Gaussian 09 GINC-KIMIK2070 CBGUSER 000257687 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.63759999999985 0 1 AuxInfo=1/0/N:9,12,5,7,17,19,13,10,11,14,15,18,6,16,4,8,1,3,2/E:(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2/rA:38ClNN2CCC3CC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s2s3;s5;s6;s6;s7;s8;s10;s11;s1s14s15;s13;s3;s17s18;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3165.inp" -scrdir="/scratch/" chk=000257687.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257687 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 16 4 7 8 8 18 5 6 20 9 21 22 10 11 12 23 24 13 25 26 27 14 28 15 29 30 31 32 17 33 16 34 16 35 19 36 19 37 38 1.7288 1.4979 1.4953 1.4048 1.3792 1.3567 1.5428 1.5234 1.1325 1.5247 1.1087 1.1104 1.4015 1.4055 1.5267 1.1159 1.1134 1.4294 1.0983 1.096 1.0948 1.3981 1.0955 1.3968 1.0897 1.0984 1.0981 1.0951 1.3875 1.0858 1.3952 1.0894 1.3963 1.0888 1.4016 1.0907 1.399 1.0969 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 4 4 7 8 2 2 2 5 5 6 4 4 4 9 9 21 4 4 10 2 2 2 12 12 23 2 2 3 5 5 5 25 25 26 6 6 14 6 6 15 7 7 7 30 30 31 8 8 17 10 10 16 11 11 16 1 1 14 13 13 19 3 3 19 17 17 18 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 8 18 5 6 20 6 20 20 9 21 22 21 22 22 10 11 11 12 23 24 23 24 24 3 13 13 25 26 27 26 27 27 14 28 28 15 29 29 30 31 32 31 32 32 17 33 33 16 34 34 16 35 35 14 15 15 19 36 36 19 37 37 18 38 38 113.8925 124.6692 117.2672 118.6713 113.3933 112.8717 104.3891 111.6292 106.1292 107.7644 112.131 108.2653 111.0714 110.0703 109.7313 105.3398 122.1026 118.4975 119.3947 113.5556 108.2007 108.2239 110.2383 110.2537 106.0652 119.2722 120.1801 120.423 111.0945 110.9456 112.1774 107.2569 107.5391 107.6048 120.5972 119.9064 119.4957 120.7496 120.1554 119.0949 111.9193 111.8491 111.2852 106.387 107.6243 107.501 119.2356 120.5666 120.1887 118.726 120.5478 120.7262 118.5141 120.7981 120.6876 119.0755 118.9087 122.0157 120.2616 119.9091 119.8293 123.5582 115.1424 121.2976 117.8383 121.1126 121.049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 7 7 7 8 8 8 4 4 4 8 8 8 4 4 7 7 18 18 8 8 2 2 2 6 6 6 20 20 20 2 2 5 5 20 20 4 4 4 21 21 21 22 22 22 4 4 11 11 4 4 10 10 2 2 2 23 23 23 24 24 24 2 2 3 3 6 6 28 28 6 6 29 29 8 8 33 33 10 10 34 34 11 11 35 35 13 13 36 36 3 3 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 5 6 20 5 6 20 12 23 24 12 23 24 3 13 3 13 2 13 19 37 9 21 22 9 21 22 9 21 22 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 14 28 14 28 15 29 15 29 30 31 32 30 31 32 30 31 32 17 33 17 33 16 34 16 34 16 35 16 35 19 36 19 36 1 15 1 15 1 14 1 14 18 38 18 38 17 38 17 38 150.3483 -81.4549 35.2943 -53.3555 74.8413 -168.4095 91.9438 -145.3324 -30.8167 -66.2193 56.5044 171.0202 1.6255 177.584 157.2001 -26.8414 174.6122 -1.3363 0.92 -179.5594 -63.8054 174.5701 59.3747 167.359 45.7346 -69.4608 50.2085 -71.416 173.3886 -79.4565 101.38 49.6544 -129.509 165.8122 -13.3512 59.162 178.3791 -61.2394 179.7465 -61.0364 59.3451 -64.7696 54.4475 174.829 -179.7752 0.5389 -0.619 179.695 179.6856 -0.2114 0.499 -179.398 -57.8394 61.4346 -178.3053 -179.4333 -60.1594 60.1008 63.7959 -176.9301 -56.6699 -174.8469 4.0577 1.0646 179.9692 0.3141 -179.6669 -179.9986 0.0203 -0.077 -179.9394 179.8211 -0.0413 -0.3325 179.6226 -179.2413 0.7137 -179.9898 0.1199 -0.0087 -179.8991 179.8724 -0.2371 -0.2651 179.6255 -0.0951 -179.9803 179.9499 0.0646 -0.1989 179.6864 -179.691 0.1943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61181 LenC2= 11106 LenP2D= 35960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.55D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00401 0.00421 0.00455 0.00582 0.00682 0.01014 0.01416 0.01729 0.01948 0.02045 0.02069 0.02077 0.02080 0.02113 0.02123 0.02131 0.02132 0.02136 0.02140 0.02146 0.02166 0.02176 0.02442 0.03343 0.03684 0.04408 0.04716 0.04963 0.05419 0.05505 0.05551 0.05591 0.05613 0.05670 0.07063 0.08388 0.09501 0.12174 0.13116 0.15252 0.15899 0.15959 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16032 0.16066 0.16217 0.19345 0.20512 0.21959 0.22016 0.22286 0.22480 0.22656 0.23229 0.23832 0.24692 0.24792 0.24997 0.25323 0.26705 0.28526 0.29141 0.29832 0.30118 0.30443 0.31936 0.32209 0.32358 0.32543 0.32741 0.33547 0.33858 0.33965 0.34017 0.34025 0.34123 0.34210 0.34256 0.34553 0.34729 0.34869 0.34892 0.34952 0.35220 0.35586 0.36728 0.40045 0.41686 0.41980 0.43409 0.44370 0.45139 0.45472 0.46120 0.46283 0.46630 0.47945 0.48536 0.52531 0.61889 RFO step: Lambda=-3.82101884D-07. 1 2 3 0.00252281 0.00000382 0.00000000 0.00000155 0.00000024 0.00000024 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.45648 2.84376 2.80396 2.63846 2.60419 2.57245 2.93731 2.90592 2.09528 2.91298 2.09505 2.07899 2.68370 2.67969 2.92442 2.09260 2.08647 2.71993 2.08659 2.08871 2.09326 2.66801 2.06868 2.67282 2.07414 2.08546 2.08608 2.09017 2.65328 2.06344 2.66217 2.06758 2.65795 2.06698 2.67794 2.07095 2.66300 2.07345 2.06598 2.02583 2.17286 2.07854 2.07916 2.00842 1.98641 1.80030 1.96153 1.83257 1.85186 1.97460 1.85346 1.91585 1.91672 1.92095 1.87888 2.13128 2.08422 2.06742 1.99228 1.91392 1.87424 1.92486 1.90553 1.84666 2.06342 2.12306 2.09669 1.93880 1.93004 1.94779 1.88123 1.88366 1.87974 2.11026 2.06978 2.10302 2.12049 2.09011 2.07256 1.93063 1.94237 1.92567 1.88248 1.89287 1.88824 2.08285 2.12014 2.08018 2.07648 2.10656 2.10014 2.06604 2.11257 2.10458 2.08037 2.07717 2.12564 2.09870 2.08308 2.10140 2.16670 2.01142 2.10503 2.04173 2.12966 2.11172 2.39340 -1.59002 0.40812 -0.86668 1.43309 -2.85196 1.71558 -2.39800 -0.39932 -1.31430 0.85531 2.85399 -0.03953 3.09532 2.98026 -0.16807 3.09952 -0.03544 0.01614 -3.13421 -0.91601 -3.01973 1.23714 3.05567 0.95194 -1.07437 1.05040 -1.05332 -3.07964 -1.24350 1.92315 1.07884 -2.03770 3.07236 -0.04419 1.11883 -3.07628 -0.98418 -3.09700 -1.00892 1.08318 -1.03150 1.05658 -3.13450 -3.12638 0.03181 -0.00961 -3.13460 3.12289 -0.01204 0.00543 -3.12950 -1.05553 1.03684 3.13316 3.06391 -1.12690 0.96941 1.04194 3.13431 -1.05255 -3.10206 0.03535 0.03267 -3.11311 0.00714 -3.13721 3.13182 -0.01253 0.00112 -3.13817 3.13612 -0.00317 -0.00978 3.13606 3.13589 -0.00144 3.13836 -0.00031 -0.00049 -3.13916 3.14075 -0.00376 -0.00313 3.13555 -0.00911 -3.13778 3.12818 -0.00049 0.00646 3.13526 -3.12593 0.00287 -0.00008 -0.00007 -0.00008 -0.00004 -0.00005 -0.00003 0.00010 -0.00010 0.00004 -0.00002 -0.00005 0.00003 -0.00001 -0.00003 -0.00004 0.00000 0.00004 -0.00007 -0.00004 -0.00002 -0.00002 -0.00009 0.00001 -0.00011 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 -0.00010 0.00000 -0.00007 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00003 -0.00004 0.00007 -0.00003 -0.00003 -0.00004 0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00007 -0.00005 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00006 -0.00010 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00007 0.00004 0.00005 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00039 0.00000 0.00019 0.00024 -0.00003 -0.00001 0.00004 -0.00029 0.00014 -0.00007 -0.00004 0.00005 -0.00006 -0.00007 -0.00016 -0.00001 0.00009 -0.00009 0.00000 -0.00004 -0.00003 -0.00020 -0.00002 -0.00027 -0.00002 -0.00001 -0.00001 -0.00001 -0.00009 -0.00002 -0.00012 0.00005 -0.00007 0.00004 -0.00009 -0.00002 -0.00007 0.00000 -0.00005 -0.00017 0.00004 -0.00006 -0.00003 -0.00015 0.00004 0.00011 0.00006 0.00003 -0.00008 -0.00029 0.00029 -0.00030 0.00006 0.00014 0.00013 0.00011 -0.00012 0.00001 0.00003 -0.00013 0.00004 0.00002 0.00004 0.00000 0.00025 -0.00022 -0.00003 -0.00005 -0.00005 0.00000 0.00014 -0.00002 -0.00002 -0.00002 0.00009 -0.00008 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-0.00166 -0.00151 -0.00228 -0.00237 -0.00235 -0.00102 -0.00111 -0.00109 0.00351 0.00217 0.00213 0.00078 -0.00145 -0.00013 0.00020 -0.00055 -0.00011 0.00006 -0.00019 0.00007 0.00024 -0.00001 -0.00035 -0.00018 -0.00043 -0.00063 -0.00070 -0.00096 -0.00103 -0.00055 -0.00062 -0.00042 -0.00023 -0.00025 -0.00064 -0.00045 -0.00046 -0.00026 -0.00007 -0.00009 0.00007 0.00018 0.00015 0.00025 -0.00018 -0.00008 -0.00025 -0.00016 0.00000 0.00013 0.00013 0.00030 0.00042 0.00042 -0.00008 0.00004 0.00004 0.00140 0.00185 0.00003 0.00047 0.00006 -0.00010 -0.00005 -0.00021 0.00015 0.00007 0.00005 -0.00002 0.00001 0.00025 -0.00042 -0.00019 -0.00015 -0.00016 0.00000 -0.00001 0.00005 0.00006 0.00013 0.00014 0.00005 -0.00010 -0.00019 -0.00033 -0.00016 -0.00002 0.00062 0.00077 -0.00046 -0.00017 -0.00004 0.00006 -0.00012 -0.00004 0.00039 -0.00039 0.00014 -0.00005 -0.00019 0.00007 -0.00001 -0.00002 -0.00015 -0.00002 0.00012 -0.00018 -0.00009 -0.00007 -0.00005 -0.00020 0.00001 -0.00030 -0.00003 -0.00006 -0.00004 0.00001 -0.00012 -0.00002 -0.00022 0.00002 -0.00013 0.00002 -0.00008 -0.00004 -0.00007 0.00000 -0.00009 -0.00026 0.00015 -0.00022 -0.00011 -0.00045 0.00004 -0.00007 0.00016 0.00023 0.00014 -0.00041 0.00019 -0.00039 0.00003 0.00019 0.00043 0.00025 -0.00010 -0.00015 0.00001 -0.00040 -0.00010 0.00013 0.00019 0.00019 0.00029 -0.00039 0.00010 -0.00014 0.00008 -0.00015 0.00028 -0.00003 -0.00003 0.00005 0.00000 -0.00005 0.00009 0.00002 -0.00010 0.00005 0.00017 -0.00036 0.00014 0.00003 -0.00001 0.00003 0.00009 -0.00012 0.00001 -0.00006 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00008 -0.00008 0.00015 0.00001 0.00005 -0.00007 0.00005 0.00002 -0.00006 0.00057 0.00040 0.00054 -0.00267 -0.00284 -0.00270 -0.00209 -0.00223 -0.00226 0.00094 0.00080 0.00077 0.00430 0.00310 0.00097 -0.00023 -0.00158 -0.00039 0.00016 -0.00052 -0.00144 -0.00136 -0.00177 -0.00122 -0.00115 -0.00156 -0.00160 -0.00152 -0.00193 -0.00185 -0.00182 -0.00230 -0.00228 -0.00187 -0.00184 -0.00145 -0.00114 -0.00121 -0.00145 -0.00114 -0.00121 -0.00079 -0.00048 -0.00056 0.00023 0.00057 0.00021 0.00055 -0.00024 -0.00017 -0.00022 -0.00015 0.00041 0.00073 0.00058 0.00084 0.00115 0.00101 0.00042 0.00074 0.00059 0.00160 0.00208 0.00037 0.00085 -0.00001 -0.00012 -0.00035 -0.00047 0.00004 0.00013 -0.00004 0.00006 -0.00011 0.00015 -0.00058 -0.00032 -0.00021 -0.00019 -0.00010 -0.00007 0.00020 0.00017 0.00010 0.00008 -0.00011 -0.00024 -0.00037 -0.00050 0.00009 0.00022 0.00081 0.00094 3.45603 2.84359 2.80391 2.63852 2.60408 2.57241 2.93770 2.90553 2.09542 2.91293 2.09486 2.07907 2.68368 2.67967 2.92428 2.09258 2.08659 2.71974 2.08650 2.08864 2.09321 2.66781 2.06869 2.67252 2.07411 2.08540 2.08604 2.09018 2.65317 2.06342 2.66195 2.06761 2.65782 2.06699 2.67785 2.07091 2.66293 2.07345 2.06589 2.02558 2.17301 2.07832 2.07905 2.00798 1.98645 1.80023 1.96169 1.83280 1.85200 1.97419 1.85365 1.91545 1.91675 1.92114 1.87930 2.13153 2.08413 2.06727 1.99229 1.91352 1.87414 1.92498 1.90572 1.84685 2.06371 2.12267 2.09678 1.93866 1.93012 1.94764 1.88151 1.88363 1.87972 2.11031 2.06978 2.10297 2.12058 2.09013 2.07246 1.93068 1.94253 1.92532 1.88262 1.89290 1.88823 2.08288 2.12024 2.08006 2.07649 2.10650 2.10019 2.06604 2.11257 2.10458 2.08038 2.07715 2.12565 2.09862 2.08300 2.10156 2.16671 2.01147 2.10496 2.04178 2.12968 2.11166 2.39396 -1.58962 0.40865 -0.86935 1.43025 -2.85465 1.71349 -2.40023 -0.40158 -1.31336 0.85611 2.85475 -0.03523 3.09842 2.98123 -0.16830 3.09794 -0.03583 0.01630 -3.13474 -0.91745 -3.02109 1.23536 3.05444 0.95080 -1.07593 1.04881 -1.05484 -3.08157 -1.24534 1.92133 1.07654 -2.03998 3.07049 -0.04603 1.11738 -3.07742 -0.98539 -3.09844 -1.01006 1.08197 -1.03229 1.05610 -3.13506 -3.12615 0.03238 -0.00940 -3.13405 3.12265 -0.01221 0.00521 -3.12965 -1.05512 1.03757 3.13374 3.06475 -1.12575 0.97042 1.04237 3.13505 -1.05196 -3.10046 0.03743 0.03304 -3.11225 0.00713 -3.13733 3.13146 -0.01300 0.00116 -3.13804 3.13608 -0.00311 -0.00990 3.13621 3.13531 -0.00177 3.13815 -0.00050 -0.00058 -3.13923 3.14095 -0.00359 -0.00303 3.13562 -0.00922 -3.13802 3.12781 -0.00099 0.00654 3.13548 -3.12512 0.00381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000029 0.009736 0.002523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.697590e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 16 4 7 8 8 18 5 6 20 9 21 22 10 11 12 23 24 13 25 26 27 14 28 15 29 30 31 32 17 33 16 34 16 35 19 36 19 37 38 1.8291 1.5049 1.4838 1.3962 1.3781 1.3613 1.5544 1.5377 1.1088 1.5415 1.1087 1.1002 1.4202 1.418 1.5475 1.1074 1.1041 1.4393 1.1042 1.1053 1.1077 1.4119 1.0947 1.4144 1.0976 1.1036 1.1039 1.1061 1.4041 1.0919 1.4088 1.0941 1.4065 1.0938 1.4171 1.0959 1.4092 1.0972 1.0933 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 4 4 7 8 2 2 2 5 5 6 4 4 4 9 9 21 4 4 10 2 2 2 12 12 23 2 2 3 5 5 5 25 25 26 6 6 14 6 6 15 7 7 7 30 30 31 8 8 17 10 10 16 11 11 16 1 1 14 13 13 19 3 3 19 17 17 18 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 8 18 5 6 20 6 20 20 9 21 22 21 22 22 10 11 11 12 23 24 23 24 24 3 13 13 25 26 27 26 27 27 14 28 28 15 29 29 30 31 32 31 32 32 17 33 33 16 34 34 16 35 35 14 15 15 19 36 36 19 37 37 18 38 38 116.0718 124.4957 119.0917 119.1271 115.0741 113.8127 103.1493 112.3872 104.9985 106.1039 113.1362 106.1954 109.7698 109.82 110.0623 107.6517 122.1136 119.4171 118.4542 114.1495 109.6595 107.3861 110.2862 109.1789 105.8056 118.2251 121.6424 120.1313 111.0852 110.5832 111.6001 107.7868 107.9255 107.7015 120.9091 118.5897 120.4944 121.4953 119.7547 118.7489 110.6172 111.2893 110.333 107.8583 108.4537 108.1885 119.3387 121.4752 119.1857 118.9735 120.6971 120.3291 118.3755 121.0411 120.5833 119.1962 119.0133 121.7903 120.2465 119.3514 120.4016 124.1429 115.2457 120.6095 116.9827 122.0206 120.9925 -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 = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 7 7 7 8 8 8 4 4 4 8 8 8 4 4 7 7 18 18 8 8 2 2 2 6 6 6 20 20 20 2 2 5 5 20 20 4 4 4 21 21 21 22 22 22 4 4 11 11 4 4 10 10 2 2 2 23 23 23 24 24 24 2 2 3 3 6 6 28 28 6 6 29 29 8 8 33 33 10 10 34 34 11 11 35 35 13 13 36 36 3 3 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 5 6 20 5 6 20 12 23 24 12 23 24 3 13 3 13 2 13 19 37 9 21 22 9 21 22 9 21 22 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 14 28 14 28 15 29 15 29 30 31 32 30 31 32 30 31 32 17 33 17 33 16 34 16 34 16 35 16 35 19 36 19 36 1 15 1 15 1 14 1 14 18 38 18 38 17 38 17 137.1314 -91.1016 23.3833 -49.6569 82.1101 -163.405 98.2955 -137.3951 -22.8794 -75.3038 49.0056 163.5213 -2.2651 177.349 170.7561 -9.6298 177.5896 -2.0306 0.9247 -179.5772 -52.4833 -173.0178 70.8828 175.0769 54.5424 -61.5571 60.1836 -60.3509 -176.4503 -71.2471 110.1882 61.8131 -116.7517 176.0331 -2.5317 64.1043 -176.2576 -56.3891 -177.4448 -57.8067 62.0618 -59.1003 60.5378 -179.5938 -179.1286 1.8225 -0.5506 -179.5994 178.9286 -0.69 0.3113 -179.3073 -60.4774 59.4067 179.5169 175.5491 -64.5669 55.5434 59.6989 179.583 -60.3068 -177.7352 2.0253 1.8717 -178.3679 0.4091 -179.7489 179.4399 -0.7181 0.0643 -179.804 179.6866 -0.1817 -0.5606 179.6833 179.6734 -0.0827 179.8148 -0.0178 -0.0278 -179.8604 179.9516 -0.2155 -0.1794 179.6535 -0.5222 -179.7814 179.2313 -0.0279 0.3699 179.6371 -179.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.63759999999985 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1.404057 6.649836 7.827825 7.689408 0.000000 8.014556 3.625740 1.361282 4.260409 4.165290 4.707722 4.842507 2.361869 4.574726 4.187034 6.096842 5.391401 2.764095 5.265001 6.898991 6.522276 2.409600 0.000000 9.016563 4.218695 2.447915 5.199687 5.281186 5.745577 5.131319 2.823300 5.456400 5.321146 7.073877 5.557805 2.446233 6.354092 7.897377 7.560648 1.417102 1.409201 0.000000 6.564356 2.062310 3.927860 1.108776 2.130127 2.130710 2.470773 3.370857 2.763034 3.449578 2.547964 3.499602 4.517648 4.593053 3.961389 4.771628 5.773188 5.278367 6.118648 0.000000 6.660259 3.482637 3.948571 2.146255 1.108652 2.719867 4.556267 4.195261 2.182702 3.399898 3.465308 5.607372 5.577253 4.502855 4.556056 4.966205 6.485193 5.123650 6.314124 2.403569 0.000000 6.837688 2.929273 2.371016 2.187050 1.100157 2.828814 4.344297 3.030795 2.179455 2.931285 4.091430 5.343795 4.397744 4.221976 5.107007 5.134055 5.045883 3.402629 4.659420 3.054758 1.783017 0.000000 8.560025 2.129188 4.054960 3.365788 4.370694 4.414610 1.107358 2.708131 4.231593 5.269707 5.030974 2.193037 2.632261 6.446524 6.258167 6.853173 3.979627 4.979284 5.016354 3.291672 5.225958 4.881471 0.000000 7.541407 2.097561 4.475988 2.537519 3.767862 3.441359 1.104114 3.358145 3.921670 4.633199 3.685866 2.176371 3.918865 5.711425 4.974292 5.831240 5.318713 5.687735 6.103098 1.990968 4.318291 4.543242 1.763901 0.000000 8.890893 2.784188 3.101642 2.884075 2.195456 4.323073 3.722530 2.923205 1.104173 4.923167 5.406434 5.162152 3.765719 6.326798 6.717227 7.082192 4.531936 3.958809 4.634056 3.205366 3.107024 2.529869 3.698818 3.865610 0.000000 9.036562 4.101171 4.180162 3.538515 2.189944 4.750737 5.122500 4.393161 1.105297 5.313435 5.707343 6.530940 5.436736 6.607194 6.933437 7.298387 6.113110 5.003069 5.938449 3.746851 2.515165 2.532024 5.287911 5.013234 1.785080 0.000000 8.755302 3.330142 4.422426 2.833295 2.204619 4.242615 3.922198 4.097646 1.107706 5.215647 4.935412 5.393745 5.067610 6.519501 6.299455 6.959178 6.075975 5.509765 6.289388 2.558499 2.558980 3.109754 4.093288 3.546949 1.788604 1.786963 0.000000 4.982451 3.186567 2.315626 2.782700 3.064097 2.168661 4.460633 3.053829 4.412551 1.094699 3.426000 4.731657 4.298036 2.181806 3.928530 3.428550 4.837220 3.188773 4.402167 3.826681 3.503541 2.471416 5.243546 4.934837 4.512561 4.979537 5.154681 0.000000 4.963918 3.724667 5.398559 2.745428 3.844458 2.181829 3.795654 4.961989 4.873238 3.436963 1.097589 3.978621 6.075961 3.918797 2.167617 3.413981 7.321620 6.728956 7.633111 2.271803 3.622592 4.547649 4.839226 3.250236 5.425909 5.713647 4.656088 4.336039 0.000000 5.926936 2.826574 4.595059 3.319056 4.862761 3.131098 2.194421 3.646532 5.632727 3.860751 3.151446 1.103577 4.096132 4.479073 3.888429 4.472971 5.325340 5.669488 6.041158 3.341670 5.365068 5.264635 3.109280 2.520353 5.545518 6.699610 5.605416 4.360092 3.218233 0.000000 7.128583 2.829060 4.133868 3.974789 5.332646 4.145870 2.203180 3.013015 5.857203 4.551843 4.634853 1.103908 2.841864 5.326541 5.406546 5.695151 3.934250 4.899299 4.880824 4.254119 6.112561 5.533921 2.580442 3.103498 5.432332 6.910992 5.984501 4.647135 4.817902 1.784288 0.000000 7.675363 3.487588 5.444849 4.385574 5.835837 4.677431 2.192672 4.199514 6.193075 5.496227 4.738631 1.106072 4.128307 6.238225 5.584512 6.259942 5.378148 6.391543 6.430418 4.195636 6.462442 6.338284 2.509676 2.521272 5.905567 7.297371 5.992680 5.827457 4.522329 1.792773 1.790046 0.000000 8.897337 2.754230 3.435609 4.257829 5.077612 5.091448 2.558023 2.214756 5.043740 5.443889 6.011436 2.924724 1.091926 6.574767 7.062683 7.285181 2.158451 3.855985 3.430126 4.659885 6.106627 5.163072 2.026016 3.589324 4.227373 5.970623 5.303678 5.094441 6.151270 3.859448 2.442236 3.439644 0.000000 2.927105 5.329385 4.735397 4.770497 5.230093 3.457151 6.289909 5.351407 6.721415 2.183480 3.915352 6.054981 6.416239 1.094119 3.446914 2.176779 6.873731 5.332855 6.405233 5.575558 5.274072 4.753865 7.226436 6.658661 6.971567 7.234200 7.342209 2.525936 5.012855 5.319579 5.947983 7.044345 7.096326 0.000000 2.925126 5.658753 6.794738 4.741612 5.716803 3.464220 5.824831 6.621767 7.023589 3.927688 2.189156 5.475910 7.713221 3.448712 1.093797 2.177204 8.795010 7.970292 8.936268 4.637217 5.349697 6.094478 6.925284 5.512695 7.585349 7.750142 6.989803 5.022318 2.506454 4.423266 6.073953 5.996798 7.879541 4.346148 0.000000 10.094375 4.633166 3.915319 5.997577 6.431725 6.694717 4.926741 3.447824 6.365303 6.580755 7.838475 5.158118 2.163518 7.617579 8.742072 8.620042 1.095899 3.414961 2.186548 6.670897 7.524305 6.121214 4.450973 5.973384 5.393364 7.030792 6.924093 5.887756 8.201852 5.943188 4.361649 5.725277 2.473698 7.817584 9.674214 0.000000 8.040929 4.461330 2.081120 4.816716 4.474030 5.103609 5.781027 3.327690 4.978902 4.368875 6.502741 6.327881 3.860386 5.312511 7.188786 6.657722 3.418761 1.097224 2.182742 5.881193 5.298112 3.523127 5.994417 6.554140 4.505633 5.211750 6.006683 3.283404 7.223409 6.487776 5.862102 7.364617 4.952204 5.210915 8.280349 4.346159 0.000000 9.761727 5.310761 3.427259 6.253457 6.237180 6.744485 6.206668 3.915881 6.373036 6.199345 8.083386 6.576237 3.448297 7.136991 8.840970 8.400167 2.201440 2.183509 1.093269 7.191521 7.243979 5.529914 6.043411 7.188091 5.537783 6.744639 7.247527 5.225975 8.684879 7.060050 5.829679 7.419670 4.347488 7.054393 9.891325 2.551434 2.530855 0.000000 0.5276451 0.1871693 0.1766048 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 61181 LenC2= 11030 LenP2D= 35626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.00D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 230 230 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1189.19923670607 -1189.30209612196 -0.102859415894 -1189.53115689031 -0.229060768353 -1189.53695919889 -0.005802308572 -1189.56147980252 -0.024520603636 -1189.56227998130 -0.000800178780 -1189.56239089286 -0.000110911556 -1189.56240750297 -0.000016610110 -1189.56239745727 0.000010045702 -1189.56239772408 -0.000000266813 -1189.56239790044 -0.000000176364 -1189.56239823873 -0.000000338291 -1189.56239826786 -0.000000029124 -1189.56239826996 -0.000000002098 -1189.56239827017 -0.000000000217 -1189.56239827019 -0.000000000015 -1189.56239827 16 1.185123959621e+03 -5.845136227843e+03 1.941906804711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05718297e+00 5.60624994e-01 -3.89659754e-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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039949286 -0.017422030 -0.014788083 0.002422107 0.001696436 -0.008589407 0.001305340 0.006795883 -0.001556353 0.000141668 0.003236764 0.005548678 0.002347520 -0.005820122 0.007254719 -0.007543339 0.011178024 0.000472028 -0.011233133 0.005350053 0.007256925 0.001668713 0.005937173 0.008621029 -0.005387206 -0.001326042 0.002599591 -0.003627528 -0.011010000 0.009067858 -0.000097163 0.003162304 -0.000119205 0.005109598 -0.005231939 -0.005797112 0.004500922 0.006677171 -0.002664022 -0.002319403 -0.004400269 0.002672063 0.002947816 0.005523367 -0.003662159 -0.017949690 0.008491073 0.005897956 -0.008313164 -0.002998563 -0.006052680 0.004502874 -0.000883335 0.003290554 -0.000798302 -0.008421728 0.004559407 -0.001004607 -0.013720007 0.001563955 0.000305529 0.002764246 -0.002100267 0.000325192 0.005053292 -0.004836019 0.006406335 0.002619050 -0.000131447 -0.001925544 -0.005828419 0.000848882 -0.003731538 -0.001171290 -0.002548763 -0.000676894 -0.000555184 0.006184211 0.002098740 0.007808296 -0.001254632 -0.000703057 0.002338353 -0.002140543 -0.001588343 0.004646273 -0.000507387 0.002135414 0.001365642 0.001540111 -0.003477040 -0.003404082 -0.000061297 -0.001926443 0.004748990 -0.005444074 -0.002541048 0.001470778 -0.002967869 0.001664236 -0.002855379 0.000515075 0.003002156 0.001393825 -0.002033416 -0.002820514 0.000028942 -0.002155917 -0.000578086 -0.000712643 -0.000133596 -0.002591405 -0.006524901 0.001651208 0.039949286 0.006462672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1189.57399532272 -1189.57406286676 -0.000067544043 -1189.57406203109 0.000000835676 -1189.57400089129 0.000061139800 -1189.57400101463 -0.000000123345 -1189.57400103022 -0.000000015589 -1189.57400142645 -0.000000396227 -1189.57400143523 -0.000000008783 -1189.57400143570 -0.000000000467 -1189.57400143583 -0.000000000128 -1189.57400143582 0.000000000005 -1189.57400144 11 1.184452860829e+03 -5.795583636731e+03 1.917486960564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.02260 0.03099 -0.05895 -0.00695 0.00250 0.01116 -0.01140 0.01096 0.00470 -0.00181 -0.00527 0.07326 -0.00610 -0.01599 0.05304 -0.00108 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22403 0.97452 1.01050 1.08654 0.92808 1.78636 1.80026 1.80097 0.22869 0.22757 0.22798 0.71350 0.89096 0.89499 0.65846 0.91837 0.95321 1.15916 0.83106 0.80902 0.75121 1.04490 1.00459 1.02479 0.21133 0.12481 0.20182 1.15965 0.83037 0.87346 0.76489 1.06315 0.92287 0.96794 0.32201 0.00341 0.21255 1.17439 0.81392 0.72797 0.66431 0.80142 0.90733 0.87254 0.02273 0.14052 0.07819 1.17428 0.81419 0.72417 0.63535 0.88428 0.94317 0.83454 0.09269 0.19647 0.10260 1.17441 0.81391 0.75645 0.39615 0.87926 0.90708 0.79114 -0.12233 -0.26082 0.13023 1.17433 0.81424 0.73427 0.63344 0.94176 0.87202 0.81523 0.16841 0.15449 0.06400 1.17440 0.81421 0.77412 0.27687 0.86421 0.83354 0.85356 0.08945 -0.01835 0.10349 1.17425 0.81435 0.72426 0.69259 0.88680 0.90226 0.91464 0.16858 0.20475 0.21923 1.17439 0.81394 0.75531 0.56689 0.91080 0.92085 0.78021 0.09606 0.10851 0.22578 1.17440 0.81402 0.75191 0.55718 0.89342 0.92615 0.79084 0.10045 0.22370 0.22919 1.17424 0.81436 0.72482 0.69170 0.92221 0.92056 0.86704 0.22086 0.21040 0.12931 1.17430 0.81413 0.74873 0.50151 0.85774 0.90241 0.87885 0.10951 0.09993 0.22053 1.17438 0.81405 0.75155 0.53718 0.88998 0.93591 0.79174 0.00005 0.16114 0.18406 1.17438 0.81409 0.75210 0.52235 0.91276 0.89990 0.80570 0.11847 -0.01205 0.22569 1.17452 0.81398 0.75107 0.65191 0.77067 0.92130 0.83542 -0.00173 -0.01202 0.20232 1.17444 0.81411 0.75837 0.52522 0.86958 0.87902 0.84614 0.17251 0.04038 0.11660 1.17444 0.81417 0.76832 0.49298 0.86051 0.85218 0.86674 0.18196 0.15361 0.18786 1.17435 0.81422 0.74977 0.51412 0.87261 0.90212 0.85428 0.09335 0.16120 0.07681 0.51896 0.30481 0.51296 0.27948 0.50989 0.22625 0.51632 0.26956 0.51716 0.27582 0.51064 0.25233 0.51070 0.27067 0.51128 0.29187 0.50649 0.19279 0.51603 0.25240 0.50947 0.24532 0.51058 0.24899 0.50912 0.27894 0.51720 0.24785 0.51202 0.23651 0.51216 0.23535 0.51601 0.25281 0.51764 0.25105 0.51377 0.25709 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 Cl N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.068819 -0.162686 -0.120299 -0.203318 -0.401748 0.534511 -0.372189 0.234497 -0.701705 -0.352749 -0.461264 -0.675503 -0.307639 -0.240031 -0.213384 -0.107436 -0.196355 -0.352767 -0.212820 0.176224 0.207558 0.263856 0.214115 0.207014 0.237026 0.218637 0.196856 0.300721 0.231570 0.245212 0.240428 0.211947 0.234950 0.251471 0.252492 0.231181 0.231310 0.229134 0.00000 -1.25825992e+00 7.36998308e-01 -3.42305367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1982 1.8733 -0.8701 3.8072 -128.8780 -109.1383 -120.2141 5.8457 6.5409 -5.9157 -9.4678 10.2718 -0.8040 5.8457 6.5409 -5.9157 -172.5602 -25.2238 53.7058 -31.3290 -5.6353 3.6429 -39.5515 -3.1362 19.5956 -4.4076 -6128.6507 -1581.1757 -1373.9847 50.2801 443.9814 -66.3391 -58.2944 336.8890 -14.8571 -1153.1570 -1213.6506 -497.6782 -38.5020 91.2945 -36.1509 0 -1189.5740014 9.998E-9 4.194E-5 -7.0391024,7.6368615,-0.5977592,4.3460998,4.8629624,-4.3981542 C01[X(C16H19Cl1N2)] -1.2582599 0.7369983 -0.3423054 @ -0.000072032 0.000035822 0.000014722 -0.000093742 0.000051893 0.000063959 -0.000044484 0.000016394 -0.000000693 0.000125661 -0.000035324 -0.000183229 0.000012068 -0.000017912 0.000149884 -0.000107095 0.000016999 0.000021822 0.000009714 0.000000235 -0.000023730 0.000047575 -0.000115341 -0.000027389 -0.000032055 0.000007325 0.000007151 0.000133223 0.000002127 -0.000014205 0.000055374 -0.000061971 -0.000037211 0.000012954 -0.000065848 0.000029752 0.000034900 0.000019794 0.000047117 0.000013759 0.000068116 -0.000031790 -0.000049314 -0.000008884 0.000013171 -0.000063726 0.000002866 0.000016984 0.000005434 0.000004364 0.000028636 -0.000031468 0.000040131 0.000014001 0.000028260 0.000009863 -0.000014985 -0.000005463 0.000038978 -0.000035754 -0.000040304 0.000005613 -0.000033932 -0.000010928 -0.000030337 -0.000014798 -0.000009636 -0.000036905 0.000023733 0.000015181 0.000027573 0.000012856 0.000042015 0.000018121 -0.000006784 0.000017879 0.000010167 -0.000022934 0.000013773 -0.000016014 0.000004906 -0.000009686 -0.000004158 -0.000015111 0.000006094 -0.000006317 -0.000013367 -0.000016580 0.000001038 0.000003847 -0.000010296 0.000010181 -0.000000844 -0.000017572 0.000004711 0.000022260 0.000007630 -0.000025329 -0.000015050 -0.000003194 0.000003244 0.000004536 -0.000008580 0.000002968 -0.000010679 0.000016351 0.000008409 0.000008828 0.000013653 -0.000012364 -0.000005210 0.000014657 0.000029773 0.000019531 255.63759999999985 AuxInfo=1/0/N:9,12,5,7,17,19,13,10,11,14,15,18,6,16,4,8,1,3,2/E:(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2/rA:38ClNN2CCC3CC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s2s3;s5;s6;s6;s7;s8;s10;s11;s1s14s15;s13;s3;s17s18;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000257687 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H19ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.63759999999985 0 1 AuxInfo=1/0/N:9,12,5,7,17,19,13,10,11,14,15,18,6,16,4,8,1,3,2/E:(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2/rA:38ClNN2CCC3CC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s2s3;s5;s6;s6;s7;s8;s10;s11;s1s14s15;s13;s3;s17s18;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3887.inp" -scrdir="/scratch/" chk=000257687-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257687 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000323 0.000089 0.105283 0.027899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.325251e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1504.0698272076 236 544 236 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.63759999999985 AuxInfo=1/0/N:9,12,5,7,17,19,13,10,11,14,15,18,6,16,4,8,1,3,2/E:(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2/rA:38ClNN2CCC3CC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s2s3;s5;s6;s6;s7;s8;s10;s11;s1s14s15;s13;s3;s17s18;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.957184 0.000000 7.183282 2.380852 0.000000 6.190123 1.504854 2.900745 0.000000 6.930512 2.581312 2.966041 1.554358 0.000000 4.652901 2.549091 3.434402 1.537747 2.569316 0.000000 7.483891 1.483789 3.732670 2.535529 3.799624 3.397650 0.000000 7.434179 1.396212 1.378078 2.567855 3.152249 3.371141 2.483058 0.000000 8.442402 3.056380 3.564138 2.583616 1.541483 3.947908 4.022187 3.520534 0.000000 4.114495 3.269426 3.161335 2.589083 3.193864 1.420153 4.330175 3.551671 4.662418 0.000000 4.109097 3.559607 4.824373 2.552943 3.630019 1.418032 3.940365 4.592917 4.904917 2.438575 0.000000 6.955960 2.544672 4.404082 3.477195 4.936840 3.724754 1.547536 3.228736 5.438697 4.453877 4.001425 0.000000 8.483182 2.475801 2.441746 3.885535 4.510016 4.673020 2.881398 1.439323 4.592356 4.816641 5.780325 3.369881 0.000000 2.800727 4.568645 4.417547 3.885533 4.501048 2.463746 5.451227 4.835687 6.010456 1.411850 2.821264 5.270162 5.986942 0.000000 2.796329 4.789360 5.742055 3.867842 4.827180 2.471227 5.151884 5.657691 6.205836 2.833923 1.414396 4.898961 6.799376 2.459807 0.000000 1.829092 5.173596 5.549236 4.361091 5.155674 2.823809 5.776155 5.731378 6.649661 2.429990 2.422755 5.445520 6.862986 1.408761 1.406529 0.000000 9.210827 3.741204 2.819502 5.020974 5.401070 5.704813 4.284450 2.454259 5.443965 5.562290 6.910579 4.646746 1.404057 6.649836 7.827825 7.689407 0.000000 8.014556 3.625740 1.361281 4.260409 4.165289 4.707722 4.842507 2.361868 4.574726 4.187033 6.096841 5.391401 2.764096 5.265001 6.898990 6.522275 2.409600 0.000000 9.016563 4.218695 2.447914 5.199687 5.281186 5.745577 5.131319 2.823300 5.456400 5.321145 7.073877 5.557806 2.446234 6.354093 7.897377 7.560648 1.417102 1.409202 0.000000 6.564356 2.062310 3.927860 1.108776 2.130127 2.130710 2.470772 3.370857 2.763033 3.449578 2.547964 3.499601 4.517647 4.593054 3.961390 4.771628 5.773187 5.278367 6.118648 0.000000 6.660259 3.482637 3.948571 2.146254 1.108652 2.719867 4.556267 4.195261 2.182701 3.399898 3.465308 5.607372 5.577253 4.502855 4.556057 4.966206 6.485193 5.123649 6.314123 2.403570 0.000000 6.837688 2.929273 2.371017 2.187049 1.100156 2.828814 4.344297 3.030795 2.179456 2.931285 4.091430 5.343794 4.397744 4.221976 5.107007 5.134055 5.045882 3.402629 4.659419 3.054758 1.783016 0.000000 8.560025 2.129187 4.054960 3.365789 4.370694 4.414610 1.107358 2.708132 4.231593 5.269706 5.030973 2.193037 2.632260 6.446524 6.258167 6.853173 3.979627 4.979284 5.016355 3.291671 5.225958 4.881471 0.000000 7.541407 2.097561 4.475988 2.537519 3.767863 3.441358 1.104114 3.358145 3.921670 4.633199 3.685866 2.176371 3.918864 5.711425 4.974292 5.831240 5.318713 5.687735 6.103098 1.990968 4.318292 4.543242 1.763901 0.000000 8.890892 2.784188 3.101642 2.884075 2.195456 4.323073 3.722530 2.923205 1.104173 4.923167 5.406434 5.162151 3.765719 6.326798 6.717227 7.082192 4.531936 3.958808 4.634056 3.205365 3.107023 2.529869 3.698817 3.865609 0.000000 9.036562 4.101171 4.180163 3.538516 2.189944 4.750737 5.122500 4.393161 1.105297 5.313436 5.707343 6.530940 5.436737 6.607195 6.933437 7.298387 6.113110 5.003069 5.938449 3.746851 2.515165 2.532025 5.287911 5.013234 1.785080 0.000000 8.755301 3.330142 4.422427 2.833295 2.204619 4.242615 3.922198 4.097646 1.107706 5.215647 4.935412 5.393744 5.067610 6.519501 6.299455 6.959178 6.075975 5.509765 6.289388 2.558499 2.558980 3.109754 4.093288 3.546949 1.788604 1.786963 0.000000 4.982450 3.186568 2.315626 2.782700 3.064097 2.168662 4.460634 3.053829 4.412552 1.094699 3.426000 4.731657 4.298037 2.181806 3.928530 3.428549 4.837220 3.188773 4.402167 3.826682 3.503541 2.471416 5.243546 4.934838 4.512561 4.979538 5.154681 0.000000 4.963917 3.724668 5.398559 2.745428 3.844459 2.181829 3.795654 4.961989 4.873238 3.436964 1.097589 3.978620 6.075961 3.918797 2.167617 3.413982 7.321620 6.728956 7.633111 2.271804 3.622593 4.547649 4.839226 3.250237 5.425909 5.713647 4.656088 4.336040 0.000000 5.926936 2.826574 4.595060 3.319057 4.862762 3.131098 2.194421 3.646532 5.632728 3.860751 3.151446 1.103577 4.096132 4.479073 3.888429 4.472971 5.325340 5.669488 6.041158 3.341670 5.365068 5.264635 3.109280 2.520353 5.545518 6.699611 5.605416 4.360092 3.218233 0.000000 7.128584 2.829059 4.133868 3.974790 5.332647 4.145870 2.203180 3.013015 5.857203 4.551842 4.634853 1.103909 2.841863 5.326541 5.406546 5.695151 3.934249 4.899299 4.880824 4.254119 6.112561 5.533921 2.580442 3.103498 5.432332 6.910992 5.984501 4.647135 4.817902 1.784288 0.000000 7.675363 3.487588 5.444849 4.385575 5.835838 4.677431 2.192672 4.199514 6.193076 5.496227 4.738631 1.106073 4.128307 6.238225 5.584512 6.259942 5.378148 6.391543 6.430418 4.195637 6.462443 6.338284 2.509676 2.521272 5.905567 7.297371 5.992680 5.827457 4.522329 1.792773 1.790047 0.000000 8.897337 2.754230 3.435609 4.257830 5.077612 5.091447 2.558023 2.214757 5.043741 5.443888 6.011436 2.924724 1.091926 6.574768 7.062683 7.285181 2.158451 3.855985 3.430126 4.659885 6.106627 5.163072 2.026016 3.589323 4.227373 5.970624 5.303679 5.094442 6.151270 3.859448 2.442235 3.439644 0.000000 2.927105 5.329385 4.735397 4.770496 5.230093 3.457151 6.289909 5.351406 6.721414 2.183480 3.915352 6.054980 6.416239 1.094118 3.446914 2.176778 6.873731 5.332855 6.405233 5.575558 5.274071 4.753864 7.226435 6.658661 6.971566 7.234200 7.342209 2.525935 5.012854 5.319579 5.947983 7.044345 7.096326 0.000000 2.925125 5.658753 6.794739 4.741613 5.716804 3.464220 5.824831 6.621767 7.023589 3.927689 2.189157 5.475910 7.713221 3.448712 1.093797 2.177205 8.795010 7.970293 8.936268 4.637218 5.349698 6.094478 6.925284 5.512696 7.585350 7.750143 6.989803 5.022318 2.506455 4.423267 6.073954 5.996799 7.879542 4.346148 0.000000 10.094375 4.633166 3.915319 5.997578 6.431725 6.694717 4.926741 3.447824 6.365304 6.580755 7.838474 5.158118 2.163518 7.617580 8.742073 8.620042 1.095900 3.414962 2.186549 6.670897 7.524305 6.121214 4.450973 5.973384 5.393365 7.030792 6.924093 5.887757 8.201852 5.943188 4.361649 5.725277 2.473697 7.817584 9.674214 0.000000 8.040929 4.461330 2.081120 4.816717 4.474030 5.103609 5.781028 3.327690 4.978902 4.368875 6.502741 6.327881 3.860387 5.312511 7.188787 6.657722 3.418761 1.097225 2.182742 5.881194 5.298112 3.523127 5.994417 6.554140 4.505634 5.211751 6.006683 3.283404 7.223409 6.487777 5.862102 7.364617 4.952205 5.210914 8.280350 4.346160 0.000000 9.761727 5.310761 3.427259 6.253458 6.237180 6.744485 6.206668 3.915881 6.373036 6.199345 8.083386 6.576237 3.448297 7.136991 8.840970 8.400166 2.201440 2.183510 1.093269 7.191520 7.243979 5.529914 6.043411 7.188091 5.537783 6.744639 7.247528 5.225975 8.684879 7.060051 5.829678 7.419670 4.347488 7.054393 9.891326 2.551434 2.530856 0.000000 C16H19ClN2 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 0 255.63759999999985 AuxInfo=1/0/N:9,12,5,7,17,19,13,10,11,14,15,18,6,16,4,8,1,3,2/E:(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.2/rA:38ClNN2CCC3CC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s2s3;s5;s6;s6;s7;s8;s10;s11;s1s14s15;s13;s3;s17s18;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5276451 0.1871693 0.1766048 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= 61181 LenC2= 11030 LenP2D= 35626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.00D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1189.23439003932 -1189.32591468229 -0.091524642969 -1189.54303864907 -0.217123966780 -1189.54471174183 -0.001673092755 -1189.57300266219 -0.028290920364 -1189.57387960694 -0.000876944748 -1189.57397386820 -0.000094261256 -1189.57399555590 -0.000021687709 -1189.57394443712 0.000051118788 -1189.57394492605 -0.000000488934 -1189.57394514119 -0.000000215138 -1189.57394563998 -0.000000498793 -1189.57394565988 -0.000000019898 -1189.57394566075 -0.000000000870 -1189.57394566097 -0.000000000222 -1189.57394566102 -0.000000000051 -1189.57394566101 0.000000000015 -1189.57394566 17 1.184453128342e+03 -5.795583971560e+03 1.917487070349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729672. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.95D+02 8.74D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 8.77D+01 1.79D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 4.89D-01 1.08D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 4.01D-04 2.94D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 67 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 5.74D-08 2.24D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 8 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 6.15D-12 2.70D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.16D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 533 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.662 -16.293 193.659 3.205 -18.717 149.080 402.911 -42.630 391.950 -0.446 -65.474 262.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4626S 2018-02-22T22:08:01.000+01:00 -100.69649 -14.02398 -13.98807 -9.97471 -9.96267 -9.94579 -9.94016 -9.93267 -9.91859 -9.91736 -9.91658 -9.91472 -9.91435 -9.90821 -9.90387 -9.90177 -9.89077 -9.88574 -9.87759 -9.17551 -7.00118 -6.98760 -6.98728 -0.88777 -0.83527 -0.80351 -0.75962 -0.72690 -0.71552 -0.69721 -0.68388 -0.66690 -0.66173 -0.60982 -0.58770 -0.56587 -0.55929 -0.54290 -0.53491 -0.51570 -0.47244 -0.46098 -0.44577 -0.43211 -0.42420 -0.41496 -0.41052 -0.40300 -0.39397 -0.38366 -0.38133 -0.37311 -0.36910 -0.35412 -0.34740 -0.34646 -0.34280 -0.33721 -0.33285 -0.32285 -0.31585 -0.31125 -0.30371 -0.29331 -0.28507 -0.27639 -0.26392 -0.26273 -0.24835 -0.23347 -0.21468 -0.20071 -0.17522 -0.05329 -0.04531 -0.04321 -0.02886 -0.00932 0.06751 0.07706 0.08131 0.08921 0.09561 0.09943 0.10662 0.11363 0.11467 0.12264 0.12682 0.13466 0.13690 0.14350 0.15126 0.15353 0.15658 0.16119 0.16759 0.17811 0.18073 0.18190 0.18393 0.18828 0.19707 0.19988 0.21313 0.21914 0.22846 0.23998 0.24381 0.24459 0.25147 0.25678 0.25776 0.26685 0.27905 0.28325 0.28837 0.29271 0.30215 0.30394 0.30877 0.31713 0.32713 0.33700 0.34266 0.34470 0.35410 0.35966 0.36180 0.36884 0.37154 0.37581 0.38365 0.38725 0.39772 0.40225 0.40747 0.40966 0.41097 0.42086 0.42459 0.43374 0.43767 0.44626 0.45232 0.45781 0.47389 0.48236 0.49232 0.50141 0.51897 0.52754 0.53857 0.54682 0.56493 0.57433 0.59117 0.59589 0.60894 0.61683 0.62592 0.63379 0.65014 0.66872 0.68356 0.69378 0.70183 0.72246 0.74095 0.76714 0.78313 0.78949 0.80689 0.82849 0.87870 0.88079 0.89536 0.90256 0.91878 0.92203 0.93321 0.94171 0.96381 0.98635 0.99634 1.01131 1.02593 1.03883 1.05384 1.06687 1.07819 1.09004 1.10017 1.11109 1.12611 1.12775 1.13822 1.15187 1.16916 1.18346 1.20163 1.21909 1.23024 1.27225 1.30214 1.33178 1.37735 1.40157 1.43258 1.46470 1.50849 1.54294 1.62514 5.88127 5.91263 5.91708 8.80982 22.30216 22.33947 22.49971 22.51269 22.52985 22.56260 22.57072 22.58146 22.62083 22.63704 22.64320 22.67634 22.69162 22.71198 22.74379 22.78411 31.55541 31.60437 217.71087 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 Cl N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.068838 -0.162399 -0.120154 -0.203483 -0.401919 0.534645 -0.372048 0.234161 -0.701578 -0.352783 -0.461393 -0.675538 -0.307486 -0.240067 -0.213479 -0.107388 -0.196407 -0.352855 -0.212868 0.176278 0.207600 0.263905 0.214087 0.206998 0.237011 0.218626 0.196833 0.300845 0.231570 0.245212 0.240420 0.211941 0.234874 0.251505 0.252524 0.231185 0.231313 0.229150 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 Cl N N C C C C C C C C C C C C C C C C -0.068838 -0.162399 -0.120154 -0.027205 0.069585 0.534645 0.049037 0.234161 -0.049108 -0.051938 -0.229823 0.022035 -0.072612 0.011438 0.039045 -0.107388 0.034777 -0.121541 0.016283 0.00000 -1.16844263e+00 -7.40026157e-01 5.75097363e-01 2.45661999e+02 -1.62931343e+01 1.93659160e+02 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