Gaussian 09 GINC-KIMIK2019 CBGUSER 000225172 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.14599999999984 0 1 AuxInfo=1/0/N:17,18,13,15,9,12,11,10,14,16,6,8,4,7,3,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2,17.1,18.1/rA:30O1O1NNNNN2N2C3C3C3C3CC3CC3CCHHHHHHHHHHHH/rB:;;;;;;;s4;s3s7s9;s4s7;s6s8s11;s6;s1s5s9;s8s13;s2s3s5;s3;s5;s4;s13;s13;s15;s15;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29484.inp" -scrdir="/scratch/" chk=000225172.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 000225172 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 13 13 13 15 15 17 17 17 18 18 18 14 16 10 16 17 9 11 19 14 16 18 12 13 24 10 11 12 15 10 14 12 15 20 21 22 23 25 26 27 28 29 30 1.2126 1.2154 1.3914 1.4316 1.483 1.397 1.3896 1.0116 1.4378 1.4281 1.4901 1.4317 1.5015 1.0177 1.388 1.381 1.3143 1.4878 1.4269 1.4491 1.4657 1.5601 1.1093 1.1049 1.1081 1.1094 1.1075 1.1045 1.1048 1.1067 1.1039 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 16 9 9 11 14 14 16 12 12 13 10 12 4 4 10 3 3 7 4 4 7 6 6 8 6 6 6 15 15 20 1 1 5 8 8 8 13 13 22 2 2 3 3 3 3 25 25 26 5 5 5 28 28 29 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 17 17 11 19 19 16 18 18 13 24 24 11 15 10 14 14 7 9 9 7 12 12 8 11 11 15 20 21 20 21 21 5 9 9 13 22 23 22 23 23 3 5 5 25 26 27 26 27 27 28 29 30 29 30 30 119.854 120.3043 119.8413 106.6081 125.6238 127.7557 126.5011 118.1835 115.3154 105.6413 118.2536 117.6632 104.5774 108.0573 106.1118 130.0212 123.8669 128.8903 120.6462 110.4635 112.2388 123.1047 124.6515 115.8583 120.3776 123.6587 103.6355 108.0178 112.7793 111.8455 112.407 108.0918 120.6537 127.5843 111.762 105.9469 109.324 109.2246 112.9475 111.9508 107.3955 120.4775 122.1529 117.3696 110.0764 110.2533 110.242 108.8595 108.8813 108.4865 109.9711 110.3656 110.371 108.8913 108.891 108.3062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 10 10 17 17 10 10 10 16 16 16 11 11 19 19 9 9 19 19 16 16 18 18 14 14 18 18 14 14 14 16 16 16 13 13 24 24 12 12 12 24 24 24 11 11 10 10 15 15 12 12 12 4 4 14 14 4 4 10 10 4 4 7 7 6 6 6 20 20 20 21 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 17 17 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 18 18 12 12 12 12 13 13 13 13 13 13 10 10 11 11 12 12 15 15 15 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 15 7 9 7 9 2 5 2 5 25 26 27 25 26 27 10 14 10 14 7 12 7 12 1 9 1 9 2 3 2 3 28 29 30 28 29 30 8 11 8 11 15 20 21 15 20 21 3 9 4 12 6 11 13 22 23 3 7 3 7 1 5 1 5 6 8 6 8 8 22 23 8 22 23 8 22 23 179.9847 0.0277 -0.2315 179.8115 179.9795 -0.0376 0.1947 -179.8224 -178.6935 61.1939 -58.5611 1.0903 -119.0222 121.2227 0.0764 -179.85 -178.7268 1.3468 -0.183 -179.3984 178.5866 -0.6288 179.9125 -0.0945 -0.0138 179.9792 -179.9399 0.0775 -0.0117 -179.9943 0.0405 -120.1155 120.1997 -179.894 59.95 -59.7348 9.4969 -174.1021 143.7476 -39.8513 -8.7157 -127.5021 113.1068 -143.2863 97.9273 -21.4638 179.884 -0.1556 0.2095 179.4105 -5.5606 178.1697 -0.6505 -122.6493 120.1049 -179.9851 0.0507 -0.053 179.9828 -0.013 179.9946 -179.9278 0.0798 -157.3721 18.7366 23.5107 -160.3806 5.9111 125.5619 -113.0607 122.025 -118.3242 3.0532 -116.1598 3.4909 124.8684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7645 LenP2D= 25160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.09D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00365 0.00501 0.00595 0.00999 0.01100 0.01164 0.01271 0.01393 0.01473 0.01644 0.01650 0.01671 0.01699 0.01759 0.01838 0.02334 0.04040 0.04260 0.04782 0.05025 0.05571 0.05965 0.07348 0.07379 0.07561 0.07619 0.07868 0.08675 0.11169 0.11849 0.15242 0.15774 0.15999 0.16001 0.16004 0.16043 0.16053 0.16148 0.21536 0.22257 0.23996 0.24772 0.24897 0.24977 0.25000 0.25005 0.25009 0.25222 0.25345 0.25947 0.27163 0.27692 0.29985 0.32500 0.32685 0.32769 0.32889 0.32961 0.33071 0.33161 0.33190 0.33255 0.33263 0.33720 0.33914 0.34704 0.36450 0.36752 0.37664 0.38301 0.38727 0.40053 0.41032 0.42666 0.44652 0.45248 0.45827 0.46148 0.47682 0.49044 0.60134 0.85610 0.98384 RFO step: Lambda=-9.95563212D-08. 1 2 0.00079025 0.00000063 0.00001876 0.00001876 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 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 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 2.39553 2.38724 2.61810 2.67934 2.78828 2.63093 2.60991 1.93157 2.72200 2.69450 2.80001 2.61776 2.79650 1.92282 2.62257 2.58488 2.50432 2.84519 2.66056 2.72331 2.75542 2.99112 2.09072 2.08995 2.08806 2.08727 2.07786 2.08428 2.08432 2.07819 2.08272 2.08268 2.08929 2.10515 2.08875 1.87192 2.23402 2.17724 2.21937 2.05235 2.01146 1.90766 2.16478 2.21065 1.81195 1.84127 1.83421 2.28782 2.16116 2.21313 2.12214 1.94791 1.95878 2.13019 2.19421 2.04163 2.10734 2.13422 1.76451 1.94487 1.94604 1.95720 1.95801 1.89219 2.14033 2.20564 1.93721 1.86952 1.90339 1.90659 1.95267 1.95373 1.87734 2.13019 2.11580 2.03719 1.87727 1.92113 1.92155 1.92293 1.92265 1.89842 1.87245 1.92089 1.92089 1.92991 1.93023 1.88978 3.13870 -0.00141 -0.00107 -3.14117 -3.13999 0.00189 -0.00021 -3.14151 3.13639 1.04108 -1.05160 -0.00338 -2.09869 2.09182 -0.00005 3.13957 -3.14075 -0.00114 0.00038 -3.13979 3.14112 0.00095 -3.14036 0.00025 -0.00009 3.14053 3.14050 -0.00137 0.00020 3.14151 0.00188 -2.09880 2.10295 -3.14087 1.04163 -1.03980 -0.00874 3.13404 -3.13615 0.00663 0.01598 -2.06642 2.09985 -3.14027 1.06052 -1.05639 -3.13972 0.00051 -0.00054 3.13956 -0.00386 3.13652 0.01396 -2.10241 2.13343 3.14001 -0.00030 0.00022 -3.14009 0.00164 -3.13893 3.14093 0.00036 3.13967 -0.00067 -0.00030 -3.14065 -0.01798 2.06699 -2.10748 2.05555 -2.14267 -0.03395 -2.09325 -0.00828 2.10043 -0.00002 -0.00009 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00006 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00004 0.00003 -0.00005 0.00003 -0.00006 0.00003 0.00000 -0.00016 -0.00001 0.00001 0.00010 0.00013 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00021 -0.00008 0.00007 -0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00002 0.00002 0.00006 -0.00008 -0.00004 0.00003 0.00001 -0.00011 -0.00003 -0.00017 0.00001 0.00004 0.00000 0.00004 -0.00004 0.00006 -0.00005 -0.00001 -0.00003 -0.00009 0.00012 -0.00010 0.00014 -0.00004 0.00000 0.00009 -0.00015 0.00006 -0.00013 0.00011 0.00005 -0.00013 0.00008 -0.00007 0.00028 -0.00025 0.00010 -0.00014 0.00009 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00001 0.00011 0.00007 0.00005 0.00000 0.00007 -0.00006 0.00013 0.00000 0.00022 0.00023 0.00022 0.00015 0.00016 0.00016 0.00006 0.00014 -0.00019 -0.00011 -0.00006 0.00005 0.00019 0.00029 -0.00011 -0.00008 -0.00008 -0.00006 -0.00005 0.00008 -0.00008 0.00005 -0.00005 -0.00006 -0.00005 -0.00003 -0.00004 -0.00002 0.00178 0.00155 -0.00100 -0.00123 -0.00287 -0.00298 -0.00308 0.00001 -0.00011 -0.00021 -0.00003 0.00002 0.00003 -0.00008 0.00037 0.00060 -0.00221 -0.00244 -0.00256 -0.00001 -0.00005 -0.00008 -0.00012 0.00002 -0.00001 0.00011 0.00008 0.00006 -0.00018 0.00018 -0.00006 0.00305 0.00340 0.00348 0.00319 0.00354 0.00362 0.00328 0.00363 0.00371 0.00003 -0.00004 0.00004 -0.00003 0.00001 -0.00007 0.00007 0.00001 -0.00015 0.00009 0.00004 -0.00003 0.00007 -0.00003 -0.00006 -0.00003 -0.00001 -0.00010 -0.00001 0.00006 0.00001 0.00008 0.00000 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00002 0.00000 0.00007 -0.00007 0.00001 0.00005 -0.00006 -0.00009 0.00013 -0.00011 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00003 -0.00016 0.00019 0.00008 0.00002 -0.00009 -0.00001 -0.00004 -0.00008 0.00016 0.00018 -0.00019 0.00008 -0.00009 0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00029 -0.00022 0.00009 -0.00007 -0.00002 0.00002 -0.00005 0.00002 0.00004 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00066 0.00032 0.00038 0.00004 -0.00006 -0.00032 0.00022 -0.00004 -0.00039 -0.00042 -0.00041 -0.00067 -0.00070 -0.00070 0.00021 0.00001 -0.00014 -0.00035 0.00003 -0.00035 0.00037 -0.00001 -0.00080 0.00045 -0.00075 0.00050 -0.00034 -0.00009 -0.00039 -0.00014 -0.00014 -0.00012 -0.00015 -0.00009 -0.00008 -0.00011 -0.00213 -0.00156 0.00298 0.00354 0.00232 0.00216 0.00249 -0.00295 -0.00312 -0.00279 0.00008 0.00040 -0.00026 0.00014 0.00073 0.00016 0.00084 0.00086 0.00117 -0.00009 -0.00039 0.00010 -0.00020 0.00110 -0.00020 0.00086 -0.00045 -0.00021 0.00038 -0.00064 -0.00005 -0.00191 -0.00196 -0.00204 -0.00189 -0.00194 -0.00202 -0.00189 -0.00194 -0.00202 0.00007 0.00000 0.00008 -0.00008 0.00005 -0.00013 0.00010 0.00001 -0.00031 0.00007 0.00005 0.00004 0.00019 -0.00001 -0.00007 -0.00002 -0.00001 -0.00005 0.00001 0.00009 -0.00001 -0.00011 -0.00008 0.00002 -0.00008 0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00009 0.00003 0.00002 0.00013 -0.00015 -0.00003 0.00007 -0.00005 -0.00007 0.00021 -0.00017 0.00002 0.00008 0.00001 0.00003 -0.00003 0.00009 -0.00010 0.00001 -0.00006 -0.00025 0.00031 -0.00002 0.00016 -0.00013 0.00004 0.00004 -0.00024 0.00021 0.00004 -0.00008 0.00013 -0.00022 0.00010 0.00000 0.00021 -0.00030 0.00009 0.00013 -0.00013 0.00006 -0.00007 0.00000 0.00001 -0.00006 -0.00001 0.00004 -0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00078 0.00039 0.00043 0.00004 0.00001 -0.00038 0.00035 -0.00004 -0.00017 -0.00019 -0.00019 -0.00052 -0.00054 -0.00054 0.00028 0.00015 -0.00034 -0.00047 -0.00003 -0.00030 0.00055 0.00028 -0.00091 0.00037 -0.00083 0.00044 -0.00040 -0.00001 -0.00047 -0.00009 -0.00019 -0.00018 -0.00020 -0.00012 -0.00012 -0.00013 -0.00034 -0.00001 0.00198 0.00232 -0.00054 -0.00083 -0.00059 -0.00294 -0.00323 -0.00299 0.00005 0.00041 -0.00023 0.00005 0.00110 0.00077 -0.00136 -0.00159 -0.00138 -0.00010 -0.00044 0.00002 -0.00032 0.00112 -0.00021 0.00096 -0.00037 -0.00016 0.00019 -0.00046 -0.00011 0.00114 0.00145 0.00143 0.00130 0.00161 0.00160 0.00138 0.00169 0.00168 2.39560 2.38724 2.61818 2.67926 2.78833 2.63080 2.61002 1.93158 2.72169 2.69457 2.80006 2.61781 2.79669 1.92281 2.62250 2.58487 2.50431 2.84514 2.66057 2.72341 2.75541 2.99102 2.09065 2.08998 2.08798 2.08733 2.07786 2.08427 2.08431 2.07819 2.08271 2.08267 2.08935 2.10506 2.08878 1.87195 2.23415 2.17709 2.21935 2.05242 2.01141 1.90758 2.16499 2.21048 1.81198 1.84135 1.83421 2.28784 2.16113 2.21322 2.12204 1.94792 1.95872 2.12995 2.19452 2.04160 2.10749 2.13409 1.76455 1.94491 1.94580 1.95741 1.95805 1.89211 2.14046 2.20542 1.93731 1.86952 1.90360 1.90629 1.95275 1.95386 1.87721 2.13026 2.11573 2.03720 1.87729 1.92107 1.92153 1.92297 1.92263 1.89845 1.87243 1.92085 1.92089 1.92993 1.93023 1.88981 3.13948 -0.00102 -0.00064 -3.14113 -3.13998 0.00151 0.00014 -3.14155 3.13621 1.04088 -1.05179 -0.00390 -2.09923 2.09128 0.00023 3.13971 -3.14109 -0.00161 0.00035 -3.14009 -3.14151 0.00124 -3.14127 0.00062 -0.00092 3.14097 3.14011 -0.00138 -0.00027 3.14142 0.00169 -2.09899 2.10275 -3.14099 1.04151 -1.03993 -0.00908 3.13403 -3.13417 0.00894 0.01543 -2.06725 2.09927 3.13998 1.05729 -1.05938 -3.13967 0.00092 -0.00077 3.13962 -0.00276 3.13729 0.01259 -2.10400 2.13205 3.13991 -0.00074 0.00024 -3.14041 0.00276 -3.13915 -3.14129 -0.00001 3.13951 -0.00048 -0.00077 -3.14076 -0.01684 2.06843 -2.10605 2.05686 -2.14106 -0.03235 -2.09187 -0.00659 2.10211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000016 0.003237 0.000790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.578484e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 13 13 13 15 15 17 17 17 18 18 18 14 16 10 16 17 9 11 19 14 16 18 12 13 24 10 11 12 15 10 14 12 15 20 21 22 23 25 26 27 28 29 30 1.2677 1.2633 1.3854 1.4178 1.4755 1.3922 1.3811 1.0221 1.4404 1.4259 1.4817 1.3853 1.4798 1.0175 1.3878 1.3679 1.3252 1.5056 1.4079 1.4411 1.4581 1.5828 1.1064 1.106 1.105 1.1045 1.0996 1.103 1.103 1.0997 1.1021 1.1021 -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 = 0.0001|-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 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 10 10 16 9 9 11 14 14 16 12 12 13 10 12 4 4 10 3 3 7 4 4 7 6 6 8 6 6 6 15 15 20 1 1 5 8 8 8 13 13 22 2 2 3 3 3 3 25 25 26 5 5 5 28 28 29 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 17 17 11 19 19 16 18 18 13 24 24 11 15 10 14 14 7 9 9 7 12 12 8 11 11 15 20 21 20 21 21 5 9 9 13 22 23 22 23 23 3 5 5 25 26 27 26 27 27 28 29 30 29 30 30 119.7075 120.616 119.6764 107.2534 127.9999 124.7466 127.1607 117.5909 115.2484 109.3006 124.0328 126.661 103.8173 105.4972 105.0923 131.0823 123.8253 126.803 121.5898 111.6072 112.2299 122.0511 125.7189 116.9766 120.7415 122.2819 101.0989 111.4327 111.4999 112.139 112.1858 108.4147 122.632 126.374 110.994 107.1157 109.0565 109.2397 111.8796 111.9405 107.5639 122.0511 121.2264 116.7225 107.5599 110.0727 110.0965 110.176 110.1596 108.7714 107.2833 110.0587 110.0588 110.5755 110.5938 108.2764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 16 17 17 10 10 17 17 10 10 10 16 16 16 11 11 19 19 9 9 19 19 16 16 18 18 14 14 18 18 14 14 14 16 16 16 13 13 24 24 12 12 12 24 24 24 11 11 10 10 15 15 12 12 12 4 4 14 14 4 4 10 10 4 4 7 7 6 6 6 20 20 20 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 17 17 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 18 18 12 12 12 12 13 13 13 13 13 13 10 10 11 11 12 12 15 15 15 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 7 9 7 9 2 5 2 5 25 26 27 25 26 27 10 14 10 14 7 12 7 12 1 9 1 9 2 3 2 3 28 29 30 28 29 30 8 11 8 11 15 20 21 15 20 21 3 9 4 12 6 11 13 22 23 3 7 3 7 1 5 1 5 6 8 6 8 8 22 23 8 22 23 8 22 179.834 -0.0808 -0.0612 -179.976 -179.9081 0.1083 -0.0119 -179.9955 179.7017 59.6493 -60.2521 -0.1936 -120.2459 119.8526 -0.0026 179.8839 -179.9518 -0.0653 0.0219 -179.8966 -180.0268 0.0547 -179.9297 0.0144 -0.005 179.939 179.9377 -0.0786 0.0115 179.9952 0.1076 -120.2527 120.4901 -179.9587 59.681 -59.5762 -0.5008 179.5671 -179.6882 0.3797 0.9155 -118.3973 120.3127 180.076 60.7632 -60.5268 -179.8926 0.0293 -0.0312 179.8837 -0.2214 179.7095 0.7997 -120.4592 122.2368 179.9096 -0.0171 0.0126 -179.9141 0.094 -179.8475 -180.038 0.0206 179.8897 -0.0386 -0.0174 -179.9457 -1.0301 118.4295 -120.7499 117.7746 -122.7657 -1.9452 -119.9343 -0.4747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.14599999999984 AuxInfo=1/0/N:17,18,13,15,9,12,11,10,14,16,6,8,4,7,3,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2,17.1,18.1/rA:30O1O1NNNNN2N2C3C3C3C3CC3CC3CCHHHHHHHHHHHH/rB:;;;;;;;s4;s3s7s9;s4s7;s6s8s11;s6;s1s5s9;s8s13;s2s3s5;s3;s5;s4;s13;s13;s15;s15;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.621506 0.000000 4.154612 2.300324 0.000000 3.089048 5.412238 3.580168 0.000000 2.305509 2.316006 2.443030 3.752664 0.000000 6.837278 7.789279 5.499961 3.772215 6.958177 0.000000 4.702227 4.797464 2.507518 2.300202 4.154431 3.015464 0.000000 5.862865 8.121461 5.991415 2.976758 6.696259 2.327783 3.702113 0.000000 2.390387 4.046794 2.448699 1.397041 2.389987 4.718707 2.312413 4.314246 0.000000 3.675277 3.548633 1.391438 2.257005 2.781401 4.334296 1.387983 4.617986 1.426873 0.000000 4.384813 5.728509 3.558374 1.389643 4.550183 2.514040 1.381007 2.451790 2.234418 2.190560 0.000000 5.596782 7.163889 4.942534 2.510851 6.000806 1.431677 2.521380 1.314334 3.645886 3.615270 1.465725 0.000000 7.911136 9.229262 6.940275 4.836876 8.281766 1.501472 4.434748 2.433713 5.960525 5.731230 3.737822 2.337361 0.000000 1.212613 3.654931 2.943692 2.579817 1.437761 6.146938 3.696605 5.536938 1.449124 2.537806 3.659545 5.023467 7.353390 0.000000 7.341993 9.410612 7.200413 4.424411 8.118864 2.406815 4.763406 1.487817 5.731924 5.866896 3.692717 2.270100 1.560098 6.999390 0.000000 3.639055 1.215392 1.431557 4.199571 1.428058 6.757096 3.774223 6.948218 2.831417 2.443068 4.582678 6.036042 8.172065 2.559133 8.267884 0.000000 5.637443 2.796144 1.482951 4.738893 3.809436 5.740264 3.017780 6.711288 3.809138 2.493518 4.338288 5.525595 7.188602 4.426631 7.731216 2.522149 0.000000 2.772958 2.730593 3.777819 5.063102 1.490060 8.421595 5.644489 8.024919 3.774577 4.269833 5.987412 7.419192 9.722757 2.512187 9.476846 2.465644 4.987542 0.000000 3.038343 6.181632 4.513210 1.011589 4.286645 4.208247 3.275251 2.857316 2.149729 3.237926 2.162380 2.842006 5.035247 2.932352 4.322186 4.968499 5.729753 5.432513 0.000000 8.555461 9.860742 7.586364 5.526782 8.940131 2.124907 5.122581 3.215732 6.642100 6.406872 4.464829 3.124049 1.109266 8.016518 2.225372 8.820028 7.787140 10.371991 5.692847 0.000000 8.627650 9.662422 7.367886 5.551352 8.866374 2.181739 4.897990 3.176613 6.599197 6.239011 4.378691 3.066184 1.104932 8.012902 2.229114 8.655000 7.468180 10.324938 5.810547 1.792367 0.000000 7.858380 9.982644 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2.377190 2.344479 2.421061 3.739121 0.000000 6.838910 7.781899 5.437631 3.739005 6.912457 0.000000 4.729890 4.818654 2.479736 2.282089 4.124014 2.965854 0.000000 5.766045 8.130627 5.955567 2.899246 6.627241 2.310996 3.710141 0.000000 2.418803 4.088670 2.438274 1.392228 2.374663 4.695100 2.312402 4.255834 0.000000 3.695627 3.587615 1.385437 2.222888 2.746498 4.294212 1.387802 4.584283 1.407906 0.000000 4.403094 5.750145 3.523651 1.381106 4.524780 2.471836 1.367862 2.438515 2.233016 2.168820 0.000000 5.585749 7.180971 4.906971 2.484125 5.965505 1.385260 2.515138 1.325230 3.629759 3.593560 1.458105 0.000000 7.904762 9.238437 6.899207 4.816000 8.246618 1.479845 4.420349 2.484943 5.947360 5.710938 3.726223 2.337524 0.000000 1.267660 3.697626 2.935910 2.579155 1.440419 6.123124 3.686768 5.461122 1.441115 2.513543 3.652593 5.000939 7.335267 0.000000 7.271418 9.421102 7.161794 4.367278 8.061716 2.365824 4.757976 1.505611 5.687787 5.835330 3.671926 2.255957 1.582833 6.942977 0.000000 3.710678 1.263275 1.417845 4.182415 1.425867 6.700264 3.743199 6.900501 2.825775 2.424182 4.553303 6.000934 8.131341 2.566937 8.222657 0.000000 5.678404 2.826656 1.475496 4.692400 3.783157 5.649296 2.972499 6.680925 3.789267 2.485695 4.283905 5.473854 7.124683 4.411345 7.689207 2.501778 0.000000 2.820965 2.725205 3.749606 5.044431 1.481701 8.372551 5.605713 7.941813 3.748837 4.226932 5.955503 7.376553 9.681639 2.499448 9.408866 2.455780 4.957485 0.000000 3.091667 6.255878 4.511866 1.022141 4.326619 4.138420 3.254491 2.685148 2.176076 3.223260 2.135744 2.765947 4.961913 2.981790 4.187301 4.995376 5.703556 5.473269 0.000000 8.577208 9.764690 7.431801 5.509084 8.860560 2.147210 4.991463 3.234607 6.599690 6.298282 4.402029 3.087956 1.106363 7.988431 2.247062 8.690589 7.562048 10.299628 5.669552 0.000000 8.597298 9.776460 7.443823 5.527650 8.876936 2.147729 5.003164 3.249751 6.617331 6.312315 4.417295 3.100968 1.105956 8.006905 2.247343 8.703941 7.569806 10.316395 5.689571 1.794499 0.000000 7.691572 10.031777 7.805914 4.919833 8.607186 3.126327 5.448188 2.138722 6.252825 6.476516 4.340489 3.000718 2.242721 7.447800 1.104952 8.826813 8.363108 9.917330 4.637456 3.009065 2.412238 0.000000 7.702404 10.054387 7.827151 4.931665 8.624968 3.143270 5.467512 2.140762 6.267851 6.495466 4.355828 3.013946 2.243178 7.462118 1.104538 8.847734 8.386579 9.934854 4.644310 2.412727 2.996983 1.782559 0.000000 7.110465 7.399976 5.065969 4.104634 6.836672 1.017513 2.721716 3.260396 4.805189 4.109502 2.731019 2.128850 2.241293 6.244359 3.366956 6.417135 5.030885 8.317368 4.698207 2.667219 2.666872 4.086051 4.103530 0.000000 6.100540 2.308957 2.089274 5.587015 3.934724 6.748368 4.040383 7.736321 4.527537 3.366689 5.317239 6.552068 8.223046 4.864626 8.777868 2.515918 1.099554 4.844920 6.573763 8.648554 8.654995 9.442694 9.467886 6.115275 0.000000 6.144718 3.584580 2.123839 4.849543 4.411867 5.346122 2.950963 6.559163 4.125277 2.792530 4.266690 5.316842 6.791644 4.896882 7.459621 3.226393 1.102956 5.623352 5.856757 7.304195 7.087382 8.039352 8.258429 4.664745 1.806130 0.000000 6.145840 3.580591 2.124151 4.855834 4.410552 5.359315 2.959887 6.570078 4.128679 2.796931 4.275589 5.328012 6.802359 4.897823 7.473729 3.224315 1.102973 5.620894 5.863183 7.089200 7.319307 8.251679 8.078913 4.676479 1.805964 1.793321 0.000000 2.273367 3.803426 4.510638 5.036470 2.091188 8.602123 6.025513 7.871939 3.907614 4.704543 6.134726 7.484002 9.819809 2.485908 9.370128 3.363684 5.835197 1.099732 5.261706 10.462188 10.480786 9.826502 9.841191 8.673946 5.839461 6.457287 6.455190 0.000000 3.577823 2.691759 4.066924 5.681062 2.128456 8.881743 6.071390 8.555258 4.373991 4.703679 6.516301 7.942125 10.216137 3.227727 10.001681 2.734511 5.121053 1.102130 6.147175 10.893542 10.761387 10.442404 10.612273 8.771843 4.869502 5.662431 5.935763 1.809980 0.000000 3.580217 2.690191 4.066336 5.683870 2.128438 8.885946 6.072997 8.560029 4.375501 4.704406 6.519080 7.946077 10.219252 3.229173 10.008271 2.733731 5.120136 1.102104 6.150724 10.747045 10.910907 10.602213 10.469769 8.774466 4.869585 5.937227 5.658068 1.810160 1.786382 0.000000 0.9971849 0.2223275 0.1826437 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= 197 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7666 LenP2D= 25237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.02D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -865.816430714113 -865.436529297554 0.379901416559 -865.920829665899 -0.484300368345 -866.152550046145 -0.231720380246 -866.156455103238 -0.003905057093 -866.164745235753 -0.008290132515 -866.165183862043 -0.000438626290 -866.165274834506 -0.000090972463 -866.165298712374 -0.000023877869 -866.165300872256 -0.000002159882 -866.165322340006 -0.000021467750 -866.165321424324 0.000000915682 -866.165322835045 -0.000001410720 -866.165322870143 -0.000000035098 -866.165322939392 -0.000000069250 -866.165322943119 -0.000000003727 -866.165322943283 -0.000000000164 -866.165322943331 -0.000000000049 -866.165322943342 -0.000000000011 -866.165322943 19 8.624677849909e+02 -4.606421048591e+03 1.585264292022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56496663e+00 7.62446073e-01 -3.89464777e-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 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002385329 -0.069560517 0.039806260 0.058033192 0.029385053 -0.015877559 -0.006685430 -0.000532082 -0.000050180 0.008531555 0.018012419 -0.009056776 0.001814929 0.005615957 -0.003250048 0.001103665 -0.003584679 0.021947815 -0.003708798 -0.005746808 0.001009850 0.008434173 -0.007532948 0.009696200 0.002939577 0.010130434 -0.005302855 0.000312977 -0.017716244 0.010253021 0.001875063 0.003137534 -0.001663433 -0.006076212 0.006645447 -0.013674630 -0.005275219 -0.000007645 -0.015557522 -0.006212839 0.057581156 -0.033172635 -0.001012690 -0.004314990 0.000154136 -0.050975222 -0.023113461 0.012593948 0.001783734 0.001640724 -0.001157130 0.001004664 -0.001538982 0.000899926 -0.006199597 -0.006000844 0.003838322 -0.000957877 0.001679337 0.003791807 0.002012432 0.001892118 0.000347155 0.000994499 -0.001127556 -0.001404196 0.001083964 0.002341072 0.000796216 0.005892874 0.003555900 -0.005760858 -0.002996127 -0.005687570 0.003422923 -0.000347638 -0.001237935 0.000315400 -0.000274808 -0.001039637 0.001248860 -0.005290506 0.004552627 -0.002688095 -0.001081621 0.000913282 -0.001401551 -0.001108045 0.001658838 -0.000104371 0.069560517 0.015443627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.180540339883 -866.180550763928 -0.000010424045 -866.180548209455 0.000002554473 -866.180551067025 -0.000002857571 -866.180551128583 -0.000000061557 -866.180551135720 -0.000000007138 -866.180551135979 -0.000000000258 -866.180551136049 -0.000000000070 -866.180551136072 -0.000000000024 -866.180551136 9 8.623349924236e+02 -4.611329694434e+03 1.587749033891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 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 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1.13251 0.85919 0.97238 0.85953 1.09834 1.17249 1.11145 0.27735 0.38409 0.39613 1.15913 0.83109 0.82120 0.70735 0.95936 1.03149 1.11314 0.02958 0.18940 0.32343 1.15915 0.83105 0.83472 0.73694 0.97736 1.05173 1.09135 0.10835 0.24622 0.34775 1.15926 0.83099 0.82755 0.71910 0.97267 1.00536 1.08604 0.11751 0.17078 0.33086 1.15910 0.83124 0.81876 0.71253 0.93281 1.04455 1.14420 0.11162 0.28055 0.40581 1.15977 0.83028 0.88361 0.77060 0.91091 1.04253 0.96424 -0.05001 0.27441 0.29897 1.15986 0.83026 0.88599 0.78063 0.89178 1.02421 0.96588 0.01546 0.28621 0.29892 1.17415 0.81406 0.74852 0.32456 0.84382 0.90225 0.90636 -0.06519 0.05597 0.15986 1.17425 0.81403 0.76546 0.31865 0.85463 0.88582 0.86367 -0.06743 0.12569 0.17619 1.17434 0.81404 0.77652 0.28078 0.91657 0.82263 0.83268 -0.06952 0.13751 0.17477 1.17440 0.81390 0.77977 0.28719 0.90241 0.84374 0.82253 -0.01372 0.10026 0.15366 1.17436 0.81425 0.73383 0.62082 0.78505 0.90017 0.93470 0.06681 0.14700 0.19014 1.17447 0.81395 0.78401 0.22241 0.87463 0.83626 0.79971 0.12871 0.09395 0.13782 1.17437 0.81419 0.73685 0.65460 0.81625 0.88304 0.92543 0.10524 0.15743 0.20552 1.17443 0.81437 0.78556 0.16230 0.85699 0.83301 0.81432 0.06652 0.13141 0.15183 1.17423 0.81436 0.73562 0.71012 0.99720 0.80063 0.89751 0.19728 0.11695 0.17276 1.17424 0.81434 0.73579 0.70282 0.77595 0.95642 0.96010 0.07980 0.19092 0.20752 0.47336 0.15927 0.51556 0.25473 0.51557 0.25440 0.51378 0.24961 0.51389 0.24922 0.48602 0.18639 0.50294 0.22248 0.50928 0.24499 0.50931 0.24504 0.50394 0.22715 0.50834 0.24013 0.50833 0.24009 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 O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.256128 -0.263458 -0.165161 -0.384607 -0.220135 -0.441152 -0.085310 -0.139187 0.135643 0.089047 0.139681 0.135844 -0.367124 0.134079 -0.472914 0.209265 -0.616668 -0.597896 0.367373 0.229703 0.230034 0.236609 0.236888 0.327592 0.274577 0.245738 0.245651 0.268906 0.251536 0.251574 0.00000 -1.82779756e+00 9.27702684e-01 -6.19934973e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6458 2.3580 -1.5757 5.4430 -93.9951 -108.8528 -105.9066 -6.3404 4.0371 3.0724 8.9230 -5.9346 -2.9884 -6.3404 4.0371 3.0724 -148.0767 60.0728 -35.3043 -12.4457 -8.4739 0.5347 -1.9660 23.1235 -30.9094 10.4037 -5356.4055 -1029.4557 -492.8892 -305.9353 160.4273 -20.6517 300.2073 -11.4917 289.6583 -1192.3389 -1060.8733 -261.6704 133.1633 -21.1708 -2.9787 0 -866.1805511 9.928E-9 3.733E-5 6.6340689,-4.4122512,-2.2218177,-4.713968,3.0015175,2.2842481 C01 [X(C10H12N6O2)] -1.8277976 0.9277027 -0.619935 @ -0.000026053 -0.000006765 -0.000038282 -0.000069140 -0.000042880 0.000042873 0.000015772 -0.000004899 0.000025790 0.000062921 0.000012159 0.000032659 -0.000067350 -0.000060432 0.000031530 0.000064074 0.000060178 0.000062988 0.000041308 -0.000042601 0.000028082 -0.000014449 0.000040558 0.000015900 -0.000037163 -0.000008864 -0.000063528 -0.000056539 0.000014958 0.000013446 -0.000048715 0.000061876 -0.000046879 0.000013384 -0.000071236 -0.000037001 -0.000040286 -0.000083582 -0.000000364 0.000093215 0.000014617 0.000066522 0.000018663 0.000047909 -0.000008042 0.000101755 0.000084965 -0.000092554 -0.000005343 0.000001112 0.000011902 0.000007792 0.000016970 -0.000013408 -0.000008586 -0.000007333 -0.000006395 -0.000008609 0.000033474 0.000019085 -0.000008125 0.000011500 -0.000005855 -0.000014282 -0.000023420 -0.000026636 -0.000001102 -0.000028864 0.000008595 -0.000012527 -0.000015674 -0.000027808 -0.000002164 0.000003092 0.000003317 -0.000001038 -0.000001822 0.000008696 0.000005029 0.000004525 0.000001715 0.000001701 -0.000000685 -0.000004430 -0.000003223 -0.000004324 0.000001719 -0.000000920 -0.000004509 -0.000003639 236.14599999999984 AuxInfo=1/0/N:17,18,13,15,9,12,11,10,14,16,6,8,4,7,3,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2,17.1,18.1/rA:30O1O1NNNNN2N2C3C3C3C3CC3CC3CCHHHHHHHHHHHH/rB:;;;;;;;s4;s3s7s9;s4s7;s6s8s11;s6;s1s5s9;s8s13;s2s3s5;s3;s5;s4;s13;s13;s15;s15;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000225172 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H12N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.14599999999984 0 1 AuxInfo=1/0/N:17,18,13,15,9,12,11,10,14,16,6,8,4,7,3,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2,17.1,18.1/rA:30O1O1NNNNN2N2C3C3C3C3CC3CC3CCHHHHHHHHHHHH/rB:;;;;;;;s4;s3s7s9;s4s7;s6s8s11;s6;s1s5s9;s8s13;s2s3s5;s3;s5;s4;s13;s13;s15;s15;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19063.inp" -scrdir="/scratch/" chk=000225172-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 000225172 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000120 0.000046 0.042484 0.010175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.489369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1295.0651554832 204 480 204 65 65 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 30 30 30 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 0 236.14599999999984 AuxInfo=1/0/N:17,18,13,15,9,12,11,10,14,16,6,8,4,7,3,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2,17.1,18.1/rA:30O1O1NNNNN2N2C3C3C3C3CC3CC3CCHHHHHHHHHHHH/rB:;;;;;;;s4;s3s7s9;s4s7;s6s8s11;s6;s1s5s9;s8s13;s2s3s5;s3;s5;s4;s13;s13;s15;s15;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.721374 0.000000 4.202908 2.346734 0.000000 3.107931 5.443854 3.550081 0.000000 2.377190 2.344480 2.421061 3.739121 0.000000 6.838910 7.781899 5.437631 3.739005 6.912457 0.000000 4.729890 4.818654 2.479736 2.282089 4.124014 2.965854 0.000000 5.766046 8.130627 5.955567 2.899246 6.627241 2.310995 3.710140 0.000000 2.418802 4.088670 2.438274 1.392228 2.374662 4.695101 2.312402 4.255834 0.000000 3.695626 3.587615 1.385437 2.222888 2.746498 4.294212 1.387802 4.584283 1.407906 0.000000 4.403094 5.750145 3.523650 1.381106 4.524779 2.471837 1.367862 2.438515 2.233016 2.168820 0.000000 5.585749 7.180971 4.906970 2.484124 5.965504 1.385260 2.515137 1.325229 3.629759 3.593559 1.458105 0.000000 7.904763 9.238437 6.899207 4.816000 8.246618 1.479845 4.420348 2.484943 5.947360 5.710938 3.726223 2.337524 0.000000 1.267660 3.697626 2.935910 2.579155 1.440419 6.123124 3.686768 5.461122 1.441114 2.513543 3.652593 5.000939 7.335267 0.000000 7.271419 9.421102 7.161793 4.367279 8.061716 2.365823 4.757975 1.505611 5.687787 5.835330 3.671926 2.255957 1.582832 6.942977 0.000000 3.710678 1.263275 1.417845 4.182415 1.425866 6.700264 3.743200 6.900501 2.825775 2.424182 4.553303 6.000933 8.131341 2.566936 8.222657 0.000000 5.678404 2.826655 1.475496 4.692399 3.783157 5.649297 2.972500 6.680924 3.789267 2.485695 4.283905 5.473854 7.124683 4.411344 7.689206 2.501779 0.000000 2.820964 2.725205 3.749606 5.044431 1.481701 8.372551 5.605713 7.941813 3.748837 4.226932 5.955503 7.376552 9.681639 2.499448 9.408866 2.455779 4.957485 0.000000 3.091667 6.255879 4.511866 1.022141 4.326619 4.138420 3.254491 2.685148 2.176076 3.223260 2.135743 2.765947 4.961913 2.981790 4.187300 4.995376 5.703556 5.473269 0.000000 8.577209 9.764690 7.431801 5.509085 8.860561 2.147210 4.991463 3.234607 6.599691 6.298283 4.402030 3.087956 1.106363 7.988432 2.247062 8.690589 7.562048 10.299629 5.669552 0.000000 8.597298 9.776460 7.443822 5.527650 8.876936 2.147728 5.003164 3.249751 6.617331 6.312315 4.417295 3.100968 1.105956 8.006905 2.247342 8.703941 7.569806 10.316394 5.689570 1.794498 0.000000 7.691572 10.031777 7.805913 4.919833 8.607186 3.126326 5.448187 2.138722 6.252825 6.476516 4.340489 3.000719 2.242721 7.447800 1.104952 8.826813 8.363108 9.917330 4.637456 3.009064 2.412238 0.000000 7.702404 10.054387 7.827150 4.931665 8.624968 3.143270 5.467512 2.140762 6.267852 6.495467 4.355829 3.013947 2.243178 7.462118 1.104538 8.847734 8.386579 9.934855 4.644309 2.412727 2.996982 1.782559 0.000000 7.110465 7.399976 5.065968 4.104633 6.836672 1.017514 2.721716 3.260395 4.805190 4.109502 2.731019 2.128850 2.241293 6.244359 3.366956 6.417135 5.030885 8.317368 4.698206 2.667219 2.666872 4.086051 4.103530 0.000000 6.100539 2.308957 2.089275 5.587015 3.934724 6.748368 4.040384 7.736321 4.527538 3.366689 5.317239 6.552068 8.223046 4.864626 8.777869 2.515918 1.099555 4.844920 6.573763 8.648555 8.654996 9.442694 9.467886 6.115276 0.000000 6.144718 3.584579 2.123840 4.849543 4.411868 5.346123 2.950963 6.559163 4.125277 2.792530 4.266690 5.316843 6.791644 4.896882 7.459621 3.226393 1.102956 5.623353 5.856757 7.304196 7.087383 8.039353 8.258430 4.664745 1.806130 0.000000 6.145839 3.580591 2.124151 4.855834 4.410552 5.359315 2.959888 6.570078 4.128680 2.796932 4.275590 5.328012 6.802359 4.897823 7.473729 3.224315 1.102973 5.620894 5.863183 7.089201 7.319307 8.251680 8.078914 4.676480 1.805965 1.793322 0.000000 2.273367 3.803427 4.510638 5.036470 2.091188 8.602123 6.025514 7.871940 3.907614 4.704543 6.134726 7.484002 9.819809 2.485908 9.370128 3.363684 5.835196 1.099732 5.261707 10.462188 10.480786 9.826501 9.841191 8.673946 5.839461 6.457287 6.455190 0.000000 3.577824 2.691760 4.066924 5.681062 2.128456 8.881744 6.071390 8.555259 4.373991 4.703679 6.516301 7.942124 10.216138 3.227728 10.001681 2.734510 5.121053 1.102130 6.147176 10.893543 10.761387 10.442404 10.612273 8.771843 4.869502 5.662431 5.935763 1.809981 0.000000 3.580216 2.690191 4.066337 5.683870 2.128438 8.885946 6.072997 8.560029 4.375500 4.704405 6.519079 7.946076 10.219252 3.229173 10.008271 2.733730 5.120136 1.102104 6.150724 10.747045 10.910907 10.602213 10.469769 8.774466 4.869585 5.937227 5.658068 1.810159 1.786382 0.000000 C10H12N6O2 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 0 236.14599999999984 AuxInfo=1/0/N:17,18,13,15,9,12,11,10,14,16,6,8,4,7,3,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2,17.1,18.1/rA:30O1O1NNNNN2N2C3C3C3C3CC3CC3CCHHHHHHHHHHHH/rB:;;;;;;;s4;s3s7s9;s4s7;s6s8s11;s6;s1s5s9;s8s13;s2s3s5;s3;s5;s4;s13;s13;s15;s15;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9971850 0.2223274 0.1826437 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= 8778 NPrTT= 45564 LenC2= 7666 LenP2D= 25237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.02D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -865.819381457326 -865.306849851892 0.512531605434 -865.864007637573 -0.557157785681 -866.169772020907 -0.305764383334 -866.169880927602 -0.000108906695 -866.179533657574 -0.009652729972 -866.180219016768 -0.000685359194 -866.180456866362 -0.000237849594 -866.180510533251 -0.000053666890 -866.180515007879 -0.000004474627 -866.180560439425 -0.000045431547 -866.180560218890 0.000000220536 -866.180560741247 -0.000000522357 -866.180560886944 -0.000000145697 -866.180560918182 -0.000000031238 -866.180560921971 -0.000000003789 -866.180560922309 -0.000000000337 -866.180560922325 -0.000000000016 -866.180560922347 -0.000000000022 -866.180560922 19 8.623350091175e+02 -4.611329642577e+03 1.587748917054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941000. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.72D-15 1.08D-09 XBig12= 5.40D+02 1.20D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.72D-15 1.08D-09 XBig12= 2.69D+02 3.20D+00. 90 vectors produced by pass 2 Test12= 9.72D-15 1.08D-09 XBig12= 1.02D+00 1.12D-01. 90 vectors produced by pass 3 Test12= 9.72D-15 1.08D-09 XBig12= 6.09D-04 2.23D-03. 72 vectors produced by pass 4 Test12= 9.72D-15 1.08D-09 XBig12= 1.36D-07 3.77D-05. 17 vectors produced by pass 5 Test12= 9.72D-15 1.08D-09 XBig12= 1.13D-11 3.40D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.08D-09 XBig12= 1.67D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.239 0.768 166.381 0.003 -0.041 78.778 425.762 13.514 395.443 0.055 0.040 124.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1775S 2017-12-10T10:55:16.000+01:00 -18.75241 -18.74963 -14.08196 -14.07347 -14.06451 -14.02893 -14.02439 -13.99037 -10.04658 -10.02650 -10.00050 -9.99515 -9.98907 -9.96677 -9.95090 -9.93822 -9.93518 -9.92595 -0.99278 -0.97371 -0.95862 -0.91501 -0.89984 -0.86406 -0.83305 -0.79357 -0.74417 -0.70309 -0.67226 -0.65720 -0.61621 -0.60579 -0.58400 -0.57238 -0.56410 -0.53068 -0.50294 -0.49190 -0.46949 -0.45860 -0.44374 -0.43498 -0.41636 -0.41268 -0.40930 -0.40111 -0.38613 -0.38109 -0.37247 -0.35882 -0.35660 -0.35202 -0.35191 -0.35102 -0.34786 -0.32703 -0.30066 -0.26461 -0.25815 -0.24341 -0.23715 -0.23139 -0.21942 -0.20766 -0.18898 -0.09505 -0.04425 -0.03318 0.04643 0.04749 0.06147 0.06692 0.06941 0.07807 0.08197 0.08855 0.09168 0.10031 0.10667 0.12307 0.12828 0.14018 0.14274 0.15411 0.16320 0.16513 0.16842 0.17545 0.17853 0.18783 0.19912 0.20101 0.20649 0.21863 0.23488 0.23832 0.24130 0.24332 0.24665 0.24782 0.26071 0.26401 0.26964 0.27521 0.29840 0.30109 0.31078 0.31377 0.32948 0.33577 0.33808 0.34504 0.35226 0.35506 0.35615 0.36468 0.37214 0.37798 0.39462 0.40168 0.42757 0.42860 0.44700 0.45255 0.46302 0.46834 0.47989 0.48420 0.49143 0.50082 0.52220 0.52802 0.53522 0.55716 0.57742 0.58872 0.60508 0.61228 0.63962 0.64783 0.64931 0.67623 0.70488 0.72938 0.74924 0.76167 0.78057 0.78204 0.80541 0.81641 0.82196 0.83241 0.85274 0.86423 0.88781 0.90772 0.90977 0.92713 0.93049 0.94584 0.97818 0.97930 1.02451 1.03877 1.05430 1.06021 1.06200 1.08175 1.10610 1.12825 1.14774 1.15285 1.15511 1.16664 1.19691 1.20951 1.26661 1.33297 1.35384 1.42269 1.43995 1.44471 1.49933 1.56924 1.67194 1.70600 22.30224 22.38779 22.44056 22.51560 22.54649 22.55474 22.57645 22.60012 22.65911 22.68164 31.45349 31.46856 31.47655 31.49353 31.54161 31.58370 41.54541 41.55542 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 O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.256053 -0.263414 -0.165048 -0.384569 -0.220009 -0.441150 -0.085393 -0.139221 0.135658 0.089015 0.139535 0.135999 -0.367216 0.134014 -0.472966 0.209119 -0.616578 -0.597902 0.367359 0.229734 0.230057 0.236643 0.236897 0.327580 0.274551 0.245713 0.245622 0.268920 0.251534 0.251570 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 O O N N N N N N C C C C C C C C C C -0.256053 -0.263414 -0.165048 -0.017210 -0.220009 -0.113571 -0.085393 -0.139221 0.135658 0.089015 0.139535 0.135999 0.092575 0.134014 0.000574 0.209119 0.149309 0.174122 0.00000 -1.80610776e+00 1.15096047e+00 -2.47756018e-03 2.59238925e+02 7.67721964e-01 1.66381083e+02 3.20607795e-03 -4.13300412e-02 7.87782284e+01 -9.6809 -6.8848 -0.0008 -0.0005 0.0001 2.9668 46.8065 57.7591 67.0200 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 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 46.7737 57.7526 67.0165 71.7248 98.8515 107.0205 109.6848 120.4935 157.9914 195.0009 230.3547 253.0863 254.7940 316.9380 318.1277 358.7984 372.0993 385.7771 419.0934 453.3402 472.4038 490.5072 569.5726 598.4596 656.3985 670.4576 703.6738 720.0830 732.6301 743.0692 756.9766 768.3284 822.7936 859.7630 920.3653 927.7153 941.8338 967.6599 992.0250 1026.1713 1040.9905 1077.2134 1105.0033 1128.9210 1132.1204 1152.3577 1168.8095 1192.5381 1212.6208 1227.7071 1239.8442 1262.7921 1276.0348 1288.8008 1306.5566 1370.1541 1376.2559 1411.9161 1419.2191 1427.4323 1466.9749 1472.2010 1474.1826 1478.5650 1480.8483 1499.1647 1512.3581 1538.8526 1573.9519 1609.8622 1613.7916 1656.6064 2981.2119 3006.2984 3008.2145 3013.1520 3026.8545 3061.9633 3095.6319 3105.9072 3138.2554 3139.1727 3568.0291 3616.6340 3.0279 2.9302 4.5395 4.9334 2.7820 1.5614 1.0592 2.4386 4.4660 6.1445 4.9629 4.9542 5.1672 3.3865 5.6556 4.1722 7.1228 8.8019 1.1218 6.3436 8.8985 7.9174 6.0785 6.2272 9.4988 8.0745 11.0147 5.5296 6.2651 7.9422 1.3074 4.8695 1.2186 6.7209 4.8216 4.4623 4.8465 3.4545 5.2258 3.6691 3.0445 1.6137 3.6931 1.3059 1.2981 1.8888 1.1274 3.5742 1.0795 2.8051 1.6630 4.5670 1.7816 1.7512 2.5200 8.1064 5.7060 2.0149 1.3387 1.2884 1.1281 1.0435 1.2009 1.0818 1.0423 1.2623 2.9726 4.3420 8.1386 7.9392 9.7901 10.6067 1.0572 1.0336 1.0603 1.0327 1.1083 1.1066 1.1026 1.1022 1.1010 1.1026 1.0825 1.0807 0.0039 0.0058 0.0120 0.0150 0.0160 0.0105 0.0075 0.0209 0.0657 0.1377 0.1552 0.1870 0.1976 0.2004 0.3372 0.3165 0.5811 0.7718 0.1161 0.7681 1.1700 1.1223 1.1618 1.3141 2.4113 2.1385 3.2134 1.6893 1.9813 2.5837 0.4414 1.6937 0.4861 2.9271 2.4063 2.2628 2.5330 1.9058 3.0300 2.2764 1.9439 1.1033 2.6568 0.9806 0.9802 1.4778 0.9074 2.9949 0.9352 2.4911 1.5062 4.2908 1.7091 1.7138 2.5346 8.9664 6.3677 2.3665 1.5886 1.5467 1.4303 1.3325 1.5377 1.3934 1.3467 1.6716 4.0059 6.0581 11.8790 12.1228 15.0221 17.1501 5.5361 5.5041 5.6535 5.5240 5.9824 6.1130 6.2256 6.2645 6.3886 6.4017 8.1194 8.3284 3.9312 2.5183 0.0075 2.2720 0.6722 0.9901 0.0003 3.3544 2.3128 22.1127 29.4113 0.6613 7.9552 3.5455 3.6545 10.3376 9.9827 22.6321 128.2086 5.1151 12.4852 19.6041 0.8844 2.6782 0.0232 5.5333 9.0964 4.2605 2.0220 34.5398 84.0530 0.5891 2.6875 1.2174 1.4679 3.4614 32.0028 44.8119 10.4243 24.5489 36.8966 0.0075 15.4996 0.2252 0.1846 9.5558 1.5840 23.9328 0.0338 4.7903 8.6019 36.6714 55.9612 28.4114 222.2319 30.0964 24.1382 95.0121 98.6729 144.0300 5.1580 18.4423 0.1413 4.1382 17.7178 31.2398 104.3835 99.5162 15.0913 128.0289 660.2894 379.2313 72.2110 34.3496 84.5521 26.5878 14.4869 46.9278 18.6209 16.7248 0.3834 0.8198 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