.9009 118.4308 102.5977 109.4758 109.0358 112.1511 112.1975 111.0066 110.1418 99.2345 111.3853 112.4479 113.421 109.3574 111.957 124.6085 123.4332 111.5437 111.0506 111.117 108.3285 108.2732 106.3277 111.0114 112.8698 111.4206 106.7729 107.1827 107.2799 115.9622 120.7566 123.2811 121.7748 114.5295 123.6568 112.7852 123.6619 123.2553 117.6104 122.7054 119.6842 118.1885 120.2694 121.5415 118.0259 121.2853 120.6824 119.004 120.4517 120.5437 119.2035 120.2451 120.5515 118.7939 118.8856 122.3205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 17 17 16 16 12 9 9 8 8 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 8 8 12 12 34 34 7 7 9 9 7 7 20 20 7 7 19 19 17 17 36 36 17 17 37 37 19 19 38 38 20 20 39 39 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 16 16 17 17 9 12 12 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 10 10 11 11 11 12 12 12 13 24 25 14 26 27 8 15 9 18 19 20 16 6 15 7 18 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 18 34 18 34 16 35 16 35 15 35 15 35 21 36 21 36 22 37 22 37 23 38 23 38 23 39 23 39 1 22 1 22 1 21 1 21 44.9452 -179.9872 -73.1107 -3.3153 -132.7257 132.6856 66.6381 -172.5504 -75.1923 -179.9762 -60.7123 60.905 80.6629 -161.1931 -46.0862 8.4228 -171.1775 -9.7679 172.4223 140.1386 -45.9544 0.6873 -179.6767 -0.0709 -178.4854 -0.8793 -179.0344 -58.0899 60.0458 63.589 -175.4666 -57.3308 -62.1529 58.7916 176.9273 156.0512 -84.113 36.6694 46.3889 166.2248 -72.9928 -78.3475 41.4884 162.2708 179.1696 -0.7191 -0.3862 179.7252 0.2059 -179.7789 -179.9085 0.1066 178.1765 -1.8382 0.4135 -179.6012 173.4321 -6.2869 -0.5036 179.7775 -173.1527 7.7637 0.1269 -178.9567 0.4885 -179.7964 -179.7963 -0.0812 0.2522 -179.7455 179.3416 -0.6561 179.7893 -0.1254 0.0745 -179.8402 179.8289 -0.2564 -0.1734 179.7413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 234 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= 16653 NPrTT= 82338 LenC2= 13207 LenP2D= 39237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.61D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00372 0.00540 0.00574 0.00765 0.01161 0.01820 0.01874 0.01989 0.02014 0.02070 0.02087 0.02104 0.02108 0.02113 0.02117 0.02126 0.02130 0.02132 0.02153 0.02193 0.02263 0.02585 0.02882 0.03133 0.04943 0.05307 0.05576 0.05588 0.05655 0.05677 0.05797 0.05818 0.05959 0.11046 0.11805 0.11894 0.13307 0.13559 0.13974 0.15768 0.15814 0.15930 0.15964 0.16000 0.16000 0.16001 0.16004 0.16010 0.16057 0.16098 0.16361 0.16650 0.18438 0.20345 0.21888 0.21990 0.22309 0.22479 0.22537 0.23355 0.24187 0.24316 0.24717 0.25002 0.25035 0.25051 0.25154 0.26499 0.29336 0.30764 0.30962 0.31330 0.32604 0.32832 0.32884 0.32992 0.33681 0.33717 0.33749 0.33859 0.34062 0.34193 0.34582 0.34658 0.34701 0.34742 0.34875 0.34978 0.35490 0.36867 0.38101 0.39336 0.40558 0.41320 0.41881 0.42045 0.43874 0.44764 0.45598 0.45744 0.46403 0.46635 0.47322 0.48273 0.49009 0.49367 0.51157 0.60727 0.61798 0.84484 RFO step: Lambda=-2.18992490D-07. 1 2 3 0.00213414 0.00000321 0.00000000 0.00000166 0.00000010 0.00000010 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 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 3.44707 3.89231 3.23648 3.22487 3.43513 2.82830 2.84265 2.60725 2.62125 2.69156 2.60164 2.56555 2.56681 2.88145 2.09206 2.08958 2.88640 2.08330 2.08651 2.69390 2.08958 2.08416 2.08400 2.09120 2.08508 2.08518 2.63141 2.06323 2.69984 2.67359 2.67332 2.06390 2.66149 2.06660 2.67327 2.05970 2.66457 2.06598 2.65712 2.06693 2.07249 2.12762 2.00073 1.67983 1.65205 1.85145 2.06567 2.08847 2.07970 2.22291 2.09140 2.06766 1.84548 1.90007 1.89227 1.95814 1.95516 1.90998 1.92520 1.78817 1.90072 1.96046 1.97641 1.90293 2.05280 2.07425 2.15604 1.91401 1.93200 1.93240 1.89423 1.89577 1.89459 1.90898 1.93790 1.93475 1.88935 1.89015 1.90154 2.03935 2.10089 2.14294 2.12596 1.99892 2.15830 1.96051 2.20696 2.11570 2.05359 2.14070 2.08889 2.09228 2.08095 2.10996 2.07062 2.09615 2.11642 2.07322 2.10409 2.10588 2.09148 2.08993 2.10178 2.07687 2.08323 2.12308 0.80748 3.10766 -1.31209 -0.43826 -2.70097 1.89462 1.12327 -2.98486 -1.27654 -2.98254 -0.87537 1.20110 1.61873 -2.57405 -0.56032 0.22910 -2.92646 -0.02227 3.12331 3.12434 -0.02365 -0.00557 3.13276 0.00585 -3.13653 0.00070 -3.12986 -1.04031 1.06162 1.08439 -3.10925 -1.00731 -1.07193 1.01762 3.11956 3.03599 -1.16324 0.95299 1.05307 3.13703 -1.02992 -1.11207 0.97189 3.08812 -3.12768 0.01349 -0.00094 3.14024 -0.00381 -3.14153 3.13821 0.00048 -3.14159 -0.00375 0.00407 -3.14127 3.13623 -0.00446 0.00066 -3.14004 -3.13432 0.00913 0.00036 -3.13938 -0.00083 3.14146 3.13985 -0.00105 -0.00118 3.14032 3.13853 -0.00315 3.14143 -0.00001 -0.00086 3.14089 -3.14040 0.00103 0.00128 -3.14047 -0.00004 -0.00007 -0.00001 -0.00002 0.00008 -0.00008 -0.00005 -0.00001 -0.00008 -0.00008 -0.00002 0.00003 0.00006 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00012 -0.00009 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00006 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00006 0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 0.00004 0.00002 -0.00005 0.00003 -0.00004 0.00005 -0.00001 0.00005 0.00000 -0.00004 0.00010 -0.00013 0.00003 0.00001 0.00009 -0.00010 0.00064 0.00102 0.00078 0.00152 0.00134 0.00133 0.00109 0.00109 0.00101 0.00336 0.00334 0.00335 -0.00166 -0.00181 -0.00199 -0.00087 -0.00137 -0.00032 0.00043 0.00136 0.00166 0.00013 -0.00028 0.00024 0.00040 -0.00041 0.00032 0.00028 0.00033 0.00016 0.00012 0.00017 0.00011 0.00007 0.00012 0.00131 0.00092 0.00110 0.00169 0.00130 0.00148 0.00172 0.00134 0.00151 0.00021 0.00003 -0.00031 -0.00049 0.00003 -0.00020 0.00022 -0.00001 -0.00044 -0.00021 0.00033 0.00055 0.00020 0.00026 -0.00008 -0.00002 -0.00026 -0.00035 0.00007 -0.00002 0.00006 0.00007 0.00000 0.00001 -0.00003 -0.00004 0.00006 0.00005 -0.00012 -0.00003 -0.00013 -0.00004 0.00011 0.00002 0.00012 0.00002 3.44688 3.89197 3.23652 3.22483 3.43535 2.82808 2.84252 2.60728 2.62104 2.69142 2.60166 2.56564 2.56701 2.88144 2.09212 2.08956 2.88645 2.08329 2.08655 2.69383 2.08957 2.08415 2.08398 2.09119 2.08510 2.08514 2.63144 2.06322 2.69973 2.67366 2.67330 2.06391 2.66136 2.06661 2.67327 2.05969 2.66466 2.06599 2.65707 2.06695 2.07251 2.12794 2.00058 1.67976 1.65212 1.85122 2.06595 2.08847 2.08023 2.22297 2.09138 2.06766 1.84547 1.90025 1.89205 1.95804 1.95527 1.91001 1.92560 1.78770 1.90081 1.96040 1.97642 1.90294 2.05298 2.07406 2.15604 1.91391 1.93206 1.93239 1.89423 1.89582 1.89460 1.90879 1.93783 1.93495 1.88917 1.89032 1.90161 2.03938 2.10102 2.14278 2.12584 1.99908 2.15826 1.96041 2.20708 2.11568 2.05362 2.14062 2.08893 2.09229 2.08090 2.10999 2.07058 2.09620 2.11641 2.07326 2.10409 2.10583 2.09158 2.08980 2.10181 2.07688 2.08332 2.12298 0.80812 3.10868 -1.31131 -0.43674 -2.69963 1.89595 1.12436 -2.98378 -1.27553 -2.97917 -0.87203 1.20445 1.61707 -2.57586 -0.56231 0.22823 -2.92783 -0.02259 3.12373 3.12570 -0.02199 -0.00544 3.13248 0.00608 -3.13613 0.00029 -3.12954 -1.04003 1.06195 1.08455 -3.10913 -1.00715 -1.07182 1.01769 3.11967 3.03730 -1.16232 0.95409 1.05476 3.13833 -1.02845 -1.11035 0.97322 3.08963 -3.12747 0.01352 -0.00125 3.13974 -0.00377 3.14145 3.13843 0.00047 3.14116 -0.00396 0.00440 -3.14072 3.13643 -0.00419 0.00057 -3.14005 -3.13457 0.00878 0.00043 -3.13940 -0.00076 3.14154 3.13985 -0.00104 -0.00122 3.14028 3.13859 -0.00310 3.14130 -0.00004 -0.00100 3.14085 -3.14029 0.00104 0.00140 -3.14045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000024 0.009433 0.002134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.169440e-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 5 6 7 7 8 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 3 4 5 6 10 11 12 16 17 9 12 16 13 24 25 14 26 27 15 28 29 30 31 32 33 18 34 18 19 20 35 21 36 22 37 23 38 23 39 1.8241 2.0597 1.7127 1.7065 1.8178 1.4967 1.5043 1.3797 1.3871 1.4243 1.3767 1.3576 1.3583 1.5248 1.1071 1.1058 1.5274 1.1024 1.1041 1.4256 1.1058 1.1029 1.1028 1.1066 1.1034 1.1034 1.3925 1.0918 1.4287 1.4148 1.4147 1.0922 1.4084 1.0936 1.4146 1.0899 1.41 1.0933 1.4061 1.0938 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 3 3 3 16 9 8 4 4 4 13 13 24 5 5 5 14 14 26 6 6 8 10 10 10 28 28 29 11 11 11 31 31 32 12 12 18 7 7 9 7 7 19 15 15 16 17 17 21 17 17 22 19 19 23 20 20 23 1 1 21 3 3 3 3 3 3 4 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 6 5 6 6 10 11 12 17 12 16 13 24 25 24 25 25 14 26 27 26 27 27 8 15 15 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 9 18 18 19 20 20 16 35 35 21 36 36 22 37 37 23 38 38 23 39 39 21 22 22 118.7449 121.9036 114.6336 96.2471 94.6556 106.0804 118.3541 119.6608 119.1581 127.3633 119.8285 118.4684 105.7381 108.8661 108.4194 112.1932 112.0221 109.434 110.3061 102.4547 108.9035 112.3261 113.2402 109.0301 117.6168 118.846 123.532 109.6647 110.6955 110.7184 108.5316 108.6196 108.552 109.3763 111.0334 110.8529 108.2516 108.2976 108.9503 116.846 120.3724 122.7816 121.8085 114.5295 123.6615 112.3289 126.4494 121.2207 117.6623 122.6528 119.6845 119.8786 119.2298 120.8916 118.6376 120.1004 121.2619 118.7865 120.5557 120.6578 119.8331 119.7441 120.4229 118.9961 119.3603 121.6436 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 17 17 16 16 12 9 9 8 8 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 8 8 12 12 34 34 7 7 9 9 7 7 20 20 7 7 19 19 17 17 36 36 17 17 37 37 19 19 38 38 20 20 39 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 16 16 17 17 9 12 12 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 10 10 11 11 11 12 12 12 13 24 25 14 26 27 8 15 9 18 19 20 16 6 15 7 18 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 18 34 18 34 16 35 16 35 15 35 15 35 21 36 21 36 22 37 22 37 23 38 23 38 23 39 23 39 1 22 1 22 1 21 1 46.265 178.056 -75.1772 -25.1102 -154.7542 108.5538 64.3585 -171.0201 -73.1401 -170.8869 -50.1551 68.818 92.7465 -147.4821 -32.1038 13.1264 -167.674 -1.276 178.9523 179.0116 -1.3548 -0.3192 179.4938 0.335 -179.7102 0.0403 -179.3277 -59.6055 60.8266 62.1308 -178.147 -57.7149 -61.4169 58.3052 178.7374 173.9494 -66.6488 54.6026 60.3367 179.7385 -59.0101 -63.7168 55.6849 176.9363 -179.2031 0.7731 -0.054 179.9223 -0.2182 180.0033 179.8062 0.0277 180.0001 -0.2146 0.2331 -179.9815 179.6929 -0.2555 0.0375 -179.9108 -179.5831 0.5231 0.0206 -179.8733 -0.0473 179.9925 179.9002 -0.06 -0.0679 179.9268 179.8247 -0.1806 179.9904 -0.0004 -0.0494 179.9597 -179.9319 0.059 0.0734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.6525609999998 AuxInfo=1/0/N:13,14,10,11,21,22,19,20,18,15,23,17,16,12,1,9,8,4,5,7,6,3,2/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,22.4,23.1/rA:39ClS1P4OOOON2N2CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s8;s4;s5;s6s8;s10;s11;s12;s7s9;s7;s15s16;s17;s17;s19;s20;s1s21s22;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.163651 0.000000 9.730680 1.898836 0.000000 11.339598 3.016037 1.638215 0.000000 9.395090 3.131764 1.623638 2.429954 0.000000 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5.815302 5.154683 6.256587 5.673511 3.661314 2.368694 2.806533 2.457117 6.729274 5.993898 2.400849 8.046937 7.422786 1.392480 1.428693 3.742319 0.000000 4.104083 8.756955 8.639817 10.136250 8.641930 7.749342 2.358283 5.716340 4.351035 10.880371 8.126808 6.378291 12.271648 9.339595 5.996582 3.697792 1.414802 4.690012 0.000000 4.118317 6.948934 6.948784 8.564775 6.770392 6.501371 2.534581 4.194569 2.900095 9.472495 6.001128 5.259035 10.855278 7.067858 5.449655 3.106881 1.414661 4.513172 2.465318 0.000000 2.794491 9.617703 9.620493 11.180596 9.505115 8.899369 3.675263 6.737752 5.362700 11.991610 8.805301 7.551862 13.389126 9.895733 7.304285 4.937459 2.443470 6.039264 1.408401 2.849708 0.000000 2.796348 8.010975 8.140860 9.783977 7.847502 7.840813 3.786269 5.508538 4.271028 10.736036 6.896917 6.636614 12.110200 7.793113 6.864263 4.510899 2.433250 5.903048 2.826170 1.414636 2.458775 0.000000 1.824111 9.267660 9.380301 11.002591 9.134641 8.918582 4.208725 6.629340 5.308391 11.906339 8.245499 7.641239 13.295527 9.184913 7.655944 5.242807 2.792215 6.528986 2.425775 2.440764 1.410032 1.406087 0.000000 13.478588 3.115132 2.909331 2.130064 4.317748 3.656307 8.780367 5.495162 6.799700 1.107068 5.464350 4.877704 2.196785 5.734850 5.756485 7.430461 9.662129 7.022962 10.982549 9.495597 12.045226 10.712312 11.903172 0.000000 13.347289 4.007551 3.049951 2.123335 4.391355 2.858772 8.119084 5.113231 6.386434 1.105758 5.746562 4.131076 2.193656 6.416573 4.702451 6.759098 9.185102 6.071104 10.436370 9.249307 11.620802 10.572699 11.661996 1.806351 0.000000 9.319231 4.666865 3.569336 4.587358 2.047798 4.323459 6.440911 3.561104 4.262321 6.032711 1.102435 4.355634 6.893099 2.197205 5.612259 5.454431 6.627668 6.082331 7.965009 5.902154 8.605707 6.746320 8.049987 6.319147 6.384774 0.000000 8.688329 3.254882 2.826814 4.330697 2.134970 3.689720 5.642690 2.545472 3.291307 5.559754 1.104132 3.562750 6.708392 2.209758 4.902410 4.611490 5.831880 5.329452 7.232892 5.069570 7.904896 5.993516 7.349168 5.584702 5.851900 1.796738 0.000000 15.683487 5.622217 4.888473 3.385623 5.914708 5.249090 10.631846 7.453703 8.785008 2.163904 7.285159 6.591576 1.105760 7.540294 7.222308 9.260459 11.654446 8.600389 12.935858 11.616665 14.087969 12.893177 14.048497 2.548856 2.541028 7.940142 7.641548 0.000000 15.035908 5.666195 4.329784 2.649626 4.944491 4.585536 10.002480 6.786938 8.126273 2.174853 6.407284 5.944590 1.102888 6.807790 6.624880 8.625881 11.012822 8.000814 12.299573 10.968727 13.445386 12.245725 13.400836 3.109799 2.535548 6.862718 6.918499 1.792837 0.000000 15.158309 5.083640 4.238463 2.660285 4.887842 5.120622 10.546671 7.082307 8.457803 2.175078 6.166015 6.485672 1.102804 6.183784 7.407259 9.161805 11.415899 8.742698 12.767735 11.181672 13.816564 12.372034 13.615816 2.535471 3.107380 6.811027 6.703567 1.793760 1.790667 0.000000 9.775357 4.670679 4.536989 5.555388 3.442257 5.909676 7.982378 5.115246 5.744828 6.840394 2.163138 6.062364 7.649900 1.106616 7.435681 7.089952 7.903216 7.886079 9.234134 6.862454 9.638862 7.402798 8.797424 6.764576 7.463738 2.535278 2.571211 8.635016 7.911930 7.270586 0.000000 10.685963 3.218020 3.359862 4.255491 2.807036 5.023965 8.092967 4.790886 5.722530 5.360917 2.181793 5.468780 6.193555 1.103379 6.890093 7.014708 8.257076 7.574242 9.650416 7.385859 10.232792 8.137301 9.535351 5.137010 6.077860 3.112409 2.545049 7.104094 6.625616 5.790255 1.790773 0.000000 11.235787 4.617538 3.967442 4.465354 2.707915 5.471308 8.668026 5.387281 6.328396 5.798479 2.179556 5.991339 6.337347 1.103429 7.387456 7.588991 8.846152 8.105381 10.221146 7.996952 10.800823 8.731238 10.109241 5.879591 6.542808 2.547800 3.119623 7.368989 6.510521 5.858755 1.791332 1.796041 0.000000 10.476412 5.437387 4.450674 5.016241 5.304247 2.656677 4.549527 3.426311 3.920626 5.176893 6.143205 2.190473 6.355613 7.495312 1.091813 3.431186 5.894900 2.185722 6.874966 6.509584 8.223444 7.922729 8.661691 5.633877 4.324984 6.363692 5.747493 6.785804 6.239449 7.203108 8.219707 7.535042 7.984314 0.000000 8.560119 6.808733 6.172833 7.173761 6.724674 4.588098 2.564618 3.897195 3.425719 7.535457 7.072863 3.419930 8.812646 8.511132 2.184706 2.186198 3.984080 1.092168 4.633577 5.014520 6.036804 6.333027 6.745311 7.851640 6.778598 7.118320 6.412585 9.291705 8.724431 9.578113 8.963068 8.664845 9.182660 2.572906 0.000000 4.976325 9.241524 9.041660 10.451856 9.145714 7.961925 2.516297 6.130751 4.824396 11.105097 8.783303 6.583486 12.481147 10.070023 5.968293 3.897111 2.169949 4.590607 1.093597 3.446313 2.181994 3.919548 3.426925 11.252581 10.562166 8.622927 7.914896 13.091468 12.468085 13.058030 10.051235 10.365620 10.921772 6.723519 4.281118 0.000000 4.984816 5.967912 5.962775 7.600275 5.748082 5.683231 2.814813 3.342809 2.203660 8.554567 4.940327 4.537847 9.922288 5.992954 4.978615 2.866537 2.176195 4.284678 3.449039 1.089945 3.939556 2.188490 3.436535 8.562381 8.409951 4.909835 3.988648 10.711571 10.063679 10.196764 5.823532 6.298822 6.934931 6.067650 4.994996 4.338013 0.000000 2.925994 10.667953 10.672185 12.214631 10.571922 9.886714 4.536387 7.772687 6.395987 12.997546 9.888418 8.524850 14.395845 10.983215 8.174238 5.864099 3.438697 6.858178 2.178161 3.942953 1.093269 3.447741 2.180716 13.059203 12.587195 9.665543 8.995438 15.075098 14.435623 14.851184 10.712992 11.325061 11.882022 9.039972 6.721074 2.525665 5.032819 0.000000 2.926642 7.984638 8.213683 9.872778 7.806417 8.151910 4.696878 5.815918 4.725932 10.887154 6.694951 7.053043 12.232532 7.408945 7.471945 5.223422 3.427303 6.647403 3.919916 2.175508 3.447213 1.093772 2.175080 10.814610 10.833274 6.555537 5.828318 13.050671 12.407700 12.398541 6.885425 7.760036 8.350786 8.554345 7.189032 5.013318 2.522980 4.347413 0.000000 0.4324680 0.0726270 0.0654468 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= 262 262 262 262 262 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 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 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= 16653 NPrTT= 82338 LenC2= 12693 LenP2D= 37469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.22D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 259 259 259 259 259 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2150.82727972294 -2150.88093639820 -0.053656675263 -2151.20639874588 -0.325462347672 -2151.17979529876 0.026603447120 -2151.29221535803 -0.112420059272 -2151.30785362425 -0.015638266224 -2151.30959514118 -0.001741516933 -2151.30982834560 -0.000233204419 -2151.30984984875 -0.000021503149 -2151.30987210399 -0.000022255237 -2151.30987166190 0.000000442093 -2151.30987260144 -0.000000939548 -2151.30987315530 -0.000000553853 -2151.30987319182 -0.000000036520 -2151.30987319715 -0.000000005332 -2151.30987319769 -0.000000000541 -2151.30987319777 -0.000000000075 -2151.30987319778 -0.000000000011 -2151.30987320 18 2.145158177651e+03 -9.838624766844e+03 3.159924105754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.37383748e-02 1.13298778e+00 3.08130348e-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 17 16 15 8 8 8 8 7 7 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 -0.031536355 -0.033672819 -0.009617209 -0.018236620 -0.024678600 -0.086657600 0.012519300 0.010098047 0.023308837 0.033647603 -0.003654376 0.006207628 -0.004140541 -0.017049035 0.029265871 0.001843158 0.022204859 0.009092873 0.001131435 0.000499187 -0.000768752 0.032460237 0.018563178 0.007863007 -0.049901582 0.001152138 -0.000099892 0.013218655 0.000806053 0.002707672 -0.010344993 -0.005659974 0.020207853 -0.020292210 0.010677963 0.003934993 0.007945717 0.001247297 0.001336682 0.004699381 -0.009917546 -0.005902227 0.016840006 -0.004393960 -0.000307481 0.013238696 0.011761883 0.000894493 -0.005212521 0.006906600 0.008111805 -0.013548722 -0.004072093 -0.000578987 0.000744725 0.000078318 -0.001223762 0.007209824 0.002143129 -0.004651673 -0.006231188 -0.000618221 0.005789860 0.002715801 -0.003241161 -0.005281389 0.015459615 0.017020157 0.005233298 -0.001074766 0.002389714 0.000210448 0.000483479 -0.000310172 -0.002620226 -0.002791176 -0.005378739 -0.006458665 0.002847742 0.001923156 0.000769858 0.004100338 0.003520540 -0.004296695 -0.001697879 0.003062636 0.001669940 -0.000700052 -0.003445499 -0.002228962 -0.004140608 -0.004113176 0.002065771 -0.000247248 0.002822676 -0.002885259 0.001185593 0.001347219 0.003697749 0.000886168 0.001405847 0.000165735 -0.000903735 0.000199595 0.000089995 0.000395998 0.002354673 0.001351924 -0.000312584 0.000099327 0.000045754 -0.001901011 -0.000982898 0.000604150 -0.000359682 -0.001095919 -0.001047419 0.086657600 0.013661674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2151.36033004676 -2151.36035770842 -0.000027661660 -2151.36035374836 0.000003960060 -2151.36052661178 -0.000172863415 -2151.36052697667 -0.000000364890 -2151.36052676295 0.000000213716 -2151.36052734473 -0.000000581780 -2151.36052737556 -0.000000030829 -2151.36052737828 -0.000000002717 -2151.36052737854 -0.000000000265 -2151.36052737846 0.000000000081 -2151.36052737853 -0.000000000071 -2151.36052738 12 2.143458827676e+03 -9.594043587333e+03 3.038641275108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PZ 6PX 6PY 6PZ 7 O 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97457 1.01044 1.08771 0.92853 1.79015 1.79522 1.80217 0.22827 0.22790 0.22791 0.76327 0.82738 0.91003 0.72221 0.81898 0.97460 0.74114 1.22721 0.97906 1.00870 1.08555 0.91743 1.80458 1.80415 1.78416 0.21088 0.21088 0.21400 0.76341 0.75893 0.50629 0.90903 0.88950 0.40048 0.74236 1.22714 0.95644 1.02427 1.03468 0.47044 1.82787 1.82660 1.83093 0.16629 0.16662 0.16298 0.52415 0.50874 0.59984 0.37124 0.36509 0.29923 1.13248 0.85930 0.94522 0.96237 1.01608 1.18246 1.18749 0.32835 0.41487 0.44316 1.13248 0.85931 0.94640 0.95325 1.18917 1.06807 1.12730 0.43224 0.32665 0.42641 1.13244 0.85926 0.94628 0.93730 1.02843 1.13272 1.24270 0.27280 0.43343 0.47633 1.13223 0.85946 0.93888 0.89309 0.99533 1.19437 1.27277 0.15839 0.38528 0.46373 1.15993 0.83003 0.90100 0.78842 0.87086 1.10203 0.88739 0.05360 0.24467 0.30056 1.15993 0.83002 0.90037 0.80061 0.89151 1.08854 0.87965 0.07478 0.23155 0.30064 1.17447 0.81424 0.75115 0.60397 0.84320 0.82879 0.89302 0.05518 0.11580 0.13411 1.17448 0.81421 0.75450 0.60675 0.81679 0.76762 0.97677 0.10145 0.03513 0.19367 1.17440 0.81414 0.78719 0.23328 0.79165 0.92000 0.82063 -0.04243 0.04185 0.18534 1.17422 0.81437 0.72769 0.67625 0.86032 0.93371 0.92459 0.11590 0.22055 0.20592 1.17423 0.81440 0.72776 0.67485 0.91426 0.87641 0.92949 0.19216 0.13231 0.21141 1.17438 0.81415 0.75967 0.50533 0.93427 0.92056 0.76308 0.04135 0.11859 0.21876 1.17439 0.81416 0.78341 0.26389 0.78155 0.91725 0.83555 -0.01408 0.03206 0.18967 1.17446 0.81404 0.77366 0.32044 0.82668 0.86112 0.83974 -0.09575 -0.04443 0.19708 1.17438 0.81413 0.76010 0.51788 0.92946 0.93008 0.75648 0.02328 0.14957 0.21874 1.17436 0.81410 0.75202 0.55414 0.89859 0.94107 0.78409 0.04446 0.18729 0.23932 1.17436 0.81408 0.75534 0.53651 0.97484 0.88323 0.76910 0.12757 0.00662 0.22773 1.17438 0.81412 0.75457 0.51301 0.94868 0.89092 0.77689 0.15534 -0.06351 0.21645 1.17438 0.81407 0.75257 0.54049 0.89484 0.94450 0.77633 -0.08757 0.16722 0.22848 1.17450 0.81401 0.75014 0.64631 0.83034 0.86962 0.83563 -0.02936 -0.01535 0.23994 0.51156 0.26072 0.51424 0.25759 0.51453 0.25320 0.50772 0.23158 0.50643 0.28416 0.50809 0.25558 0.50803 0.25586 0.50613 0.28110 0.50689 0.25132 0.50825 0.26036 0.50800 0.21870 0.50818 0.21587 0.51083 0.22731 0.50257 0.16719 0.51119 0.22929 0.51080 0.23288 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 Cl S P O O O O N N 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 -0.057178 -0.215397 0.895120 -0.471773 -0.461276 -0.461685 -0.293541 -0.138515 -0.157607 -0.213926 -0.241371 0.273957 -0.653522 -0.647266 -0.250148 0.222167 0.332958 -0.274087 -0.389425 -0.269379 -0.180845 -0.205331 -0.115782 0.227720 0.228170 0.232273 0.260705 0.209414 0.236328 0.236107 0.212770 0.241794 0.231392 0.273295 0.275950 0.261856 0.330244 0.259511 0.256321 0.00000 4.92382862e-01 1.41288320e+00 4.52393891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2515 3.5912 1.1499 3.9731 -156.7158 -136.6386 -165.3170 -1.7805 -4.3755 0.8657 -3.8253 16.2519 -12.4265 -1.7805 -4.3755 0.8657 111.3075 109.4987 15.3479 2.6373 161.1911 -8.9036 -31.1694 37.4675 17.9219 -9.9930 -16386.4990 -2471.8300 -732.3802 -569.0744 -158.9005 -428.6617 -119.5752 150.3537 -153.2611 -3222.9784 -3093.8927 -581.6689 -50.4886 55.4619 -114.5540 0 -2151.3605274 7.053E-9 3.471E-5 -2.8440534,12.082866,-9.2388126,-1.3237542,-3.2530869,0.6436617 C01 [X(C14H16Cl1N2O4P1S1)] 0.4923829 1.4128832 0.4523939 @ 0.000023306 0.000028987 0.000006987 0.000006234 0.000041338 0.000062766 0.000075469 -0.000155917 -0.000119636 0.000021983 0.000066483 -0.000011404 -0.000059961 0.000031256 0.000056827 -0.000068148 0.000060632 -0.000019877 0.000017454 -0.000067046 0.000027998 -0.000050514 -0.000011991 0.000000167 0.000012763 -0.000070699 -0.000002821 -0.000044668 -0.000046139 0.000043093 0.000044965 0.000008297 -0.000066562 0.000021006 0.000029232 0.000019081 0.000011571 -0.000028311 -0.000003323 0.000009944 -0.000018256 0.000001480 0.000046249 -0.000028369 0.000013904 -0.000058172 0.000123013 -0.000013958 0.000049224 0.000021286 -0.000023234 -0.000037928 -0.000037415 0.000002638 -0.000034926 -0.000015536 0.000004841 0.000002434 0.000023307 0.000031919 0.000016919 0.000033472 0.000009231 -0.000026304 0.000010217 -0.000000154 0.000013460 -0.000030063 -0.000010823 0.000006383 0.000008028 -0.000019956 -0.000005103 -0.000007616 0.000015788 0.000029720 0.000010021 0.000012071 -0.000014110 0.000003517 -0.000003481 -0.000012183 -0.000000428 0.000006074 0.000004242 -0.000005862 -0.000001891 -0.000002210 0.000004306 -0.000002455 -0.000007621 0.000015827 -0.000013426 -0.000006699 -0.000006476 -0.000005759 -0.000005060 -0.000004152 -0.000013163 -0.000012713 0.000002622 0.000009767 0.000014129 0.000008071 0.000013420 0.000003213 0.000002331 0.000006029 0.000005925 -0.000002988 -0.000010841 0.000001681 0.000001796 0.000001238 0.000008045 0.000003226 -0.000002556 358.6525609999998 AuxInfo=1/0/N:13,14,10,11,21,22,19,20,18,15,23,17,16,12,1,9,8,4,5,7,6,3,2/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,22.4,23.1/rA:39ClS1P4OOOON2N2CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s8;s4;s5;s6s8;s10;s11;s12;s7s9;s7;s15s16;s17;s17;s19;s20;s1s21s22;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000198302 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H16ClN2O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.6525609999998 0 1 AuxInfo=1/0/N:13,14,10,11,21,22,19,20,18,15,23,17,16,12,1,9,8,4,5,7,6,3,2/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,22.4,23.1/rA:39ClS1P4OOOON2N2CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s8;s4;s5;s6s8;s10;s11;s12;s7s9;s7;s15s16;s17;s17;s19;s20;s1s21s22;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2248.inp" -scrdir="/scratch/" chk=000198302-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 000198302 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 35 32 31 16 16 16 16 14 14 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 3 0 1 0 0 0 0 2 2 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 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| 0.000588 0.000105 0.115811 0.027517 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.892203e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2260.5829256080 286 652 286 97 97 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 0 358.6525609999998 AuxInfo=1/0/N:13,14,10,11,21,22,19,20,18,15,23,17,16,12,1,9,8,4,5,7,6,3,2/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,22.4,23.1/rA:39ClS1P4OOOON2N2CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s8;s4;s5;s6s8;s10;s11;s12;s7s9;s7;s15s16;s17;s17;s19;s20;s1s21s22;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.708503 0.000000 10.930964 2.059722 0.000000 12.577151 3.250946 1.712673 0.000000 10.584173 3.296964 1.706530 2.545895 0.000000 10.614371 3.266197 1.817792 2.596730 2.816931 0.000000 6.031661 6.854026 6.534019 7.937392 6.712584 5.464918 0.000000 8.291965 3.615115 2.937161 4.443967 3.185392 2.341649 3.639527 0.000000 7.017975 4.697497 4.296244 5.820168 4.397126 3.610277 2.398997 1.376731 0.000000 13.526872 3.655517 2.758259 1.496669 3.985779 3.225911 8.614926 5.325927 6.667944 0.000000 9.547747 3.626955 2.777724 3.948205 1.504264 3.865387 6.493827 3.264541 4.154813 5.323415 0.000000 9.375535 3.770592 2.766193 3.916680 3.431039 1.379695 4.085399 1.357633 2.366000 4.567294 4.039240 0.000000 14.906246 5.008525 4.026415 2.408948 4.889871 4.534276 9.991387 6.682789 8.041270 1.524797 6.277599 5.909529 0.000000 10.319405 3.925281 3.569642 4.468888 2.488079 5.050238 7.840810 4.636694 5.496486 5.764467 1.527418 5.395981 6.546996 0.000000 9.460347 4.973247 4.083270 4.991407 4.790390 2.415279 3.640630 2.452260 2.829921 5.390475 5.411622 1.425552 6.677129 6.805019 0.000000 7.050853 5.647238 5.187566 6.557167 5.457450 4.078711 1.387104 2.350134 1.358298 7.236241 5.413130 2.699548 8.606601 6.803020 2.413998 0.000000 4.616325 7.396851 7.256452 8.780641 7.249916 6.459004 1.424311 4.342280 2.967598 9.568160 6.737315 5.108517 10.959573 7.959949 4.921821 2.520050 0.000000 8.351448 5.815302 5.154683 6.256587 5.673511 3.661313 2.368695 2.806533 2.457117 6.729274 5.993898 2.400849 8.046937 7.422786 1.392480 1.428694 3.742319 0.000000 4.104083 8.756955 8.639817 10.136250 8.641931 7.749342 2.358284 5.716340 4.351036 10.880371 8.126808 6.378291 12.271648 9.339596 5.996582 3.697793 1.414802 4.690012 0.000000 4.118317 6.948934 6.948784 8.564775 6.770392 6.501372 2.534581 4.194569 2.900095 9.472495 6.001128 5.259035 10.855278 7.067859 5.449655 3.106880 1.414660 4.513172 2.465318 0.000000 2.794490 9.617704 9.620494 11.180597 9.505115 8.899370 3.675264 6.737753 5.362701 11.991610 8.805301 7.551863 13.389126 9.895734 7.304286 4.937460 2.443471 6.039264 1.408401 2.849709 0.000000 2.796349 8.010975 8.140860 9.783976 7.847502 7.840813 3.786269 5.508538 4.271028 10.736036 6.896917 6.636614 12.110199 7.793113 6.864263 4.510899 2.433250 5.903049 2.826171 1.414636 2.458776 0.000000 1.824111 9.267660 9.380301 11.002590 9.134641 8.918582 4.208725 6.629340 5.308391 11.906339 8.245499 7.641238 13.295527 9.184913 7.655944 5.242807 2.792215 6.528986 2.425774 2.440764 1.410032 1.406088 0.000000 13.478588 3.115132 2.909331 2.130064 4.317748 3.656307 8.780367 5.495161 6.799699 1.107069 5.464350 4.877704 2.196785 5.734850 5.756485 7.430461 9.662128 7.022962 10.982549 9.495597 12.045226 10.712312 11.903172 0.000000 13.347289 4.007551 3.049952 2.123335 4.391355 2.858772 8.119084 5.113231 6.386434 1.105758 5.746563 4.131076 2.193656 6.416573 4.702451 6.759098 9.185102 6.071104 10.436371 9.249307 11.620803 10.572699 11.661996 1.806351 0.000000 9.319231 4.666865 3.569336 4.587358 2.047797 4.323459 6.440911 3.561104 4.262321 6.032711 1.102435 4.355633 6.893099 2.197205 5.612258 5.454430 6.627667 6.082331 7.965009 5.902154 8.605707 6.746320 8.049987 6.319147 6.384774 0.000000 8.688329 3.254883 2.826814 4.330697 2.134970 3.689720 5.642690 2.545472 3.291307 5.559754 1.104132 3.562750 6.708392 2.209758 4.902410 4.611490 5.831880 5.329453 7.232893 5.069571 7.904896 5.993515 7.349168 5.584702 5.851901 1.796737 0.000000 15.683486 5.622217 4.888473 3.385623 5.914708 5.249090 10.631845 7.453703 8.785007 2.163904 7.285159 6.591576 1.105760 7.540293 7.222308 9.260459 11.654446 8.600388 12.935858 11.616665 14.087969 12.893176 14.048496 2.548856 2.541028 7.940142 7.641548 0.000000 15.035908 5.666195 4.329784 2.649626 4.944491 4.585536 10.002480 6.786938 8.126273 2.174853 6.407284 5.944590 1.102888 6.807790 6.624881 8.625881 11.012822 8.000814 12.299574 10.968727 13.445386 12.245725 13.400836 3.109799 2.535548 6.862718 6.918499 1.792837 0.000000 15.158309 5.083639 4.238463 2.660284 4.887842 5.120622 10.546671 7.082306 8.457802 2.175077 6.166015 6.485671 1.102804 6.183783 7.407258 9.161805 11.415898 8.742697 12.767735 11.181672 13.816564 12.372034 13.615815 2.535470 3.107380 6.811027 6.703567 1.793760 1.790667 0.000000 9.775357 4.670679 4.536989 5.555388 3.442257 5.909676 7.982378 5.115245 5.744827 6.840394 2.163137 6.062364 7.649899 1.106616 7.435681 7.089952 7.903215 7.886079 9.234134 6.862454 9.638863 7.402798 8.797425 6.764575 7.463738 2.535278 2.571211 8.635016 7.911930 7.270585 0.000000 10.685963 3.218020 3.359862 4.255491 2.807036 5.023965 8.092967 4.790886 5.722529 5.360917 2.181792 5.468780 6.193555 1.103379 6.890093 7.014707 8.257075 7.574241 9.650416 7.385859 10.232793 8.137300 9.535351 5.137009 6.077860 3.112409 2.545048 7.104094 6.625616 5.790255 1.790772 0.000000 11.235787 4.617538 3.967441 4.465354 2.707915 5.471307 8.668026 5.387281 6.328395 5.798478 2.179556 5.991339 6.337346 1.103429 7.387455 7.588991 8.846151 8.105381 10.221147 7.996952 10.800823 8.731238 10.109241 5.879591 6.542808 2.547801 3.119622 7.368989 6.510520 5.858754 1.791332 1.796041 0.000000 10.476412 5.437388 4.450674 5.016241 5.304247 2.656677 4.549527 3.426311 3.920626 5.176893 6.143206 2.190474 6.355613 7.495312 1.091813 3.431186 5.894900 2.185722 6.874966 6.509583 8.223444 7.922729 8.661690 5.633877 4.324985 6.363692 5.747494 6.785804 6.239450 7.203108 8.219707 7.535041 7.984314 0.000000 8.560119 6.808732 6.172832 7.173761 6.724674 4.588098 2.564618 3.897195 3.425720 7.535457 7.072862 3.419930 8.812646 8.511132 2.184706 2.186198 3.984080 1.092167 4.633577 5.014519 6.036804 6.333026 6.745310 7.851640 6.778597 7.118320 6.412585 9.291705 8.724431 9.578113 8.963068 8.664845 9.182660 2.572906 0.000000 4.976325 9.241524 9.041661 10.451856 9.145715 7.961926 2.516298 6.130751 4.824397 11.105097 8.783303 6.583486 12.481147 10.070024 5.968293 3.897112 2.169950 4.590608 1.093598 3.446313 2.181995 3.919549 3.426926 11.252581 10.562166 8.622928 7.914897 13.091468 12.468086 13.058030 10.051236 10.365621 10.921772 6.723519 4.281118 0.000000 4.984817 5.967912 5.962774 7.600274 5.748082 5.683231 2.814814 3.342809 2.203660 8.554566 4.940326 4.537847 9.922288 5.992954 4.978614 2.866536 2.176195 4.284678 3.449039 1.089945 3.939557 2.188490 3.436535 8.562380 8.409951 4.909834 3.988648 10.711571 10.063679 10.196763 5.823531 6.298821 6.934930 6.067650 4.994996 4.338014 0.000000 2.925994 10.667953 10.672184 12.214631 10.571922 9.886713 4.536387 7.772687 6.395987 12.997545 9.888418 8.524850 14.395845 10.983215 8.174238 5.864099 3.438697 6.858178 2.178160 3.942953 1.093268 3.447741 2.180716 13.059202 12.587195 9.665543 8.995438 15.075097 14.435623 14.851183 10.712992 11.325060 11.882022 9.039971 6.721073 2.525664 5.032819 0.000000 2.926643 7.984639 8.213683 9.872778 7.806417 8.151910 4.696878 5.815918 4.725932 10.887154 6.694950 7.053043 12.232532 7.408945 7.471944 5.223422 3.427303 6.647404 3.919917 2.175509 3.447214 1.093772 2.175081 10.814610 10.833274 6.555537 5.828318 13.050671 12.407700 12.398541 6.885424 7.760035 8.350786 8.554345 7.189032 5.013319 2.522980 4.347413 0.000000 C14H16ClN2O4PS 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 0 358.6525609999998 AuxInfo=1/0/N:13,14,10,11,21,22,19,20,18,15,23,17,16,12,1,9,8,4,5,7,6,3,2/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,22.4,23.1/rA:39ClS1P4OOOON2N2CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s8;s4;s5;s6s8;s10;s11;s12;s7s9;s7;s15s16;s17;s17;s19;s20;s1s21s22;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4324679 0.0726270 0.0654468 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= 16653 NPrTT= 82338 LenC2= 12693 LenP2D= 37469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.22D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 259 259 259 259 259 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2150.87544523715 -2150.87945019728 -0.004004960131 -2151.25015810472 -0.370707907437 -2151.21174863681 0.038409467913 -2151.35193999558 -0.140191358776 -2151.35826592111 -0.006325925522 -2151.35979453209 -0.001528610986 -2151.36018149796 -0.000386965868 -2151.36023403646 -0.000052538496 -2151.36023826103 -0.000004224570 -2151.36037357248 -0.000135311458 -2151.36037400091 -0.000000428423 -2151.36037385683 0.000000144079 -2151.36037425521 -0.000000398386 -2151.36037429384 -0.000000038623 -2151.36037429528 -0.000000001439 -2151.36037429543 -0.000000000150 -2151.36037429549 -0.000000000064 -2151.36037429548 0.000000000012 -2151.36037430 19 2.143459758944e+03 -9.594046015765e+03 3.038642956918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 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= 41041 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= 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034022. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 6.55D+02 1.37D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 2.64D+02 3.00D+00. 117 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 2.44D+00 1.35D-01. 117 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 1.33D-03 4.34D-03. 95 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 2.47D-07 3.60D-05. 17 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 2.57D-11 4.25D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 2.82D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 583 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.088 -19.307 234.999 0.675 8.778 143.730 576.849 -37.338 464.608 -18.938 40.605 308.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3673.800S Sun Nov 5 20:33:38 2017 -100.70531 -88.06903 -76.52046 -18.83714 -18.82279 -18.80504 -18.80216 -14.05895 -14.05779 -10.02840 -10.02505 -9.99012 -9.97224 -9.96367 -9.96115 -9.96077 -9.95649 -9.93096 -9.92859 -9.92841 -9.92151 -9.89722 -9.88961 -9.18432 -7.66967 -7.01010 -6.99633 -6.99601 -6.48860 -5.69635 -5.68212 -5.68202 -4.70512 -4.70485 -4.70434 -1.02490 -1.00700 -0.96847 -0.94563 -0.93799 -0.81764 -0.78579 -0.77507 -0.76151 -0.71621 -0.70113 -0.68974 -0.68707 -0.67537 -0.63815 -0.61748 -0.59201 -0.57790 -0.56520 -0.56144 -0.54503 -0.52224 -0.50549 -0.49012 -0.46458 -0.45115 -0.44182 -0.43809 -0.43162 -0.42365 -0.42085 -0.41575 -0.40811 -0.40608 -0.39745 -0.39486 -0.38392 -0.37079 -0.35956 -0.35814 -0.35486 -0.34886 -0.34594 -0.34185 -0.33132 -0.32948 -0.32639 -0.32419 -0.30286 -0.30191 -0.29508 -0.28801 -0.28208 -0.27203 -0.27090 -0.25484 -0.24874 -0.24629 -0.22717 -0.21983 -0.21226 -0.20982 -0.10980 -0.09144 -0.07233 -0.05759 -0.04058 -0.02736 -0.01711 -0.01628 0.01820 0.03849 0.05110 0.07680 0.07942 0.08498 0.08749 0.09468 0.10304 0.10905 0.11346 0.11667 0.12295 0.13042 0.13447 0.13980 0.14628 0.15819 0.16108 0.16341 0.16590 0.16933 0.18332 0.18423 0.18589 0.18974 0.19485 0.20053 0.20783 0.21127 0.22302 0.23443 0.23730 0.24484 0.25334 0.25821 0.26363 0.26752 0.26978 0.27850 0.28240 0.28339 0.28895 0.29664 0.29914 0.30121 0.31276 0.31516 0.32044 0.32481 0.33346 0.33593 0.33882 0.34536 0.34608 0.35192 0.36453 0.36697 0.37613 0.38067 0.38909 0.39059 0.39592 0.41062 0.41902 0.42475 0.42638 0.43134 0.44245 0.44627 0.45841 0.46778 0.47126 0.48641 0.48993 0.50987 0.51322 0.52402 0.54673 0.55543 0.56527 0.57540 0.58851 0.59639 0.59991 0.60242 0.61670 0.62303 0.63481 0.64890 0.65574 0.67423 0.68222 0.68377 0.69897 0.72617 0.75621 0.76198 0.77483 0.78898 0.79842 0.81030 0.81718 0.83075 0.84197 0.86058 0.86381 0.88548 0.88936 0.89648 0.91748 0.92094 0.93734 0.94553 0.94902 0.96956 0.97811 0.98818 0.99479 1.00720 1.03032 1.04087 1.05845 1.06972 1.07927 1.08974 1.09737 1.10527 1.12246 1.14091 1.15337 1.16516 1.18860 1.20318 1.25446 1.26954 1.28088 1.31696 1.36470 1.40085 1.47373 1.52729 1.55355 1.63377 1.73581 1.77206 4.57294 4.67405 4.78688 5.13344 5.15014 5.20182 5.87253 5.90399 5.90735 6.27708 7.29958 8.80079 22.23907 22.27737 22.44262 22.47148 22.48053 22.49810 22.53239 22.55470 22.60271 22.61222 22.62338 22.67153 22.68402 22.75517 31.44311 31.55320 41.42991 41.46477 41.51829 41.54976 166.64162 191.49119 217.70190 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 Cl S P O O O O N N 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 -0.057163 -0.215436 0.895332 -0.471798 -0.461349 -0.461750 -0.293490 -0.138611 -0.157459 -0.213879 -0.241426 0.274048 -0.653513 -0.647218 -0.250115 0.222063 0.332922 -0.274124 -0.389461 -0.269230 -0.180809 -0.205374 -0.115777 0.227716 0.228149 0.232287 0.260681 0.209406 0.236322 0.236102 0.212765 0.241742 0.231390 0.273285 0.275932 0.261853 0.330151 0.259501 0.256334 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 22 23 Cl S P O O O O N N C C C C C C C C C C C C C C -0.057163 -0.215436 0.895332 -0.471798 -0.461349 -0.461750 -0.293490 -0.138611 -0.157459 0.241986 0.251542 0.274048 0.028317 0.038678 0.023170 0.222063 0.332922 0.001808 -0.127608 0.060920 0.078691 0.050960 -0.115777 0.00000 5.70146488e-01 -1.43151998e+00 -2.59706721e-01 3.75087814e+02 -1.93067078e+01 2.34999290e+02 6.74916368e-01 8.77820705e+00 1.43729858e+02 -16.7164 -2.4145 -0.0017 -0.0013 0.0014 1.6449 13.7963 18.8768 26.0002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0940 17.4108 25.9793 30.2250 33.9521 47.0358 52.1489 60.8217 73.8130 93.2670 104.3644 111.9133 137.8820 149.4645 167.7118 193.5544 214.3906 225.2917 228.8374 240.4117 276.7405 294.5525 310.3313 318.3370 326.7217 352.1439 368.6685 405.1691 412.6944 415.9060 427.4082 451.3136 495.9953 509.9858 520.0656 570.8521 596.0384 618.9424 627.5233 670.8220 686.0961 695.8814 717.1851 730.7067 742.5130 789.4665 810.9332 819.2660 821.6583 834.3342 839.5313 859.9592 864.2559 891.2577 949.1900 966.0162 978.6934 980.0385 995.4339 1002.3408 1022.7351 1068.1474 1089.9499 1094.1302 1102.7774 1106.5448 1134.1953 1146.1984 1148.2235 1168.0364 1182.4945 1235.8812 1256.0448 1258.7848 1274.2578 1288.2503 1319.7628 1344.2994 1356.8029 1365.2531 1375.2023 1389.1785 1395.7212 1399.9958 1456.7282 1458.5226 1463.8342 1470.5479 1477.9129 1484.0070 1487.8576 1509.3989 1574.1205 1582.8611 1600.2257 2988.4116 2990.0517 2997.7988 3025.9229 3056.8986 3084.5376 3088.1735 3094.2891 3112.9343 3114.1316 3162.5705 3167.7084 3176.8731 3182.2590 3197.2076 3201.1565 5.3553 4.2008 4.0066 2.8770 4.1699 5.7919 2.3463 4.6688 4.3549 5.5649 5.1197 7.9004 5.5303 10.2212 5.7225 5.8584 6.5989 1.4447 4.1786 1.3778 6.4685 3.2764 4.9214 6.6316 5.0030 5.3173 7.1888 5.2510 4.2218 3.3222 7.8827 7.4318 2.9255 9.5675 3.7326 9.4346 8.6626 9.2052 8.4172 8.7697 6.2990 3.9262 7.2896 6.8307 8.8141 1.1323 1.1004 1.3337 8.7323 1.5346 1.3890 7.4895 4.7381 3.8109 1.3341 1.3204 1.3603 3.6505 4.3621 2.4842 2.7771 2.4736 1.7258 2.1458 1.3014 2.2188 1.4268 1.5458 2.0066 2.8823 1.7132 2.6353 1.1410 1.1175 3.0502 1.5153 7.1707 1.2730 1.2690 3.3559 7.3147 1.2355 1.2439 3.6341 1.0396 1.0416 2.3517 1.0697 1.0547 1.0584 1.0782 5.5441 6.7868 7.4859 7.0724 1.0363 1.0543 1.0384 1.0596 1.1080 1.0972 1.1042 1.0981 1.1023 1.1054 1.0887 1.0915 1.0900 1.0976 1.1004 1.0953 0.0005 0.0008 0.0016 0.0015 0.0028 0.0075 0.0038 0.0102 0.0140 0.0285 0.0329 0.0583 0.0619 0.1345 0.0948 0.1293 0.1787 0.0432 0.1289 0.0469 0.2919 0.1675 0.2792 0.3960 0.3147 0.3885 0.5757 0.5079 0.4236 0.3386 0.8484 0.8919 0.4240 1.4661 0.5948 1.8114 1.8132 2.0777 1.9529 2.3251 1.7470 1.1202 2.2091 2.1488 2.8631 0.4158 0.4264 0.5274 3.4734 0.6294 0.5768 3.2633 2.0852 1.7836 0.7082 0.7260 0.7677 2.0658 2.5466 1.4705 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