Gaussian 09 GINC-KIMIK2019 CBGUSER 000292744 EM64L-G09RevD.01 9-Apr-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 306.16959999999983 0 1 AuxInfo=1/0/N:22,23,21,15,16,20,11,13,14,18,12,19,17,10,9,7,6,8,4,5,2,3,1/E:(1,2)(4,5)(8,9)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1/rA:38OOOO1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;;s6;s1;s2s12;s3s12;s11s13;s11s14;s6s7;s8s17;s9s10s18;s7s9;s1;s2;s3;s15;s16;s6;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28885.inp" -scrdir="/scratch/" chk=000292744.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 000292744 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 2 2 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 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 1 2 2 3 3 4 5 6 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 14 15 16 17 18 20 21 21 21 22 22 22 23 23 23 12 21 13 22 14 23 8 8 11 17 26 17 20 18 19 20 19 37 38 15 16 13 14 15 16 24 25 18 19 27 28 29 30 31 32 33 34 35 36 1.392 1.4585 1.3661 1.4528 1.3649 1.4527 1.2305 1.2314 1.4404 1.3742 1.052 1.3785 1.3593 1.4259 1.3894 1.3536 1.3602 1.0236 1.0138 1.4092 1.3923 1.4167 1.4118 1.4028 1.411 1.0887 1.0944 1.4562 1.4475 1.1063 1.0935 1.0935 1.0942 1.0966 1.093 1.0956 1.0957 1.0929 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 12 13 14 11 11 17 17 4 4 5 19 19 19 37 6 6 15 1 1 13 2 2 12 3 3 12 11 11 13 11 11 14 6 6 7 8 8 17 9 9 10 7 7 9 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 17 26 26 20 5 18 18 20 37 38 38 15 16 16 13 14 14 12 15 15 12 16 16 13 24 24 14 25 25 7 18 18 17 19 19 10 18 18 9 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 112.3099 119.1745 119.2205 128.4567 114.427 117.0718 118.8192 121.7056 118.9491 119.3453 117.5224 121.804 120.0536 118.1419 114.6064 124.3106 121.0632 120.762 121.0245 118.1754 127.078 111.9664 120.9546 127.2181 111.578 121.2009 119.2719 122.2665 118.4544 119.1467 122.5938 118.2498 118.965 120.7107 120.3226 122.9438 120.885 116.1711 114.9045 121.4201 123.6753 125.7419 116.8241 117.4339 110.1828 110.1626 102.2669 110.67 111.639 111.6337 101.779 108.7328 111.3888 111.7471 111.8095 111.015 111.3514 108.792 101.7527 111.0346 111.7868 111.7526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 12 12 12 22 22 13 13 13 23 23 14 14 14 17 17 26 26 11 11 26 26 20 20 17 17 4 4 5 5 20 20 19 19 37 37 38 38 6 6 16 16 6 6 15 15 1 1 14 14 1 1 13 13 2 2 12 12 3 3 12 12 6 6 7 7 8 8 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 12 12 21 21 21 13 13 22 22 22 14 14 23 23 23 11 11 11 11 17 17 17 17 17 17 20 20 18 18 18 18 19 19 20 20 19 19 19 19 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 13 14 28 29 30 12 15 31 32 33 12 16 34 35 36 15 16 15 16 7 18 7 18 6 18 9 27 17 19 17 19 10 18 7 27 9 18 9 18 13 24 13 24 14 25 14 25 2 15 2 15 3 16 3 16 11 24 11 24 11 25 11 25 8 19 8 19 9 10 9 10 -90.8898 91.3944 61.0547 -61.33 179.8699 -13.6256 166.7384 -157.4829 84.459 -38.191 12.3496 -168.2824 39.0049 -83.6857 158.2383 -160.4299 21.1811 17.0478 -161.3412 0.3442 179.8623 -177.0767 2.4414 179.3877 -0.1322 0.4178 -179.6511 179.3107 -0.798 -0.7716 179.1197 179.7301 -0.307 -0.1947 179.8745 179.8904 -0.0715 0.1677 -179.7942 -176.7003 4.2883 1.7462 -177.2651 176.7213 -4.4282 -1.5688 177.2818 -1.9459 177.6605 175.8337 -4.5599 1.8381 -177.4748 -175.9354 4.7517 -178.9447 0.1045 1.3939 -179.5569 178.833 -0.0677 -1.7554 179.3439 0.0677 -179.8284 179.5792 -0.3169 -179.3556 0.6039 0.5428 -179.4977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 228 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= 14196 NPrTT= 73681 LenC2= 11638 LenP2D= 36610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.71D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00370 0.00614 0.00803 0.00941 0.01089 0.01392 0.01441 0.01497 0.01627 0.01788 0.01843 0.01882 0.01911 0.01940 0.01989 0.02002 0.02030 0.02074 0.02100 0.02176 0.02186 0.02219 0.02269 0.02348 0.02889 0.03122 0.05193 0.09987 0.10000 0.10106 0.10138 0.10622 0.10674 0.10967 0.14055 0.15680 0.15879 0.15895 0.15982 0.16001 0.16007 0.16019 0.16027 0.16055 0.16081 0.16115 0.16269 0.16379 0.16810 0.22235 0.23045 0.23206 0.23518 0.23733 0.24268 0.24527 0.24718 0.24992 0.25001 0.25025 0.25028 0.25490 0.26322 0.30561 0.31661 0.33049 0.33529 0.34012 0.34081 0.34114 0.34206 0.34285 0.34310 0.34371 0.34415 0.34681 0.34961 0.35367 0.35818 0.36717 0.37252 0.37949 0.38840 0.39130 0.39643 0.41640 0.42159 0.43692 0.43962 0.44733 0.45265 0.45391 0.46043 0.46605 0.47238 0.48098 0.48764 0.50841 0.52604 0.53078 0.53439 0.54766 0.57886 0.61376 0.67554 0.90316 1.17604 RFO step: Lambda=-7.46266817D-08. 1 2 0.00147579 0.00000093 0.00000051 0.00000003 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 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 2.67348 2.80833 2.66863 2.80159 2.65540 2.79779 2.47751 2.49276 2.68493 2.58500 1.96962 2.60095 2.56119 2.70377 2.60785 2.56070 2.56881 1.93992 1.92756 2.68836 2.67751 2.69277 2.69115 2.65400 2.66842 2.06939 2.05813 2.76799 2.74508 2.06865 2.08762 2.08849 2.07993 2.07952 2.08662 2.09083 2.09196 2.08323 2.07966 1.98037 2.01046 2.04377 2.29064 2.04264 1.94990 2.04915 2.08809 2.10273 2.09236 2.03390 2.07177 2.04217 2.16924 2.01117 2.17847 2.09339 2.11462 2.09806 2.07048 2.11845 2.05498 2.10727 2.13986 2.02994 2.11000 2.09489 2.12168 2.06662 2.08872 2.10368 2.09063 2.08713 2.09955 2.09651 2.13839 2.10665 2.03815 2.01638 2.11373 2.15307 2.23491 2.02421 2.02406 1.92610 1.91744 1.84135 1.92557 1.92890 1.92291 1.83659 1.93643 1.91853 1.93143 1.91797 1.92134 1.91788 1.93802 1.83124 1.92512 1.91627 1.93330 -1.23858 1.89617 1.04073 -1.08629 3.12462 -1.10238 2.11446 3.10376 1.01419 -1.11509 0.96852 -2.26074 1.11805 -1.01661 -3.10608 -3.14130 -0.01911 -0.00453 3.11766 -0.00557 3.13601 3.14064 -0.00096 -3.13716 0.00445 -0.00127 3.14002 -3.13901 0.00220 0.00204 -3.13994 -3.13883 0.00251 -0.00229 3.13960 3.14039 -0.00094 -0.00132 3.14053 -3.13489 0.00579 0.02509 -3.11742 3.12995 0.00714 -0.03190 3.12847 0.01409 3.07819 -3.12077 -0.05667 -0.03516 -3.08517 3.09976 0.04975 3.08667 -0.05404 0.01982 -3.12088 -3.06150 0.06145 -0.00596 3.11699 -0.00443 3.13754 3.13715 -0.00407 -3.14076 0.00057 0.00047 -3.14139 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00010 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00006 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00004 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 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0.00001 -0.00002 -0.00008 -0.00008 -0.00003 -0.00003 0.00002 -0.00001 0.00004 0.00001 0.00005 0.00005 0.00006 0.00005 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00003 0.00001 0.00002 -0.00005 -0.00004 0.00011 0.00004 0.00006 0.00000 -0.00005 -0.00006 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00011 0.00005 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00008 0.00006 -0.00009 0.00003 0.00006 -0.00004 0.00015 -0.00008 -0.00007 -0.00001 -0.00002 -0.00003 0.00005 0.00006 -0.00006 0.00001 -0.00005 0.00008 -0.00003 -0.00009 0.00002 0.00007 0.00007 -0.00005 0.00001 -0.00006 0.00002 0.00004 0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00007 -0.00001 -0.00006 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00001 0.00005 -0.00006 -0.00003 -0.00003 -0.00002 0.00007 0.00009 -0.00006 -0.00006 0.00012 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0.00005 -0.00006 0.00002 0.00005 -0.00003 0.00012 -0.00007 -0.00005 -0.00001 -0.00003 -0.00003 0.00006 0.00005 -0.00004 -0.00001 -0.00003 0.00008 -0.00005 -0.00011 0.00002 0.00009 0.00010 -0.00008 0.00001 -0.00006 0.00001 0.00005 0.00003 -0.00006 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00006 -0.00005 -0.00003 -0.00001 0.00000 0.00005 0.00006 -0.00006 -0.00005 0.00010 0.00000 -0.00003 -0.00008 -0.00005 0.00006 0.00110 0.00120 0.00013 0.00003 0.00005 -0.00124 -0.00119 -0.00010 -0.00018 -0.00015 -0.00051 -0.00017 -0.00057 -0.00054 -0.00060 0.00130 0.00173 0.00106 0.00149 -0.00031 0.00005 -0.00009 0.00027 0.00013 -0.00023 0.00017 0.00013 -0.00035 -0.00027 -0.00014 -0.00006 -0.00006 -0.00002 -0.00004 0.00000 -0.00001 -0.00005 0.00004 0.00000 0.00024 0.00034 -0.00017 -0.00007 -0.00039 -0.00061 0.00007 -0.00015 0.00027 0.00022 0.00017 0.00012 0.00003 -0.00032 0.00013 -0.00023 0.00002 -0.00008 0.00007 -0.00003 -0.00021 0.00001 0.00013 0.00035 -0.00011 -0.00018 0.00026 0.00018 -0.00013 -0.00008 -0.00005 0.00000 2.67340 2.80826 2.66879 2.80163 2.65545 2.79776 2.47744 2.49267 2.68490 2.58498 1.96965 2.60097 2.56121 2.70365 2.60791 2.56069 2.56882 1.93993 1.92756 2.68841 2.67749 2.69278 2.69112 2.65396 2.66842 2.06938 2.05814 2.76796 2.74504 2.06866 2.08761 2.08848 2.07994 2.07950 2.08661 2.09085 2.09197 2.08321 2.07966 1.98036 2.01033 2.04382 2.29058 2.04265 1.94995 2.04912 2.08820 2.10267 2.09231 2.03389 2.07174 2.04214 2.16930 2.01122 2.17843 2.09338 2.11459 2.09814 2.07043 2.11834 2.05499 2.10736 2.13996 2.02986 2.11001 2.09482 2.12169 2.06667 2.08875 2.10362 2.09066 2.08713 2.09952 2.09654 2.13840 2.10663 2.03815 2.01642 2.11373 2.15304 2.23493 2.02419 2.02407 1.92609 1.91748 1.84133 1.92563 1.92885 1.92288 1.83658 1.93643 1.91857 1.93149 1.91792 1.92130 1.91798 1.93802 1.83121 1.92504 1.91622 1.93337 -1.23747 1.89738 1.04086 -1.08626 3.12467 -1.10362 2.11327 3.10366 1.01401 -1.11524 0.96801 -2.26091 1.11748 -1.01715 -3.10668 -3.14000 -0.01738 -0.00347 3.11915 -0.00589 3.13605 3.14056 -0.00069 -3.13703 0.00421 -0.00110 3.14015 -3.13936 0.00193 0.00190 -3.14000 -3.13889 0.00250 -0.00233 3.13960 3.14038 -0.00100 -0.00128 3.14053 -3.13465 0.00614 0.02492 -3.11748 3.12957 0.00653 -0.03183 3.12832 0.01436 3.07841 -3.12060 -0.05655 -0.03513 -3.08549 3.09989 0.04953 3.08669 -0.05412 0.01990 -3.12091 -3.06172 0.06146 -0.00583 3.11734 -0.00453 3.13736 3.13741 -0.00389 -3.14088 0.00049 0.00042 -3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000016 0.007385 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.187042e-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 1 2 2 3 3 4 5 6 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 14 15 16 17 18 20 21 21 21 22 22 22 23 23 23 12 21 13 22 14 23 8 8 11 17 26 17 20 18 19 20 19 37 38 15 16 13 14 15 16 24 25 18 19 27 28 29 30 31 32 33 34 35 36 1.4147 1.4861 1.4122 1.4825 1.4052 1.4805 1.311 1.3191 1.4208 1.3679 1.0423 1.3764 1.3553 1.4308 1.38 1.3551 1.3594 1.0266 1.02 1.4226 1.4169 1.425 1.4241 1.4044 1.4121 1.0951 1.0891 1.4648 1.4526 1.0947 1.1047 1.1052 1.1007 1.1004 1.1042 1.1064 1.107 1.1024 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 12 13 14 11 11 17 17 4 4 5 19 19 19 37 6 6 15 1 1 13 2 2 12 3 3 12 11 11 13 11 11 14 6 6 7 8 8 17 9 9 10 7 7 9 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 17 26 26 20 5 18 18 20 37 38 38 15 16 16 13 14 14 12 15 15 12 16 16 13 24 24 14 25 25 7 18 18 17 19 19 10 18 18 9 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 113.4671 115.1911 117.0995 131.2441 117.0344 111.721 117.4078 119.6385 120.4778 119.8837 116.5341 118.7036 117.0078 124.2886 115.2314 124.8171 119.9422 121.1587 120.2103 118.6299 121.3783 117.7415 120.7375 122.6048 116.3071 120.8942 120.0281 121.5635 118.4083 119.6749 120.5319 119.7845 119.5835 120.2954 120.1212 122.5207 120.7021 116.7772 115.5303 121.108 123.3617 128.0511 115.9787 115.9703 110.3571 109.8613 105.5015 110.3268 110.518 110.1747 105.2289 110.9491 109.9235 110.6629 109.8917 110.0849 109.8862 111.0406 104.9225 110.3011 109.7942 110.7701 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 21 21 12 12 12 22 22 13 13 13 23 23 14 14 14 17 17 26 26 11 11 26 26 20 20 17 17 4 4 5 5 20 20 19 19 37 37 38 38 6 6 16 16 6 6 15 15 1 1 14 14 1 1 13 13 2 2 12 12 3 3 12 12 6 6 7 7 8 8 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 12 12 21 21 21 13 13 22 22 22 14 14 23 23 23 11 11 11 11 17 17 17 17 17 17 20 20 18 18 18 18 19 19 20 20 19 19 19 19 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 13 14 28 29 30 12 15 31 32 33 12 16 34 35 36 15 16 15 16 7 18 7 18 6 18 9 27 17 19 17 19 10 18 7 27 9 18 9 18 13 24 13 24 14 25 14 25 2 15 2 15 3 16 3 16 11 24 11 24 11 25 11 25 8 19 8 19 9 10 9 -70.9652 108.6428 59.6294 -62.2397 179.0275 -63.1619 121.1497 177.8324 58.1086 -63.8897 55.4919 -129.5308 64.0595 -58.2476 -177.9656 -179.9832 -1.0949 -0.2596 178.6287 -0.3194 179.6799 179.9456 -0.0551 -179.7459 0.2548 -0.073 179.9099 -179.8519 0.126 0.1167 -179.9054 -179.8417 0.144 -0.131 179.8861 179.9313 -0.054 -0.0756 179.9391 -179.6158 0.3318 1.4375 -178.6149 179.3331 0.4089 -1.8275 179.2484 0.8071 176.3671 -178.807 -3.247 -2.0146 -176.7671 177.6032 2.8507 176.8532 -3.0961 1.1358 -178.8135 -175.4113 3.521 -0.3417 178.5906 -0.2537 179.7676 179.7456 -0.2331 -179.952 0.0325 0.0271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.16959999999983 AuxInfo=1/0/N:22,23,21,15,16,20,11,13,14,18,12,19,17,10,9,7,6,8,4,5,2,3,1/E:(1,2)(4,5)(8,9)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1/rA:38OOOO1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;;s6;s1;s2s12;s3s12;s11s13;s11s14;s6s7;s8s17;s9s10s18;s7s9;s1;s2;s3;s15;s16;s6;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.954526 0.000000 2.956991 4.957201 0.000000 9.760457 8.273480 8.801669 0.000000 7.878961 6.187803 7.371153 2.150232 0.000000 5.646171 4.686925 4.800158 4.161518 2.606795 0.000000 6.576179 6.486912 4.655930 4.749562 4.199158 2.371396 0.000000 8.532868 7.121981 7.616827 1.230547 1.231444 2.933442 3.777009 0.000000 8.990165 8.714238 6.940672 4.157700 4.768789 4.190253 2.414482 3.773087 0.000000 10.402584 9.541423 8.750291 2.587744 4.165008 4.924062 4.148954 2.935067 2.317747 0.000000 4.212434 3.606290 3.590176 5.594402 3.896111 1.440360 2.938642 4.364293 5.187296 6.259746 0.000000 1.392001 2.491446 2.487476 8.380297 6.533538 4.255670 5.278042 7.151201 7.684313 9.026063 2.820714 0.000000 2.441755 1.366147 3.727762 7.614219 5.627277 3.697832 5.273593 6.408087 7.580490 8.605355 2.426257 1.416738 0.000000 2.440651 3.727382 1.364943 7.901796 6.289356 3.771138 4.224507 6.683818 6.626352 8.186372 2.417183 1.411836 2.426791 0.000000 3.725227 2.295180 4.162264 6.216328 4.242438 2.398073 4.284712 5.013686 6.450194 7.287776 1.409191 2.453443 1.402779 2.806898 0.000000 3.733217 4.170774 2.295755 6.559772 5.085539 2.504747 2.883393 5.356214 5.283519 6.777995 1.392256 2.459282 2.813878 1.410975 2.439030 0.000000 6.658707 5.992163 5.264294 3.633110 2.825220 1.374238 1.378481 2.532157 2.816639 3.746384 2.534804 5.279998 4.929136 4.506911 3.701698 3.107721 0.000000 8.035380 7.079373 6.704166 2.290418 2.295794 2.460253 2.459148 1.425894 2.474325 2.475599 3.840056 6.646786 6.149119 5.942687 4.820804 4.546075 1.456152 0.000000 9.090716 8.388142 7.398403 2.769525 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35.8769 -63.5053 -27.5796 74.6020 -26.1742 -27.4187 19.6593 1.9653 7.1537 -2.0101 -7951.2553 -2308.3860 -349.2502 302.5628 -266.7097 325.9471 -17.6050 -243.3106 -24.6755 -2163.1197 -1710.6730 -436.8778 72.6661 -92.6411 92.7706 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 0 306.16959999999983 AuxInfo=1/0/N:22,23,21,15,16,20,11,13,14,18,12,19,17,10,9,7,6,8,4,5,2,3,1/E:(1,2)(4,5)(8,9)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1/rA:38OOOO1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;;s6;s1;s2s12;s3s12;s11s13;s11s14;s6s7;s8s17;s9s10s18;s7s9;s1;s2;s3;s15;s16;s6;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892313 0.000000 2.893698 4.952476 0.000000 9.834453 8.362208 9.047473 0.000000 7.810151 6.119829 7.477334 2.273622 0.000000 5.675132 4.809278 4.906533 4.234269 2.603128 0.000000 6.676102 6.702202 4.819111 4.843279 4.250754 2.371624 0.000000 8.532893 7.165307 7.762443 1.311041 1.319110 2.924117 3.781378 0.000000 9.109800 8.926310 7.162295 4.219370 4.846999 4.196130 2.436607 3.768868 0.000000 10.470707 9.671677 8.963147 2.613494 4.250347 4.923395 4.168551 2.932228 2.317176 0.000000 4.258472 3.721126 3.698763 5.636666 3.821392 1.420802 2.986890 4.325847 5.233092 6.267769 0.000000 1.414746 2.473921 2.481759 8.433288 6.445534 4.261945 5.362596 7.128750 7.782531 9.071572 2.844764 0.000000 2.473486 1.412180 3.758545 7.613330 5.474686 3.703334 5.381661 6.346449 7.680136 8.626472 2.448667 1.424952 0.000000 2.461114 3.756310 1.405176 8.006824 6.267253 3.781028 4.285276 6.700070 6.719661 8.255246 2.445915 1.424096 2.450140 0.000000 3.755548 2.411037 4.228460 6.208899 4.084184 2.401200 4.382625 4.943964 6.530282 7.294798 1.422621 2.459397 1.404436 2.826305 0.000000 3.755860 4.243751 2.393153 6.680649 5.095544 2.514957 2.922267 5.385610 5.357122 6.843301 1.416876 2.467188 2.832827 1.412068 2.458362 0.000000 6.709613 6.142811 5.406308 3.729059 2.876916 1.367922 1.376366 2.538890 2.828343 3.761449 2.540183 5.311646 4.965421 4.537935 3.733721 3.134572 0.000000 8.079478 7.199772 6.870365 2.380918 2.380729 2.457285 2.462378 1.430773 2.466986 2.475845 3.834843 6.669483 6.156054 5.982863 4.818956 4.588304 1.464755 0.000000 9.173298 8.550516 7.604404 2.839920 3.705718 3.745967 2.811917 2.505915 1.380016 1.359357 5.022534 7.784759 7.430324 6.918840 6.146326 5.508025 2.484523 1.452635 0.000000 7.941968 8.056671 5.850014 4.950362 4.969295 3.589447 1.355322 4.166665 1.355062 3.543971 4.339149 6.665302 6.735808 5.509677 5.725173 4.202866 2.334237 2.736055 2.326246 0.000000 1.486103 3.179346 3.794688 10.407995 8.353929 6.363836 7.447525 9.129548 9.841968 11.136393 5.006680 2.425798 3.128820 3.443948 4.387052 4.628003 7.425684 8.748276 9.865089 8.704842 0.000000 3.069809 1.482537 5.447045 9.366954 7.135240 5.848607 7.650485 8.187072 9.898201 10.679882 4.733317 3.092439 2.444261 4.415034 3.513327 5.093280 7.153350 8.222025 9.555862 8.995061 3.600773 0.000000 2.976802 5.429126 1.480526 10.173854 8.561564 6.037896 5.974798 8.890273 8.270084 10.097350 4.793957 3.080591 4.431029 2.462087 5.134266 3.575253 6.570382 8.022168 8.745102 6.953285 4.081190 5.532008 0.000000 4.623392 2.599303 5.323453 5.766311 3.521524 2.625222 4.905214 4.590003 6.806946 7.220304 2.203171 3.439328 2.152907 3.921094 1.095076 3.460479 3.983705 4.787160 6.205747 6.190154 5.122909 3.695991 6.201761 0.000000 4.627838 5.332793 2.595806 6.622956 5.362949 2.790754 2.232677 5.386320 4.623242 6.369790 2.182109 3.449899 3.921929 2.169789 3.449064 1.089117 2.904039 4.347930 5.010841 3.363687 5.488827 6.154676 3.791207 4.369930 0.000000 6.164718 4.792205 5.783369 3.690329 1.712600 1.042276 3.257051 2.417440 4.692843 4.931241 2.109787 4.777765 3.929416 4.555510 2.526541 3.418078 2.003212 2.510130 3.947900 4.337407 6.773946 5.846904 6.870610 2.289087 3.814954 0.000000 8.146091 8.620240 5.762171 6.020002 6.041158 4.450595 2.082071 5.261339 2.081747 4.397112 4.965620 6.969510 7.247957 5.688103 6.385678 4.526254 3.310470 3.830738 3.306071 1.094684 8.923904 9.507848 6.790576 6.975459 3.529725 5.291910 0.000000 2.138018 2.529529 4.566862 10.082911 7.952891 6.234892 7.622355 8.841594 9.964625 11.051312 4.963245 2.705737 2.870026 3.918381 4.093639 4.898073 7.403330 8.628084 9.837305 8.921140 1.104719 3.127163 4.985727 4.629253 5.856336 6.482043 9.263367 0.000000 2.132119 3.868737 3.510123 10.289882 8.351946 6.266119 7.112050 9.018865 9.456154 10.842157 4.964821 2.718165 3.542924 3.349632 4.587664 4.451076 7.203797 8.536659 9.564199 8.301631 1.105182 4.542802 4.058228 5.388806 5.180893 6.762759 8.455872 1.813852 0.000000 2.072258 3.953781 4.425898 11.483773 9.413322 7.417174 8.438921 10.202100 10.849205 12.197294 6.038885 3.324769 4.079949 4.302831 5.402019 5.582611 8.470109 9.811029 10.913988 9.678394 1.100651 4.039317 4.395607 6.115271 6.401004 7.832111 9.838613 1.812234 1.808841 0.000000 3.872791 2.065417 6.437798 9.982412 7.720377 6.683234 8.603712 8.854555 10.810060 11.466607 5.642024 4.052074 3.331915 5.423380 4.327582 6.094754 8.022803 9.015594 10.390414 9.953416 4.076049 1.100434 6.515248 4.316133 7.170956 6.566075 10.504707 3.407133 5.058990 4.370581 0.000000 2.378257 2.141903 4.942040 10.056791 7.868177 6.283178 7.827681 8.829233 10.166442 11.159450 5.027678 2.829326 2.728823 4.142421 4.001381 5.079548 7.517440 8.704197 9.967660 9.156236 3.047122 1.104194 4.804441 4.431034 6.091523 6.447419 9.551325 2.872906 4.068336 3.293164 1.813211 0.000000 3.727830 2.130729 5.712978 8.974581 6.792948 5.648446 7.470374 7.832867 9.625496 10.320363 4.663306 3.500137 2.756764 4.628682 3.512698 5.120564 6.918368 7.912532 9.238285 8.783841 4.524986 1.106421 5.741563 3.594151 6.135684 5.594148 9.334876 4.147082 5.414457 4.993262 1.806556 1.811769 0.000000 3.561516 5.657012 2.128953 9.933994 8.389267 5.929409 5.812842 8.678442 8.028586 9.826019 4.784883 3.453648 4.628002 2.783014 5.188752 3.635874 6.402838 7.808319 8.498620 6.749319 4.862261 5.623096 1.107016 6.212585 3.780977 6.752035 6.599497 5.661678 4.972982 5.203319 6.660411 4.956685 5.618361 0.000000 2.261760 4.941927 2.139906 10.661808 8.886822 6.458416 6.738185 9.359947 9.103815 10.813803 5.111428 2.832364 4.185336 2.757026 5.149190 4.076478 7.171833 8.620056 9.466408 7.812505 3.356649 4.876137 1.102397 6.165898 4.526877 7.187232 7.738901 4.294635 3.547838 3.497007 5.780109 4.020079 5.204623 1.813170 0.000000 3.834800 6.436201 2.059666 10.918444 9.416803 6.844111 6.479827 9.652212 8.666149 10.632470 5.663341 4.056157 5.441435 3.336720 6.114566 4.347422 7.237992 8.684776 9.280751 7.319895 4.719845 6.561484 1.100510 7.197903 4.358609 7.734323 7.000652 5.715428 4.531747 4.908198 7.509944 5.783019 6.817183 1.806026 1.812967 0.000000 10.739729 9.665650 9.475611 1.848686 3.859272 5.080676 4.788061 2.580876 3.254619 1.026561 6.485410 9.327869 8.732817 8.645138 7.354970 7.243339 4.108877 2.669623 2.059636 4.377408 11.369890 10.676212 10.614364 7.126910 6.904805 4.873711 5.308417 11.188059 11.132697 12.444117 11.394027 11.246738 10.290301 10.342920 11.258631 11.223020 0.000000 11.193793 10.559804 9.493281 3.579411 5.266812 5.768606 4.677633 3.949917 2.440639 1.020022 7.059102 9.812015 9.462471 8.901805 8.163675 7.497370 4.520645 3.372656 2.036570 3.789346 11.874203 11.559684 10.609836 8.156184 6.909976 5.870948 4.445033 11.848886 11.530435 12.923186 12.377162 11.990283 11.202902 10.326266 11.390925 11.066099 1.809441 0.000000 0.5083287 0.1230281 0.1018426 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= 249 249 249 249 249 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 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 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= 14196 NPrTT= 73681 LenC2= 11608 LenP2D= 36436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.21D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 248 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1152.28608977757 -1152.36482076287 -0.078730985299 -1149.90890908513 2.455911677740 -1152.45844445314 -2.549535368012 -1152.57041109412 -0.111966640986 -1152.56832954022 0.002081553900 -1152.62860342658 -0.060273886359 -1152.66452647458 -0.035923047993 -1152.70071306319 -0.036186588615 -1152.70439781285 -0.003684749662 -1152.70466689347 -0.000269080612 -1152.70473360488 -0.000066711411 -1152.70474294360 -0.000009338724 -1152.70470785945 0.000035084150 -1152.70469942434 0.000008435107 -1152.70470972720 -0.000010302860 -1152.70471004548 -0.000000318276 -1152.70471021367 -0.000000168189 -1152.70471025752 -0.000000043848 -1152.70471026057 -0.000000003055 -1152.70471026094 -0.000000000365 -1152.70471026097 -0.000000000029 -1152.70471026100 -0.000000000040 -1152.70471026 23 1.148746747773e+03 -6.540324048699e+03 2.316737043838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38465519e+00 -6.50298279e-01 -1.50115829e-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 8 8 8 8 8 7 7 7 7 7 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 0.011628648 -0.002711191 0.003955736 0.007120786 0.011158129 0.000719567 0.002519204 -0.011889553 -0.004089016 -0.091016995 0.035717562 -0.012657102 0.080755373 0.060240690 -0.003244398 0.010353400 0.003822076 0.001088887 0.003742254 -0.003240471 0.000037662 0.007774511 -0.071860435 0.012179170 -0.006247418 -0.000121345 -0.000642313 -0.009487305 0.007685435 -0.001754544 -0.019166411 0.012258875 -0.001365856 -0.011763379 0.001843682 0.005971119 -0.019770041 -0.001018817 -0.003676300 -0.021643807 0.011675566 -0.000863846 -0.002180693 -0.006116408 -0.002745469 0.000043944 -0.010348433 -0.002689068 0.000620226 0.003587914 -0.000426028 0.000672295 -0.022801090 0.003826509 0.000393566 -0.006637609 0.001136903 0.002275098 0.010255187 -0.001550503 0.008476145 -0.003243911 0.007940149 0.000145533 0.010025466 0.008154661 -0.004041280 -0.011850131 0.003709005 -0.000918434 0.002970075 0.000851693 0.001809327 0.004885779 0.002029830 -0.006955971 -0.017452195 0.001908385 -0.001427157 0.007928477 -0.001285570 0.000774562 0.006739769 -0.006034382 -0.001105803 -0.003492937 -0.008290201 0.006934061 0.000392013 -0.007518575 0.008193516 0.001483646 0.001763346 0.009623326 0.000555189 -0.001125794 0.003170139 -0.000392409 0.002516948 0.002987586 -0.001882157 0.002080003 0.008887564 -0.003332939 -0.002342410 0.007038188 -0.004778341 0.000160168 0.007960683 -0.000035699 0.000441250 0.001824760 -0.010019459 0.001830385 0.091016995 0.016336746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1152.73876200819 -1152.73878421641 -0.000022208225 -1152.73878396789 0.000000248529 -1152.73878433269 -0.000000364801 -1152.73878434920 -0.000000016516 -1152.73878439553 -0.000000046325 -1152.73878439732 -0.000000001792 -1152.73878439740 -0.000000000079 -1152.73878439744 -0.000000000038 -1152.73878439738 0.000000000054 -1152.73878440 10 1.147673125642e+03 -6.496761907876e+03 2.295635731491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800453 -18.800445 -18.791932 -18.788296 -18.782498 -14.214599 -14.058664 -14.043487 -14.015883 -14.014325 -10.026657 -10.023100 -9.989564 -9.985193 -9.971822 -9.970513 -9.967969 -9.966861 -9.947440 -9.944968 -9.937793 -9.915263 -9.904309 -1.103470 -0.975517 -0.958295 -0.949559 -0.947147 -0.943250 -0.906501 -0.871866 -0.813027 -0.788476 -0.774168 -0.700975 -0.694277 -0.667920 -0.649597 -0.628623 -0.626400 -0.605097 -0.599350 -0.560865 -0.555712 -0.535970 -0.516336 -0.502977 -0.482390 -0.476379 -0.473263 -0.473061 -0.466164 -0.451431 -0.439186 -0.425233 -0.422444 -0.415923 -0.412377 -0.407314 -0.404424 -0.399346 -0.393143 -0.387063 -0.379218 -0.377366 -0.373473 -0.349236 -0.339767 -0.320205 -0.310059 -0.304248 -0.290841 -0.279160 -0.270084 -0.264425 -0.255840 -0.254817 -0.250094 -0.237289 -0.229886 -0.227737 -0.219560 -0.204395 -0.194656 -0.138112 -0.070495 -0.061034 -0.039586 -0.024780 0.016701 0.044760 0.048597 0.055260 0.063325 0.065957 0.082034 0.089758 0.099707 0.107173 0.109732 0.116967 0.121130 0.128889 0.133496 0.137943 0.148966 0.150223 0.155145 0.163292 0.166251 0.170207 0.176879 0.181428 0.183223 0.194567 0.199239 0.203448 0.205657 0.215197 0.223160 0.225227 0.228577 0.231452 0.236375 0.241816 0.247315 0.258359 0.267539 0.276620 0.281071 0.283811 0.288319 0.295595 0.299353 0.303241 0.306691 0.310006 0.314297 0.318840 0.326329 0.330349 0.343841 0.349817 0.354150 0.359766 0.374935 0.383823 0.386553 0.395131 0.403724 0.409034 0.411106 0.414674 0.424095 0.429856 0.447683 0.451901 0.467791 0.474951 0.492199 0.500118 0.502779 0.511401 0.523304 0.540245 0.542836 0.551501 0.563271 0.575962 0.584430 0.588534 0.592519 0.609342 0.613692 0.631128 0.631557 0.640737 0.680945 0.682536 0.704756 0.713734 0.728656 0.732590 0.740058 0.747301 0.783340 0.790972 0.802502 0.816669 0.818011 0.825616 0.860679 0.874741 0.891983 0.893730 0.898565 0.904192 0.917008 0.923101 0.935074 0.943648 0.953331 0.971682 0.987123 1.001683 1.009190 1.034514 1.058133 1.064249 1.077355 1.080608 1.094384 1.107809 1.121288 1.126408 1.133984 1.142162 1.151140 1.161809 1.169041 1.171649 1.187339 1.199331 1.209242 1.254319 1.306200 1.336253 1.357326 1.388313 1.441428 1.470138 1.560930 1.597640 1.705568 1.747689 1.760670 1.779329 22.262441 22.337217 22.459410 22.512350 22.525967 22.528892 22.542493 22.572681 22.578321 22.644516 22.654441 22.703244 22.782602 31.344457 31.437244 31.494881 31.517639 31.554291 41.456823 41.535278 41.553660 41.557759 41.573196 29.116285 29.117714 29.117575 29.117448 29.117244 22.047462 22.043384 22.044623 22.045473 22.044698 15.956844 15.956483 15.953829 15.955398 15.955518 15.955600 15.956595 15.954948 15.958496 15.958505 15.958454 15.952880 15.952361 2.442085 2.407376 2.538603 2.649637 2.646410 1.865699 2.033579 1.962314 2.075366 1.902280 1.840637 1.843995 1.732485 1.898357 1.647442 1.652155 1.635015 1.819897 1.915047 1.665574 1.616794 1.567834 1.726419 1.963790 1.840658 1.650854 1.883819 1.577771 1.875814 1.687682 1.795609 1.567693 1.250982 1.985961 1.314903 1.213530 1.485893 1.287111 1.487498 1.245602 1.266584 1.293692 1.327491 1.353631 1.269927 1.462632 1.917717 1.756638 1.642011 2.220032 2.418454 2.007652 2.192691 2.099968 2.483795 1.801280 2.034939 2.154906 2.028431 1.804803 1.861304 2.420069 1.882709 1.930943 1.652123 1.934177 2.050980 2.716329 2.205776 2.039288 1.756186 2.261654 1.936374 1.819627 1.544382 2.381472 1.529479 1.329949 2.087788 1.455320 1.750207 1.763183 1.591412 1.374212 1.229391 1.837495 1.719158 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2.714980 2.778755 2.923939 2.937800 3.271668 3.250213 3.839524 3.782363 3.389575 3.849368 4.103872 4.815483 5.365137 5.365635 5.375760 5.443809 57.408942 57.411863 57.397969 57.391893 57.391654 57.392407 57.404190 57.408482 57.407126 57.389260 57.395194 57.399166 57.385101 80.065934 80.071188 80.071110 80.073138 80.070940 105.851089 105.843358 105.838459 105.840124 105.840053 1.147673125642D+03 PT9238.100S Mon Apr 9 19:48:59 2018 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 O O O O O N N N N N 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 -0.298920 -0.258717 -0.252341 -0.245582 -0.247113 -0.481141 -0.099398 0.078895 -0.077237 -0.607165 0.577377 -0.032924 0.306668 0.285181 -0.678885 -0.496269 0.194015 0.024207 0.180800 -0.333617 -0.529001 -0.511863 -0.512187 0.268291 0.324530 0.377341 0.245586 0.227512 0.227452 0.237836 0.230669 0.217076 0.250203 0.250196 0.215222 0.231002 0.376278 0.336021 0.00000 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0.31919 1.15962 0.83054 0.88556 0.65864 0.93563 0.98917 0.99213 0.02245 0.16537 0.31247 1.15974 0.83033 0.88790 0.73648 1.07110 0.96061 0.90617 0.15455 0.04907 0.31509 1.15912 0.83122 0.82918 0.75135 0.95925 1.04280 1.13860 0.18090 0.22208 0.48642 1.17436 0.81407 0.76265 0.32208 0.80883 0.95137 0.81909 -0.08450 -0.30312 0.20492 1.17435 0.81392 0.75684 0.36208 0.76329 0.92697 0.86595 -0.00911 0.09249 0.23399 1.17442 0.81390 0.76552 0.33622 0.88504 0.82801 0.82817 -0.13486 -0.05435 0.20968 1.17443 0.81385 0.76546 0.36666 0.94172 0.78093 0.81260 -0.15087 -0.01765 0.21096 1.17428 0.81402 0.74116 0.60667 0.90519 0.93122 0.81105 0.26967 0.19083 0.25828 1.17430 0.81394 0.74720 0.59526 0.92556 0.93208 0.78700 0.10250 0.18571 0.23502 1.17437 0.81410 0.77304 0.27241 0.88070 0.88473 0.79112 0.04710 -0.01366 0.17863 1.17415 0.81410 0.74331 0.37920 0.91622 0.77467 0.94012 -0.02316 -0.03452 0.24858 1.17444 0.81407 0.78034 0.25737 0.88104 0.89557 0.76215 0.03743 0.03708 0.17892 1.17448 0.81417 0.78859 0.46526 0.85559 0.97570 0.72507 0.20638 0.14389 0.19633 1.17439 0.81429 0.74727 0.69802 0.91317 0.96093 0.74809 0.18034 0.18900 0.09820 1.17438 0.81431 0.74710 0.69683 0.85344 0.98398 0.78856 0.15055 0.20217 0.11580 1.17437 0.81431 0.74796 0.69436 0.85883 0.92752 0.84048 0.14438 0.18006 0.14317 0.50927 0.22457 0.50022 0.15663 0.46436 0.16703 0.51480 0.23427 0.50986 0.23670 0.51206 0.25253 0.51414 0.25720 0.51384 0.25451 0.50913 0.23643 0.51265 0.26404 0.51279 0.27092 0.50794 0.23072 0.51402 0.25551 0.46529 0.15823 0.48459 0.17471 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 O O O O O N N N N N 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 -0.306640 -0.304380 -0.286359 -0.267713 -0.272309 -0.451408 -0.092046 0.048422 -0.071057 -0.600909 0.530266 0.019218 0.348256 0.301917 -0.702361 -0.498568 0.197471 0.067308 0.181576 -0.345456 -0.523707 -0.527113 -0.525431 0.266155 0.343148 0.368606 0.250930 0.253439 0.235418 0.228657 0.231648 0.254437 0.223301 0.216287 0.261341 0.230468 0.376481 0.340706 0.00000 8.57141780e-01 -6.42314394e-01 3.91178017e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1786 -1.6326 0.9943 2.8983 -100.3604 -144.4922 -131.1598 7.2236 3.3423 -1.1847 24.9770 -19.1547 -5.8223 7.2236 3.3423 -1.1847 -6.5480 -59.4050 -10.2186 71.7927 -19.2031 -11.0060 22.8076 5.9941 13.9644 8.0119 -8096.1107 -2439.9299 -342.9685 340.2837 -114.1882 347.1740 -102.1653 -90.4668 -71.1716 -2199.0610 -1675.1508 -451.2770 -4.6781 60.3940 87.0250 0 -1152.7387844 3.487E-9 1.858E-5 18.5698248,-14.2410839,-4.3287409,5.370594,2.4849288,-0.8807691 C01 [X(C13H15N5O5)] 0.8571418 -0.6423144 0.391178 @ 0.000012043 0.000010741 0.000004861 0.000011334 -0.000000538 -0.000027557 0.000009291 -0.000025519 0.000006703 -0.000009237 -0.000036288 -0.000027186 0.000013296 -0.000032641 -0.000020019 -0.000007943 -0.000000359 -0.000035025 0.000018156 0.000013651 -0.000014583 0.000002388 -0.000022543 0.000027785 0.000010146 -0.000003737 0.000000038 -0.000001960 0.000030137 -0.000004049 -0.000017705 -0.000001960 0.000035732 -0.000010141 -0.000027270 -0.000005241 -0.000000231 -0.000011915 -0.000003983 -0.000002188 0.000038558 -0.000026635 0.000006019 0.000020546 0.000002546 -0.000003473 -0.000010650 -0.000018039 0.000013695 -0.000042858 0.000047272 -0.000019267 0.000107383 -0.000007157 0.000002305 -0.000018835 0.000002516 -0.000011301 -0.000003167 0.000012970 -0.000035371 -0.000014496 0.000001870 0.000038097 0.000011921 -0.000020364 0.000000621 -0.000005858 -0.000005742 0.000003617 -0.000002099 -0.000002453 -0.000008350 0.000000468 0.000012758 0.000003621 0.000015354 -0.000014670 -0.000000010 0.000003072 0.000009359 0.000006348 0.000001422 0.000002786 0.000001812 -0.000010432 0.000000699 0.000004573 -0.000005526 -0.000000770 -0.000016665 0.000003257 -0.000006170 -0.000012926 -0.000003078 0.000007191 0.000003897 0.000005999 0.000010561 0.000008431 -0.000000288 0.000017262 -0.000006767 0.000004265 0.000012794 -0.000015440 -0.000004021 0.000013310 0.000005154 0.000013478 0.000008318 0.000004134 0.000003827 0.000002311 306.16959999999983 AuxInfo=1/0/N:22,23,21,15,16,20,11,13,14,18,12,19,17,10,9,7,6,8,4,5,2,3,1/E:(1,2)(4,5)(8,9)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1/rA:38OOOO1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;;s6;s1;s2s12;s3s12;s11s13;s11s14;s6s7;s8s17;s9s10s18;s7s9;s1;s2;s3;s15;s16;s6;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000292744 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H15N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.16959999999983 0 1 AuxInfo=1/0/N:22,23,21,15,16,20,11,13,14,18,12,19,17,10,9,7,6,8,4,5,2,3,1/E:(1,2)(4,5)(8,9)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1/rA:38OOOO1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;;s6;s1;s2s12;s3s12;s11s13;s11s14;s6s7;s8s17;s9s10s18;s7s9;s1;s2;s3;s15;s16;s6;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30058.inp" -scrdir="/scratch/" chk=000292744-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 000292744 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 2 2 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 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| 0.000230 0.000063 0.086057 0.018537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.899580e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1900.7142954653 260 612 260 84 84 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 0 306.16959999999983 AuxInfo=1/0/N:22,23,21,15,16,20,11,13,14,18,12,19,17,10,9,7,6,8,4,5,2,3,1/E:(1,2)(4,5)(8,9)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1/rA:38OOOO1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;;s6;s1;s2s12;s3s12;s11s13;s11s14;s6s7;s8s17;s9s10s18;s7s9;s1;s2;s3;s15;s16;s6;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892313 0.000000 2.893698 4.952476 0.000000 9.834454 8.362209 9.047473 0.000000 7.810151 6.119829 7.477334 2.273622 0.000000 5.675132 4.809278 4.906533 4.234269 2.603128 0.000000 6.676101 6.702202 4.819112 4.843279 4.250754 2.371623 0.000000 8.532893 7.165307 7.762443 1.311042 1.319110 2.924116 3.781377 0.000000 9.109801 8.926311 7.162296 4.219370 4.846999 4.196130 2.436607 3.768868 0.000000 10.470707 9.671677 8.963147 2.613494 4.250347 4.923395 4.168551 2.932229 2.317176 0.000000 4.258473 3.721126 3.698764 5.636666 3.821392 1.420802 2.986890 4.325846 5.233092 6.267769 0.000000 1.414746 2.473921 2.481758 8.433288 6.445534 4.261945 5.362596 7.128750 7.782531 9.071572 2.844765 0.000000 2.473486 1.412181 3.758544 7.613330 5.474686 3.703334 5.381660 6.346448 7.680136 8.626472 2.448666 1.424952 0.000000 2.461114 3.756310 1.405176 8.006824 6.267253 3.781028 4.285276 6.700070 6.719661 8.255247 2.445916 1.424096 2.450140 0.000000 3.755548 2.411037 4.228461 6.208899 4.084184 2.401200 4.382625 4.943964 6.530283 7.294799 1.422621 2.459397 1.404436 2.826306 0.000000 3.755860 4.243751 2.393153 6.680649 5.095544 2.514957 2.922267 5.385610 5.357122 6.843301 1.416876 2.467188 2.832826 1.412068 2.458362 0.000000 6.709613 6.142811 5.406309 3.729058 2.876916 1.367922 1.376366 2.538889 2.828343 3.761449 2.540183 5.311646 4.965421 4.537936 3.733721 3.134573 0.000000 8.079477 7.199772 6.870365 2.380918 2.380728 2.457285 2.462378 1.430773 2.466987 2.475846 3.834842 6.669482 6.156053 5.982863 4.818955 4.588304 1.464754 0.000000 9.173297 8.550516 7.604404 2.839920 3.705717 3.745966 2.811917 2.505915 1.380016 1.359358 5.022533 7.784758 7.430323 6.918839 6.146326 5.508025 2.484522 1.452635 0.000000 7.941968 8.056671 5.850015 4.950362 4.969294 3.589446 1.355322 4.166665 1.355062 3.543971 4.339149 6.665301 6.735807 5.509677 5.725173 4.202866 2.334237 2.736055 2.326245 0.000000 1.486103 3.179346 3.794687 10.407995 8.353929 6.363836 7.447525 9.129547 9.841969 11.136393 5.006681 2.425799 3.128820 3.443949 4.387053 4.628003 7.425685 8.748275 9.865088 8.704842 0.000000 3.069809 1.482537 5.447045 9.366954 7.135240 5.848608 7.650485 8.187072 9.898202 10.679883 4.733317 3.092439 2.444261 4.415034 3.513327 5.093280 7.153351 8.222025 9.555861 8.995061 3.600773 0.000000 2.976801 5.429126 1.480525 10.173853 8.561563 6.037896 5.974798 8.890272 8.270084 10.097350 4.793958 3.080590 4.431029 2.462087 5.134266 3.575253 6.570382 8.022167 8.745101 6.953285 4.081190 5.532008 0.000000 4.623392 2.599303 5.323453 5.766311 3.521524 2.625222 4.905214 4.590002 6.806946 7.220304 2.203171 3.439328 2.152907 3.921094 1.095075 3.460479 3.983705 4.787159 6.205746 6.190153 5.122910 3.695991 6.201761 0.000000 4.627838 5.332792 2.595806 6.622956 5.362948 2.790753 2.232677 5.386320 4.623242 6.369791 2.182109 3.449898 3.921928 2.169789 3.449064 1.089116 2.904039 4.347930 5.010840 3.363687 5.488827 6.154676 3.791207 4.369930 0.000000 6.164718 4.792206 5.783370 3.690329 1.712600 1.042277 3.257051 2.417439 4.692843 4.931241 2.109787 4.777765 3.929416 4.555511 2.526541 3.418079 2.003212 2.510129 3.947900 4.337406 6.773946 5.846904 6.870610 2.289087 3.814954 0.000000 8.146091 8.620239 5.762172 6.020002 6.041158 4.450594 2.082071 5.261339 2.081748 4.397112 4.965619 6.969510 7.247956 5.688103 6.385677 4.526253 3.310470 3.830738 3.306071 1.094684 8.923903 9.507848 6.790576 6.975458 3.529725 5.291910 0.000000 2.138018 2.529529 4.566861 10.082911 7.952891 6.234893 7.622355 8.841594 9.964625 11.051312 4.963245 2.705737 2.870026 3.918382 4.093639 4.898073 7.403330 8.628083 9.837305 8.921139 1.104719 3.127163 4.985727 4.629253 5.856335 6.482043 9.263366 0.000000 2.132118 3.868736 3.510123 10.289882 8.351945 6.266119 7.112050 9.018864 9.456155 10.842157 4.964821 2.718165 3.542923 3.349632 4.587665 4.451076 7.203798 8.536658 9.564199 8.301631 1.105182 4.542801 4.058228 5.388806 5.180892 6.762759 8.455872 1.813851 0.000000 2.072258 3.953780 4.425898 11.483773 9.413321 7.417174 8.438921 10.202100 10.849205 12.197294 6.038886 3.324769 4.079949 4.302831 5.402019 5.582610 8.470109 9.811029 10.913987 9.678394 1.100651 4.039317 4.395607 6.115271 6.401004 7.832111 9.838612 1.812234 1.808841 0.000000 3.872791 2.065416 6.437797 9.982412 7.720377 6.683234 8.603711 8.854555 10.810060 11.466607 5.642024 4.052073 3.331915 5.423380 4.327582 6.094754 8.022803 9.015594 10.390414 9.953416 4.076049 1.100434 6.515248 4.316134 7.170955 6.566075 10.504706 3.407133 5.058989 4.370580 0.000000 2.378257 2.141903 4.942040 10.056791 7.868177 6.283178 7.827681 8.829233 10.166442 11.159450 5.027678 2.829326 2.728824 4.142421 4.001381 5.079547 7.517440 8.704196 9.967659 9.156235 3.047123 1.104194 4.804440 4.431034 6.091522 6.447419 9.551324 2.872907 4.068336 3.293164 1.813211 0.000000 3.727830 2.130729 5.712977 8.974581 6.792948 5.648446 7.470373 7.832867 9.625496 10.320363 4.663306 3.500137 2.756764 4.628682 3.512697 5.120564 6.918368 7.912531 9.238284 8.783840 4.524986 1.106422 5.741562 3.594151 6.135683 5.594148 9.334875 4.147082 5.414457 4.993261 1.806556 1.811769 0.000000 3.561516 5.657012 2.128953 9.933994 8.389267 5.929409 5.812842 8.678442 8.028586 9.826019 4.784883 3.453648 4.628002 2.783014 5.188753 3.635874 6.402838 7.808319 8.498619 6.749319 4.862261 5.623096 1.107016 6.212586 3.780977 6.752035 6.599496 5.661678 4.972982 5.203319 6.660411 4.956685 5.618361 0.000000 2.261759 4.941926 2.139906 10.661808 8.886821 6.458416 6.738185 9.359946 9.103815 10.813803 5.111429 2.832363 4.185335 2.757026 5.149190 4.076478 7.171834 8.620056 9.466408 7.812505 3.356649 4.876137 1.102397 6.165897 4.526877 7.187232 7.738901 4.294634 3.547837 3.497006 5.780108 4.020078 5.204623 1.813171 0.000000 3.834800 6.436200 2.059666 10.918444 9.416803 6.844111 6.479827 9.652212 8.666149 10.632470 5.663342 4.056157 5.441434 3.336719 6.114566 4.347422 7.237992 8.684776 9.280751 7.319895 4.719845 6.561484 1.100510 7.197903 4.358609 7.734323 7.000651 5.715428 4.531747 4.908198 7.509944 5.783019 6.817183 1.806026 1.812968 0.000000 10.739729 9.665650 9.475611 1.848685 3.859271 5.080675 4.788060 2.580875 3.254619 1.026560 6.485409 9.327868 8.732816 8.645137 7.354969 7.243339 4.108876 2.669623 2.059635 4.377407 11.369890 10.676212 10.614363 7.126909 6.904805 4.873710 5.308416 11.188058 11.132696 12.444116 11.394027 11.246738 10.290301 10.342920 11.258630 11.223020 0.000000 11.193792 10.559804 9.493281 3.579410 5.266812 5.768606 4.677633 3.949916 2.440638 1.020021 7.059102 9.812015 9.462471 8.901805 8.163675 7.497370 4.520644 3.372656 2.036570 3.789346 11.874203 11.559684 10.609836 8.156183 6.909976 5.870948 4.445033 11.848886 11.530435 12.923186 12.377162 11.990282 11.202901 10.326266 11.390925 11.066099 1.809441 0.000000 C13H15N5O5 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 0 306.16959999999983 AuxInfo=1/0/N:22,23,21,15,16,20,11,13,14,18,12,19,17,10,9,7,6,8,4,5,2,3,1/E:(1,2)(4,5)(8,9)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1/rA:38OOOO1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;;s6;s1;s2s12;s3s12;s11s13;s11s14;s6s7;s8s17;s9s10s18;s7s9;s1;s2;s3;s15;s16;s6;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5083288 0.1230281 0.1018426 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= 14196 NPrTT= 73681 LenC2= 11608 LenP2D= 36436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.21D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 248 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1152.30936913283 -1152.37729393123 -0.067924798399 -1152.31707814921 0.060215782021 -1150.90827441018 1.408803739033 -1150.90843555629 -0.000161146108 -1146.96596707702 3.942468479270 -1148.68397711322 -1.718010036205 -1131.90483483198 16.779142281237 -1151.98908546068 -20.084250628695 -1152.21018304908 -0.221097588396 -1152.66289227844 -0.452709229361 -1152.43094008252 0.231952195918 -1152.69248295801 -0.261542875497 -1152.73156163201 -0.039078673995 -1152.73774923531 -0.006187603304 -1152.73871336764 -0.000964132328 -1152.73876965788 -0.000056290241 -1152.73879550158 -0.000025843694 -1152.73880088611 -0.000005384534 -1152.73880466276 -0.000003776652 -1152.73880536426 -0.000000701495 -1152.73880548754 -0.000000123281 -1152.73880551288 -0.000000025339 -1152.73880551502 -0.000000002142 -1152.73880551546 -0.000000000437 -1152.73880551552 -0.000000000067 -1152.73880551555 -0.000000000021 -1152.73880552 27 1.147673028358e+03 -6.496761780494e+03 2.295635651155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540466. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 2.03D+03 3.39D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.05D+03 1.11D+01. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 2.52D+00 1.72D-01. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.92D-03 6.75D-03. 94 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 8.16D-07 6.92D-05. 19 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 6.98D-11 1.42D-06. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.01D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 9.79D-15 Solved reduced A of dimension 571 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.628 0.685 229.066 1.547 0.480 97.811 867.935 23.949 516.652 2.770 0.569 151.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3652.700S Mon Apr 9 20:04:24 2018 -18.80045 -18.80045 -18.79195 -18.78830 -18.78249 -14.21460 -14.05867 -14.04349 -14.01589 -14.01431 -10.02667 -10.02310 -9.98957 -9.98519 -9.97182 -9.97051 -9.96797 -9.96686 -9.94745 -9.94497 -9.93779 -9.91526 -9.90430 -1.10347 -0.97552 -0.95830 -0.94956 -0.94715 -0.94325 -0.90650 -0.87186 -0.81303 -0.78848 -0.77417 -0.70097 -0.69428 -0.66792 -0.64960 -0.62862 -0.62640 -0.60510 -0.59935 -0.56087 -0.55571 -0.53597 -0.51634 -0.50298 -0.48239 -0.47638 -0.47327 -0.47306 -0.46617 -0.45143 -0.43919 -0.42523 -0.42245 -0.41592 -0.41238 -0.40732 -0.40442 -0.39934 -0.39314 -0.38707 -0.37922 -0.37736 -0.37347 -0.34923 -0.33976 -0.32020 -0.31006 -0.30425 -0.29084 -0.27916 -0.27009 -0.26443 -0.25584 -0.25482 -0.25010 -0.23729 -0.22989 -0.22774 -0.21956 -0.20439 -0.19466 -0.13812 -0.07050 -0.06103 -0.03959 -0.02478 0.01668 0.04475 0.04859 0.05526 0.06332 0.06595 0.08203 0.08975 0.09971 0.10717 0.10973 0.11695 0.12112 0.12889 0.13349 0.13794 0.14897 0.15022 0.15512 0.16328 0.16625 0.17019 0.17687 0.18144 0.18322 0.19456 0.19924 0.20344 0.20567 0.21517 0.22316 0.22523 0.22852 0.23144 0.23636 0.24182 0.24731 0.25835 0.26755 0.27661 0.28100 0.28382 0.28833 0.29560 0.29935 0.30325 0.30668 0.31002 0.31432 0.31886 0.32635 0.33035 0.34385 0.34982 0.35412 0.35975 0.37492 0.38385 0.38655 0.39514 0.40371 0.40907 0.41110 0.41470 0.42409 0.42989 0.44771 0.45190 0.46779 0.47494 0.49219 0.50012 0.50277 0.51143 0.52332 0.54024 0.54283 0.55149 0.56327 0.57598 0.58443 0.58851 0.59253 0.60934 0.61370 0.63112 0.63154 0.64073 0.68094 0.68254 0.70473 0.71373 0.72865 0.73256 0.74006 0.74729 0.78333 0.79098 0.80249 0.81667 0.81798 0.82559 0.86068 0.87474 0.89197 0.89368 0.89858 0.90420 0.91699 0.92310 0.93505 0.94367 0.95334 0.97169 0.98712 1.00168 1.00919 1.03452 1.05809 1.06419 1.07735 1.08059 1.09436 1.10781 1.12127 1.12641 1.13395 1.14217 1.15117 1.16181 1.16902 1.17166 1.18734 1.19933 1.20926 1.25433 1.30621 1.33619 1.35732 1.38831 1.44140 1.47015 1.56095 1.59765 1.70560 1.74768 1.76067 1.77932 22.26244 22.33721 22.45941 22.51234 22.52597 22.52889 22.54249 22.57268 22.57832 22.64451 22.65444 22.70325 22.78260 31.34445 31.43724 31.49488 31.51764 31.55429 41.45682 41.53528 41.55366 41.55775 41.57320 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 O O O O O N N N N N 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 -0.306542 -0.304374 -0.286337 -0.267703 -0.272290 -0.451634 -0.092068 0.048387 -0.070990 -0.600893 0.530568 0.019316 0.348081 0.301975 -0.702502 -0.498703 0.197713 0.067368 0.181492 -0.345680 -0.523849 -0.527144 -0.525458 0.266190 0.343134 0.368642 0.250979 0.253445 0.235473 0.228682 0.231662 0.254445 0.223315 0.216278 0.261378 0.230465 0.376478 0.340699 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 O O O O O N N N N N C C C C C C C C C C C C C -0.306542 -0.304374 -0.286337 -0.267703 -0.272290 -0.082992 -0.092068 0.048387 -0.070990 0.116284 0.530568 0.019316 0.348081 0.301975 -0.436312 -0.155569 0.197713 0.067368 0.181492 -0.094701 0.193751 0.182279 0.182664 0.00000 9.10828391e-01 5.40661642e-01 -4.21999327e-01 4.17628192e+02 6.84567686e-01 2.29065682e+02 1.54699233e+00 4.80087925e-01 9.78110402e+01 -3.5699 -0.0006 0.0008 0.0008 3.8002 7.6467 24.3475 33.8730 59.9289 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 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 24.2790 33.7981 59.8908 66.0372 76.1229 86.1118 92.5304 99.1681 106.5969 145.8370 153.4703 161.1497 167.3363 180.0157 195.1702 211.4955 223.3742 235.5747 247.0662 283.9905 313.9145 328.5430 340.5025 369.7128 380.2848 406.0400 438.2490 469.9509 475.6751 502.7705 515.8022 548.8588 588.9707 598.0393 609.5551 634.7457 651.4170 665.8002 679.0412 705.0700 732.5170 739.1740 771.4389 781.3372 781.5500 857.4264 865.3767 875.6784 905.2278 925.2613 936.3833 937.7600 957.0971 967.8999 996.5528 1032.5684 1040.0558 1093.7793 1111.3464 1112.9657 1114.0507 1139.1519 1150.7978 1158.3833 1161.2773 1183.8822 1194.5235 1201.8068 1223.2832 1258.0995 1311.5632 1318.8201 1359.2005 1363.2681 1400.0396 1410.0206 1419.5969 1435.4985 1442.2534 1454.0606 1458.0147 1459.5393 1461.1556 1470.5905 1476.1717 1484.3458 1486.5037 1502.5008 1524.3615 1555.1715 1582.2845 1596.3796 1617.8877 2974.1685 2976.1475 2979.4634 3073.3522 3080.6751 3082.9620 3123.0363 3124.3514 3127.9348 3151.6578 3157.8975 3181.0322 3212.0993 3411.8911 3627.0392 6.6768 5.1223 3.7199 4.1756 4.0383 3.1689 3.1270 6.8725 4.1919 2.0930 1.5653 1.3302 1.0873 4.9825 7.4803 4.1346 4.3389 5.5133 5.5978 5.7755 5.3563 5.2276 7.1862 5.4294 4.1520 10.9400 6.4055 6.2780 3.4180 6.1862 6.6873 6.4205 5.8454 6.4475 1.4725 4.4879 4.0295 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