Gaussian 09 GINC-KIMIK2035 CBGUSER 000285476 EM64L-G09RevD.01 28-Mar-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 248.15339999999986 0 1 AuxInfo=1/0/N:18,19,13,12,9,14,16,17,8,10,11,15,6,4,5,7,1,2,3/E:(1,2)(3,4)(7,8)(10,11)(14,15)(17,18)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:35O1O1ONNNN2C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s8;s4;s5;s8s11;s8s10;s10s11;s6s7s9;s1s4;s2s5;s16;s17;s9;s9;s12;s13;s14;s4;s5;s6;s6;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13291.inp" -scrdir="/scratch/" chk=000285476.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 000285476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 13 14 16 17 18 18 18 19 19 19 16 17 7 35 10 16 25 11 17 26 15 27 28 15 9 12 13 15 20 21 13 14 12 14 22 23 24 18 19 29 30 31 32 33 34 1.2109 1.2141 1.4014 1.0112 1.4284 1.4206 1.0222 1.4314 1.4173 1.0216 1.4159 1.0155 1.0193 1.3165 1.5063 1.4015 1.3974 1.5146 1.1176 1.1146 1.4049 1.4095 1.4005 1.4079 1.0944 1.0959 1.0833 1.5035 1.5022 1.0978 1.1044 1.0981 1.0982 1.1045 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 10 16 11 11 17 15 15 27 3 9 9 12 8 8 8 15 15 20 4 4 13 5 5 12 8 8 11 8 8 10 10 10 11 6 6 7 1 1 4 2 2 5 16 16 16 29 29 30 17 17 17 32 32 33 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 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 18 18 18 19 19 19 19 19 19 35 16 25 25 17 26 26 27 28 28 15 12 13 13 15 20 21 20 21 21 13 14 14 12 14 14 11 22 22 10 23 23 11 24 24 7 9 9 4 18 18 5 19 19 29 30 31 30 31 31 32 33 34 33 34 34 101.7007 126.3394 115.5855 118.0744 125.5541 115.8544 118.5339 115.228 116.3246 111.8271 113.2728 119.25 120.0928 120.6556 111.8439 110.7212 110.4163 109.5319 109.3728 104.7077 122.241 116.7883 120.9679 121.6159 117.473 120.9097 119.5458 120.2178 120.2363 119.352 120.3271 120.3191 118.5254 120.7527 120.7207 126.2712 117.0805 116.3499 122.6271 124.0467 113.3257 122.3965 123.8916 113.7116 112.7196 109.5894 112.6227 106.6911 108.2267 106.6476 112.663 109.6925 112.6946 106.6432 108.1323 106.6682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 16 16 25 25 10 10 25 25 17 17 26 26 11 11 26 26 27 27 28 28 3 3 12 12 12 13 13 13 9 9 13 13 9 9 12 12 8 8 20 20 21 21 4 4 14 14 4 4 13 13 5 5 14 14 5 5 12 12 1 1 1 4 4 4 2 2 2 5 5 5 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 7 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 15 15 15 15 15 15 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 15 13 14 13 14 1 18 1 18 12 14 12 14 2 19 2 19 7 9 7 9 6 9 15 20 21 15 20 21 11 22 11 22 10 23 10 23 6 7 6 7 6 7 8 23 8 23 11 24 11 24 8 22 8 22 10 24 10 24 29 30 31 29 30 31 32 33 34 32 33 34 -179.0928 5.0995 -175.4997 -175.2152 4.1855 1.0502 -179.1799 -178.6281 1.1419 13.0024 -167.4136 -169.8111 9.7729 -0.0595 179.7542 -177.1775 2.6362 18.8644 -167.6691 152.6274 -33.9061 -7.2258 179.2657 -68.2778 169.2598 53.7638 112.1678 -10.2946 -125.7906 178.4291 -1.4411 -2.019 178.1108 179.8812 -0.6156 0.3331 179.8363 76.4633 -109.4125 -160.398 13.7262 -46.1747 127.9495 -179.6228 0.8739 1.001 -178.5023 179.9678 -0.426 -0.6233 178.9829 -178.0229 1.8473 2.4073 -177.7225 179.3198 -0.2865 -1.0931 179.3006 118.2492 -0.4042 -118.9417 -61.5169 179.8297 61.2921 117.2676 -1.3589 -120.0369 -62.5429 178.8306 60.1526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9272 LenP2D= 29521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.60D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00271 0.00719 0.00724 0.01062 0.01220 0.01289 0.01316 0.01364 0.01367 0.01425 0.01461 0.01509 0.01590 0.01660 0.01792 0.01808 0.01972 0.02004 0.02063 0.02078 0.02093 0.02277 0.03682 0.03772 0.04967 0.05677 0.06392 0.07163 0.07190 0.07512 0.07517 0.10122 0.13378 0.14831 0.15309 0.15915 0.15951 0.16000 0.16000 0.16001 0.16002 0.16011 0.16014 0.16040 0.16293 0.16326 0.16769 0.20887 0.22668 0.22996 0.23286 0.23568 0.23748 0.23855 0.24657 0.24978 0.24988 0.25005 0.25008 0.25354 0.26908 0.31362 0.31652 0.31837 0.32022 0.32106 0.32318 0.32945 0.33191 0.33506 0.33862 0.33886 0.33899 0.33936 0.34271 0.34516 0.35657 0.36157 0.39252 0.41080 0.41312 0.41938 0.42281 0.43551 0.43873 0.44005 0.44083 0.44631 0.44694 0.45005 0.45539 0.45860 0.46103 0.49618 0.53447 0.67299 0.88558 0.98731 RFO step: Lambda=-8.91748948D-08. 1 2 3 0.00188808 0.00000213 0.00000000 0.00000178 0.00000021 0.00000021 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 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 2.38726 2.39140 2.84081 1.86792 2.69213 2.64722 1.93296 2.69453 2.64353 1.93295 2.60494 1.92437 1.92065 2.51260 2.88533 2.67410 2.67143 2.87808 2.08341 2.09243 2.68044 2.67930 2.68102 2.67454 2.06428 2.06250 2.07784 2.89183 2.89060 2.09005 2.07707 2.08988 2.09009 2.07710 2.08972 1.77104 2.25082 2.01382 2.01852 2.24634 2.01501 2.02138 2.05296 2.11462 2.10774 1.87180 2.08249 2.08864 2.11185 1.97231 1.93847 1.91382 1.86275 1.89226 1.88116 2.14830 2.04076 2.09413 2.14440 2.04778 2.09096 2.08591 2.11754 2.07963 2.08259 2.11342 2.08717 2.10080 2.09091 2.09148 2.17378 2.08019 2.02879 2.16044 2.14253 1.98022 2.15891 2.14077 1.98349 1.94404 1.89279 1.94350 1.89699 1.88835 1.89718 1.94186 1.89342 1.94616 1.89591 1.88766 1.89780 -3.11557 0.04120 -3.10333 -3.10778 0.03088 0.00163 -3.14044 -3.13256 0.00855 0.12866 -3.02296 -3.04718 0.08439 -0.01381 3.12323 -3.12106 0.01599 0.02818 3.13749 3.03633 -0.13754 -0.00584 -3.11601 -1.59387 2.59651 0.51925 1.52646 -0.56634 -2.64361 3.10612 -0.05187 -0.01392 3.11127 -3.11943 0.02001 0.00053 3.13997 0.94898 -2.22226 3.08471 -0.08653 -1.17631 1.93564 -3.13476 0.00895 0.00986 -3.12962 3.13760 -0.00396 -0.00683 3.13479 -3.13499 0.02265 0.01687 -3.10868 -3.13852 0.00305 -0.00663 3.13493 2.08090 -0.00591 -2.09263 -1.06022 3.13616 1.04944 2.04259 -0.04198 -2.13149 -1.09451 3.10411 1.01460 -0.00004 -0.00001 0.00004 -0.00006 0.00002 0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00010 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00002 0.00005 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00004 0.00004 -0.00003 0.00000 0.00003 -0.00005 0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00006 0.00004 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00008 0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00006 -0.00002 -0.00002 0.00000 0.00021 -0.00007 -0.00004 -0.00008 -0.00004 -0.00017 0.00001 -0.00017 0.00001 -0.00061 -0.00060 -0.00045 -0.00044 0.00026 0.00013 0.00011 -0.00002 -0.00005 0.00016 0.00002 0.00024 -0.00039 -0.00059 -0.00081 -0.00080 -0.00084 -0.00066 -0.00065 -0.00069 0.00015 0.00004 0.00000 -0.00011 -0.00006 -0.00012 0.00009 0.00002 0.00003 0.00023 0.00005 0.00024 0.00007 0.00027 -0.00010 -0.00003 -0.00013 -0.00007 0.00006 0.00010 0.00009 0.00013 -0.00003 0.00007 -0.00004 0.00006 -0.00002 -0.00006 -0.00001 -0.00004 0.00000 0.00002 0.00002 -0.00017 -0.00016 -0.00015 -0.00044 -0.00040 -0.00041 -0.00031 -0.00027 -0.00028 -0.00005 -0.00002 0.00008 -0.00007 0.00006 0.00008 -0.00002 0.00003 0.00004 -0.00001 0.00009 0.00003 0.00003 -0.00003 0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00007 0.00004 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00003 0.00004 0.00003 0.00004 0.00004 0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00005 0.00000 0.00006 0.00009 0.00001 -0.00005 -0.00011 -0.00001 -0.00002 0.00003 -0.00002 -0.00005 -0.00007 0.00000 0.00012 0.00002 0.00005 -0.00005 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00004 -0.00003 -0.00004 0.00007 -0.00001 0.00000 0.00000 -0.00003 -0.00006 0.00008 0.00003 0.00009 -0.00012 -0.00003 0.00009 -0.00007 -0.00001 0.00012 0.00003 -0.00006 -0.00005 -0.00004 -0.00009 0.00012 0.00012 -0.00013 -0.00005 0.00002 -0.00006 0.00004 0.00005 0.00014 0.00015 0.00025 0.00012 0.00015 0.00002 -0.00075 -0.00074 -0.00049 -0.00048 -0.00002 -0.00001 -0.00029 -0.00027 0.00006 -0.00002 0.00052 0.00043 -0.00023 -0.00014 -0.00056 -0.00051 -0.00046 -0.00079 -0.00074 -0.00070 -0.00003 0.00014 0.00020 0.00038 0.00012 0.00005 -0.00011 -0.00019 0.00134 0.00126 0.00127 0.00119 0.00136 0.00127 0.00000 0.00008 0.00000 0.00007 0.00002 0.00015 0.00003 0.00016 -0.00017 -0.00034 -0.00018 -0.00035 0.00005 -0.00007 0.00006 -0.00007 -0.00052 -0.00051 -0.00057 -0.00039 -0.00039 -0.00044 -0.00208 -0.00195 -0.00212 -0.00209 -0.00197 -0.00214 -0.00004 -0.00002 0.00008 -0.00009 0.00007 0.00006 -0.00002 0.00004 0.00002 -0.00001 0.00007 0.00003 0.00003 -0.00003 0.00004 0.00002 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00004 0.00004 0.00002 -0.00001 0.00005 0.00001 0.00000 0.00003 0.00005 0.00004 0.00004 0.00005 0.00002 -0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00005 0.00012 -0.00003 -0.00003 -0.00012 0.00001 -0.00006 0.00005 -0.00009 0.00000 -0.00008 0.00001 0.00014 0.00004 0.00004 -0.00006 0.00002 0.00001 -0.00004 0.00003 -0.00004 0.00000 0.00004 -0.00005 -0.00003 0.00007 -0.00001 0.00000 0.00002 -0.00001 -0.00013 0.00014 0.00002 0.00009 -0.00010 -0.00002 0.00008 -0.00007 0.00002 0.00009 0.00007 -0.00007 -0.00007 -0.00005 -0.00008 0.00009 0.00018 -0.00014 -0.00007 0.00002 0.00015 -0.00004 0.00001 0.00006 0.00010 0.00008 0.00013 -0.00002 0.00003 -0.00136 -0.00134 -0.00094 -0.00092 0.00024 0.00012 -0.00018 -0.00029 0.00001 0.00014 0.00054 0.00067 -0.00062 -0.00074 -0.00136 -0.00131 -0.00130 -0.00145 -0.00140 -0.00139 0.00011 0.00018 0.00020 0.00027 0.00006 -0.00008 -0.00003 -0.00016 0.00137 0.00148 0.00131 0.00143 0.00143 0.00154 -0.00009 0.00004 -0.00013 0.00000 0.00008 0.00025 0.00012 0.00029 -0.00020 -0.00026 -0.00022 -0.00028 0.00004 -0.00013 0.00006 -0.00011 -0.00051 -0.00050 -0.00054 -0.00056 -0.00055 -0.00059 -0.00252 -0.00235 -0.00253 -0.00240 -0.00223 -0.00242 2.38722 2.39138 2.84089 1.86783 2.69220 2.64728 1.93294 2.69457 2.64355 1.93293 2.60500 1.92440 1.92068 2.51256 2.88537 2.67412 2.67148 2.87806 2.08338 2.09241 2.68044 2.67933 2.68097 2.67459 2.06430 2.06249 2.07789 2.89183 2.89059 2.09009 2.07712 2.08991 2.09013 2.07715 2.08974 1.77101 2.25083 2.01379 2.01854 2.24632 2.01498 2.02144 2.05309 2.11459 2.10771 1.87168 2.08250 2.08858 2.11190 1.97222 1.93846 1.91374 1.86275 1.89240 1.88120 2.14834 2.04070 2.09414 2.14441 2.04774 2.09100 2.08587 2.11753 2.07967 2.08254 2.11340 2.08724 2.10078 2.09091 2.09149 2.17377 2.08006 2.02894 2.16045 2.14261 1.98012 2.15889 2.14086 1.98342 1.94406 1.89288 1.94357 1.89692 1.88828 1.89713 1.94178 1.89351 1.94634 1.89577 1.88759 1.89782 -3.11542 0.04116 -3.10333 -3.10772 0.03098 0.00171 -3.14031 -3.13258 0.00858 0.12731 -3.02429 -3.04812 0.08347 -0.01358 3.12335 -3.12123 0.01570 0.02819 3.13763 3.03687 -0.13688 -0.00645 -3.11674 -1.59523 2.59520 0.51795 1.52501 -0.56774 -2.64500 3.10624 -0.05169 -0.01371 3.11155 -3.11937 0.01993 0.00050 3.13981 0.95035 -2.22077 3.08602 -0.08510 -1.17488 1.93718 -3.13485 0.00899 0.00972 -3.12962 3.13768 -0.00372 -0.00671 3.13508 -3.13518 0.02239 0.01665 -3.10896 -3.13848 0.00292 -0.00657 3.13483 2.08039 -0.00641 -2.09317 -1.06078 3.13561 1.04885 2.04008 -0.04433 -2.13402 -1.09691 3.10187 1.01218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000017 0.008522 0.001888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.749352e-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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 13 14 16 17 18 18 18 19 19 19 16 17 7 35 10 16 25 11 17 26 15 27 28 15 9 12 13 15 20 21 13 14 12 14 22 23 24 18 19 29 30 31 32 33 34 1.2633 1.2655 1.5033 0.9885 1.4246 1.4008 1.0229 1.4259 1.3989 1.0229 1.3785 1.0183 1.0164 1.3296 1.5269 1.4151 1.4137 1.523 1.1025 1.1073 1.4184 1.4178 1.4187 1.4153 1.0924 1.0914 1.0995 1.5303 1.5296 1.106 1.0991 1.1059 1.106 1.0992 1.1058 -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 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 7 10 10 16 11 11 17 15 15 27 3 9 9 12 8 8 8 15 15 20 4 4 13 5 5 12 8 8 11 8 8 10 10 10 11 6 6 7 1 1 4 2 2 5 16 16 16 29 29 30 17 17 17 32 32 33 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 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 18 18 18 19 19 19 19 19 19 35 16 25 25 17 26 26 27 28 28 15 12 13 13 15 20 21 20 21 21 13 14 14 12 14 14 11 22 22 10 23 23 11 24 24 7 9 9 4 18 18 5 19 19 29 30 31 30 31 31 32 33 34 33 34 34 101.4734 128.9624 115.3836 115.6528 128.7055 115.4514 115.8168 117.6261 121.1588 120.7646 107.2463 119.3181 119.6704 121.0 113.0051 111.066 109.6539 106.7275 108.4184 107.7825 123.0884 116.9267 119.9847 122.865 117.3291 119.8034 119.5137 121.3259 119.1538 119.3235 121.0903 119.5861 120.3667 119.8005 119.8327 124.5485 119.1863 116.2413 123.7839 122.7578 113.4583 123.6965 122.6574 113.6456 111.3851 108.449 111.3542 108.6896 108.1947 108.7003 111.2606 108.4851 111.5069 108.6279 108.1549 108.7361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 35 16 16 25 25 10 10 25 25 17 17 26 26 11 11 26 26 27 27 28 28 3 3 12 12 12 13 13 13 9 9 13 13 9 9 12 12 8 8 20 20 21 21 4 4 14 14 4 4 13 13 5 5 14 14 5 5 12 12 1 1 1 4 4 4 2 2 2 5 5 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 7 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 15 15 15 15 15 15 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 15 13 14 13 14 1 18 1 18 12 14 12 14 2 19 2 19 7 9 7 9 6 9 15 20 21 15 20 21 11 22 11 22 10 23 10 23 6 7 6 7 6 7 8 23 8 23 11 24 11 24 8 22 8 22 10 24 10 24 29 30 31 29 30 31 32 33 34 32 33 -178.5091 2.3604 -177.8078 -178.0625 1.7692 0.0934 -179.9342 -179.4826 0.4897 7.3718 -173.2026 -174.5904 4.8353 -0.7915 178.948 -178.8234 0.9162 1.6146 179.7648 173.969 -7.8807 -0.3344 -178.534 -91.3219 148.769 29.7507 87.4599 -32.4492 -151.4675 177.9677 -2.9719 -0.7974 178.2629 -178.7305 1.1464 0.0304 179.9073 54.3726 -127.3259 176.7407 -4.9579 -67.3977 110.9037 -179.6085 0.5128 0.5647 -179.3141 179.7713 -0.2269 -0.3914 179.6104 -179.6214 1.2977 0.9666 -178.1143 -179.8238 0.1745 -0.3797 179.6185 119.2268 -0.3388 -119.8988 -60.7459 179.6885 60.1285 117.032 -2.4052 -122.1253 -62.7106 177.8522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15339999999986 AuxInfo=1/0/N:18,19,13,12,9,14,16,17,8,10,11,15,6,4,5,7,1,2,3/E:(1,2)(3,4)(7,8)(10,11)(14,15)(17,18)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:35O1O1ONNNN2C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s8;s4;s5;s8s11;s8s10;s10s11;s6s7s9;s1s4;s2s5;s16;s17;s9;s9;s12;s13;s14;s4;s5;s6;s6;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.916108 0.000000 6.969918 6.263885 0.000000 2.310719 6.572089 7.333276 0.000000 6.623863 2.307897 7.140517 4.843319 0.000000 6.946316 3.836868 2.716068 6.718633 5.098312 0.000000 5.772871 5.891606 1.401424 6.260372 6.481284 2.437903 0.000000 4.147926 4.105781 4.542130 3.744286 3.744309 3.180478 3.393391 0.000000 4.806801 4.740315 3.668508 4.997374 4.980748 2.500298 2.407738 1.506264 0.000000 2.922916 5.230707 6.339345 1.428419 3.715730 5.399054 5.263683 2.418911 3.802988 0.000000 5.272765 2.903398 6.236797 3.706696 1.431384 4.431450 5.403125 2.421032 3.796177 2.421606 0.000000 5.215668 2.781737 5.142611 4.228206 2.472225 3.189017 4.243464 1.401532 2.509215 2.800720 1.400469 0.000000 2.808716 5.169171 5.241543 2.481013 4.235844 4.426536 4.041753 1.397378 2.516391 1.404930 2.804993 2.431896 0.000000 4.308716 4.278434 6.788705 2.417035 2.426982 5.417669 5.858268 2.815272 4.321476 1.409540 1.407854 2.443152 2.449202 0.000000 5.768547 4.704561 2.270453 5.897242 5.406817 1.415908 1.316463 2.502133 1.514627 4.700820 4.402858 3.128471 3.520863 5.076386 0.000000 1.210930 7.764211 7.575973 1.420590 6.186942 7.351571 6.446592 4.416348 5.381245 2.542308 4.956744 5.223521 3.021822 3.769001 6.315736 0.000000 7.795577 1.214064 7.116811 6.164414 1.417273 4.831639 6.651856 4.395064 5.336958 4.942669 2.533129 3.001676 5.205648 3.760306 5.500240 7.466414 0.000000 2.401100 9.011374 8.915389 2.443318 7.244119 8.804984 7.844801 5.888537 6.883191 3.820934 6.149391 6.598346 4.501144 4.832943 7.779836 1.503451 8.589127 0.000000 9.064267 2.400981 8.480294 7.246326 2.444948 6.202987 8.105013 5.870685 6.834604 6.155735 3.820324 4.479581 6.593545 4.844895 6.966404 8.613232 1.502248 9.607918 0.000000 4.273288 5.834893 3.881907 4.977541 5.878171 3.408215 2.490111 2.170051 1.117605 4.014675 4.586950 3.433620 2.615281 4.837670 2.162179 5.059456 6.367320 6.537210 7.863468 0.000000 5.558344 4.679071 4.329296 5.703523 5.149839 2.693436 3.180755 2.163896 1.114590 4.468140 4.121017 2.780683 3.281442 4.824127 2.157868 6.128931 5.353097 7.627104 6.803920 1.767448 0.000000 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85926 0.97125 0.83830 1.29365 1.10311 1.02299 0.40325 0.24749 0.33883 1.13241 0.85928 0.96887 0.83831 1.32350 1.06922 1.03053 0.43297 0.20263 0.37316 1.13243 0.85936 0.95462 0.93385 1.12863 1.13865 1.13953 0.38341 0.38875 0.39518 1.15917 0.83111 0.82197 0.76094 0.97062 1.00057 1.13954 0.12543 0.23512 0.44437 1.15916 0.83111 0.82173 0.76124 0.96969 0.98304 1.15854 0.13596 0.18533 0.48544 1.15922 0.83117 0.83282 0.76640 0.94700 1.05680 1.10729 0.18425 0.32204 0.39436 1.16006 0.82995 0.91921 0.76130 1.11072 0.85421 0.85225 0.31560 0.14733 0.14979 1.17438 0.81381 0.75901 0.37936 0.93201 0.89452 0.76659 -0.35588 -0.13978 0.15623 1.17419 0.81415 0.71954 0.74115 0.95486 0.86590 0.88707 0.25791 0.08473 0.15958 1.17439 0.81401 0.76769 0.28433 0.86434 0.89539 0.81767 -0.17619 -0.16173 0.15406 1.17437 0.81399 0.76589 0.28900 0.82539 0.93487 0.82096 -0.13485 -0.17855 0.13848 1.17425 0.81393 0.74257 0.57518 0.94835 0.90057 0.81510 0.13279 0.18284 0.24151 1.17428 0.81394 0.74530 0.59220 0.96953 0.88376 0.80094 0.20781 0.19844 0.23629 1.17421 0.81408 0.73506 0.59694 0.90971 0.91009 0.85487 0.25052 0.22837 0.28133 1.17443 0.81418 0.77635 0.26897 0.81739 0.86129 0.85716 0.04494 0.09369 0.11102 1.17451 0.81415 0.79559 0.21617 0.85422 0.88213 0.76470 0.08934 0.04552 0.13146 1.17452 0.81415 0.79544 0.21779 0.88366 0.86968 0.74626 0.07137 0.05010 0.14120 1.17415 0.81428 0.72512 0.71945 0.92374 0.90482 0.92891 0.22911 0.19130 0.20987 1.17415 0.81429 0.72499 0.71976 0.89781 0.93145 0.92876 0.18599 0.23603 0.20465 0.50326 0.25487 0.50509 0.26669 0.51051 0.22339 0.50231 0.17995 0.52143 0.25175 0.49925 0.19832 0.49855 0.19696 0.49574 0.18690 0.49649 0.19120 0.50787 0.25106 0.50335 0.23042 0.50754 0.25020 0.50748 0.24955 0.50322 0.23080 0.50722 0.24959 0.47402 0.14972 -2.1214 -7.8960 -2.6004 8.5796 -105.8956 -93.0804 -110.6623 4.3500 -2.8476 2.4938 -2.6828 10.1323 -7.4495 4.3500 -2.8476 2.4938 -52.4519 -84.6215 3.4470 44.6062 -77.6583 -38.7427 2.5591 10.4918 -44.6598 -4.1511 -4500.0227 -3462.0724 -351.0232 347.8671 -142.2968 339.5694 -144.4341 -117.8248 -11.8037 -1109.7426 -823.8572 -627.3612 11.8642 -92.4216 123.8125 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 0 248.15339999999986 AuxInfo=1/0/N:18,19,13,12,9,14,16,17,8,10,11,15,6,4,5,7,1,2,3/E:(1,2)(3,4)(7,8)(10,11)(14,15)(17,18)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:35O1O1ONNNN2C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s8;s4;s5;s8s11;s8s10;s10s11;s6s7s9;s1s4;s2s5;s16;s17;s9;s9;s12;s13;s14;s4;s5;s6;s6;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.188327 0.000000 6.565603 7.345250 0.000000 2.350822 6.712770 7.235324 0.000000 6.730357 2.350018 7.757187 4.847197 0.000000 6.312965 4.791082 2.574631 6.139623 5.362168 0.000000 5.558221 6.750422 1.503289 6.286690 7.001976 2.397262 0.000000 4.287472 4.273452 4.709686 3.772180 3.774976 3.041048 3.572285 0.000000 4.959138 4.930944 3.720848 5.042374 5.037601 2.503465 2.424493 1.526852 0.000000 2.999684 5.386362 6.375926 1.424615 3.737103 4.959706 5.379345 2.444257 3.843585 0.000000 5.400323 2.993237 6.683032 3.731803 1.425883 4.482201 5.813321 2.448114 3.843275 2.458088 0.000000 5.359896 2.913769 5.569869 4.260273 2.498299 3.373192 4.623774 1.415073 2.539611 2.837235 1.418734 0.000000 2.923824 5.346099 5.188438 2.499561 4.266895 3.978919 4.058879 1.413659 2.542954 1.418427 2.842218 2.462003 0.000000 4.391732 4.381469 7.031351 2.422632 2.426774 5.164359 6.126117 2.819366 4.345933 1.417826 1.415308 2.451919 2.456078 0.000000 5.487789 5.424049 2.283188 5.714850 5.740039 1.378473 1.329610 2.543315 1.523014 4.604694 4.623666 3.389905 3.359195 5.118085 0.000000 1.263285 7.934989 7.312517 1.400849 6.195070 6.697619 6.359160 4.490587 5.483988 2.549844 4.995487 5.288155 3.081801 3.771513 6.070865 0.000000 7.945318 1.265472 8.024978 6.187470 1.398895 5.487400 7.379693 4.485177 5.467208 4.992088 2.546496 3.075655 5.285290 3.768736 6.058413 7.505699 0.000000 2.455550 9.161649 8.673075 2.451714 7.226606 8.131087 7.801330 5.979545 7.013217 3.840795 6.177574 6.666036 4.582852 4.830591 7.559807 1.530289 8.593608 0.000000 9.180043 2.455664 9.464766 7.229308 2.452172 6.910155 8.883831 5.976061 6.995974 6.183109 3.840925 4.576984 6.668831 4.836428 7.561489 8.603188 1.529637 9.538688 0.000000 4.557264 5.931355 3.915830 5.098362 5.868251 3.378348 2.434008 2.181034 1.102496 4.097496 4.593060 3.405182 2.704454 4.862215 2.121706 5.282731 6.406548 6.797877 7.924817 0.000000 5.938471 4.523217 4.269923 5.863910 5.052288 2.838581 3.078185 2.166694 1.107267 4.579989 4.063029 2.663646 3.406120 4.836716 2.147382 6.409930 5.237439 7.932371 6.742616 1.785269 0.000000 6.377628 2.200083 5.650395 5.351826 2.735643 3.283848 4.794819 2.191580 2.760118 3.929265 2.171647 1.092370 3.456797 3.435951 3.495861 6.367252 2.779058 7.756459 4.297017 3.736682 2.468344 0.000000 2.210827 6.359996 4.942526 2.745963 5.357997 4.303164 3.762820 2.187037 2.761127 2.175284 3.933590 3.454715 1.091430 3.441935 3.426515 2.792429 6.362523 4.314781 7.758031 2.524824 3.753406 4.366468 0.000000 4.892310 4.887207 8.022835 2.628488 2.635566 6.145689 7.175533 3.918909 5.445436 2.183754 2.181838 3.448057 3.451094 1.099545 6.179955 4.025281 4.027322 4.773110 4.786582 5.942516 5.916117 4.342106 4.347737 0.000000 3.220498 6.901706 8.098093 1.022879 4.816549 6.852178 7.209816 4.523869 5.894956 2.079699 3.941075 4.757136 3.379014 2.528347 6.561802 2.061385 6.204420 2.499730 7.063140 6.035380 6.652529 5.825427 3.749859 2.281412 0.000000 6.923652 3.221664 8.581434 4.823571 1.022871 6.247013 7.831423 4.528775 5.893362 3.953298 2.081579 3.377814 4.768473 2.538900 6.607054 6.217777 2.061422 7.065253 2.504434 6.656763 5.984008 3.737844 5.837696 2.297564 4.578444 0.000000 6.882333 5.524729 2.166824 6.817577 6.160920 1.018335 2.611985 3.994524 3.421533 5.732866 5.345531 4.331928 4.792735 5.966486 2.058890 7.298653 6.232937 8.678657 7.584043 4.176221 3.771544 4.230392 5.013018 6.896393 7.516381 7.011554 0.000000 6.473761 3.818311 3.586509 5.928236 4.463960 1.016364 3.304110 2.813756 2.690769 4.656078 3.739164 2.719951 3.879751 4.593112 2.093562 6.682756 4.503456 8.093229 5.905398 3.729731 2.864423 2.520509 4.447576 5.526649 6.535224 5.367781 1.768850 0.000000 3.179158 9.299143 9.501415 2.761296 7.250011 8.777868 8.536844 6.369802 7.489284 4.134222 6.312599 6.927103 5.023394 4.941253 8.202872 2.190739 8.639404 1.106009 9.484556 7.278060 8.319064 8.006718 4.881622 4.733885 2.555383 6.986600 9.403806 8.653669 0.000000 2.561756 10.052390 8.867588 3.369160 8.208486 8.629634 8.013243 6.597717 7.461493 4.673449 7.087526 7.436279 5.184303 5.789318 7.948261 2.148131 9.556309 1.099140 10.559380 7.109279 8.420012 8.514800 4.702156 5.822303 3.568720 8.103419 9.127333 8.706093 1.791775 0.000000 3.182247 9.261944 8.859502 2.756286 7.269687 8.265216 8.138378 6.355952 7.458703 4.129234 6.322114 6.928240 5.002928 4.951961 7.855176 2.190281 8.631980 1.105916 9.491902 7.369048 8.401196 8.015476 4.844753 4.755974 2.552712 7.033690 8.734546 8.188346 1.791691 1.791820 0.000000 9.300293 3.166463 9.678566 7.249524 2.775292 7.159542 9.208368 6.377730 7.479740 6.319307 4.142274 5.032357 6.936602 4.947159 7.907315 8.636408 2.188615 9.469128 1.106029 8.427434 7.356200 4.888841 8.017325 4.741148 6.984325 2.581947 7.742952 6.156883 9.447533 10.513114 9.294956 0.000000 10.066146 2.561485 9.772186 8.207180 3.368723 7.197616 9.260676 6.588570 7.435661 7.088335 4.671302 5.174739 7.433274 5.791886 7.931779 9.561642 2.148040 10.556132 1.099154 8.403664 7.050789 4.681195 8.509403 5.833410 8.098403 3.572768 7.822553 6.189610 10.527669 11.559247 10.524014 1.791110 0.000000 9.308228 3.195762 10.195449 7.287044 2.745737 7.672382 9.491097 6.349242 7.443831 6.337492 4.126506 4.987713 6.934655 4.966590 8.181763 8.665386 2.191557 9.517750 1.105833 8.285445 7.180815 4.805581 8.020081 4.784784 7.042842 2.537800 8.416734 6.692215 9.336026 10.554829 9.523470 1.791189 1.792165 0.000000 6.760410 8.293432 0.988461 7.715784 8.640094 3.546024 1.956548 5.417261 4.368278 6.974422 7.507178 6.397442 5.754146 7.757177 3.065211 7.623429 8.960681 8.932914 10.414356 4.340347 4.945688 6.526970 5.339216 8.745759 8.616702 9.445449 3.143963 4.558492 9.801447 9.008409 9.154364 10.631558 10.738806 11.120031 0.000000 0.3148147 0.2557472 0.1485173 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= 213 213 213 213 213 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9207 LenP2D= 29289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.18D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -909.969203684061 -909.857469717488 0.111733966573 -910.239567235700 -0.382097518212 -910.270736851984 -0.031169616284 -910.387285485737 -0.116548633753 -910.393701315280 -0.006415829543 -910.394773053360 -0.001071738080 -910.394941100971 -0.000168047612 -910.394971026134 -0.000029925162 -910.394988491331 -0.000017465197 -910.394988140377 0.000000350954 -910.394988928485 -0.000000788108 -910.394989067209 -0.000000138724 -910.394989112853 -0.000000045644 -910.394989115436 -0.000000002583 -910.394989115615 -0.000000000179 -910.394989115632 -0.000000000016 -910.394989115652 -0.000000000020 -910.394989116 18 9.068968425756e+02 -4.896800766784e+03 1.694810357747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.34603691e-01 -3.10653584e+00 -1.02308020e+00 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030317908 0.061126353 0.030825064 -0.006430306 0.073301536 0.010117027 0.001644925 0.035584552 -0.033734509 0.004132085 0.004294116 0.001848182 -0.001906194 0.005802172 0.001623414 0.012661995 -0.006493633 -0.008122278 0.019905046 -0.030635793 0.029222200 -0.000273612 -0.000913677 0.004791079 0.010140980 0.007634875 0.013973788 0.009450265 -0.015265649 -0.004465450 -0.015123079 -0.010838582 -0.005453503 -0.005052473 0.009795150 0.003730341 0.011836087 0.007666629 0.001807493 0.001545160 0.009650480 0.003336181 -0.012897948 0.007499465 0.007561399 -0.039797000 -0.054309903 -0.028448581 0.017311378 -0.069135615 -0.008435522 0.017508078 -0.008391344 -0.001995941 -0.019347893 -0.001928924 -0.003041214 -0.007952821 -0.000066325 -0.007701356 -0.001584871 0.000074790 -0.005015991 0.002657544 -0.007751501 0.000924071 -0.004606622 -0.002419371 -0.000558554 -0.001505217 -0.009080332 -0.003523814 0.002633540 -0.000427143 0.000155354 -0.002722929 0.000215339 -0.000385254 0.000620506 0.009538583 -0.004217237 -0.002802647 -0.000370659 0.004441274 -0.003824040 -0.004039735 0.002062370 -0.002771573 0.001939414 0.000597881 -0.002975408 -0.000872766 -0.004778480 0.002799076 -0.003031150 -0.003947301 0.003375963 0.000881210 0.000569922 0.001873366 -0.004121238 0.003169978 -0.018839269 -0.004911327 0.003067970 0.073301536 0.016955818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -910.418809926224 -910.418836779959 -0.000026853735 -910.418833682764 0.000003097194 -910.418837225586 -0.000003542822 -910.418837307213 -0.000000081627 -910.418837322695 -0.000000015482 -910.418837323427 -0.000000000732 -910.418837323439 -0.000000000012 -910.418837323466 -0.000000000027 -910.418837323 9 9.061644585797e+02 -4.856918741404e+03 1.675213390714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 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 -18.767531 -18.749861 -18.745292 -14.055464 -14.051728 -14.004915 -13.997418 -10.020762 -10.016338 -9.967032 -9.965677 -9.954749 -9.922063 -9.921327 -9.916074 -9.912452 -9.904890 -9.901995 -9.898906 -0.963114 -0.959218 -0.940485 -0.877421 -0.870504 -0.837154 -0.781577 -0.741106 -0.715224 -0.710319 -0.678650 -0.660428 -0.641570 -0.596469 -0.568074 -0.554501 -0.528246 -0.510305 -0.485508 -0.472050 -0.467472 -0.449883 -0.445502 -0.434085 -0.425724 -0.419516 -0.415123 -0.409012 -0.385634 -0.374907 -0.371277 -0.368422 -0.363946 -0.357363 -0.352668 -0.351208 -0.349513 -0.347815 -0.332986 -0.319027 -0.318372 -0.305120 -0.288443 -0.258835 -0.245351 -0.216462 -0.213825 -0.211273 -0.209446 -0.199545 -0.162346 -0.061615 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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 -18.76753 -18.74986 -18.74529 -14.05546 -14.05173 -14.00492 -13.99742 -10.02076 -10.01634 -9.96703 -9.96568 -9.95475 -9.92206 -9.92133 -9.91607 -9.91245 -9.90489 -9.90200 -9.89891 -0.96311 -0.95922 -0.94048 -0.87742 -0.87050 -0.83715 -0.78158 -0.74111 -0.71522 -0.71032 -0.67865 -0.66043 -0.64157 -0.59647 -0.56807 -0.55450 -0.52825 -0.51030 -0.48551 -0.47205 -0.46747 -0.44988 -0.44550 -0.43409 -0.42572 -0.41952 -0.41512 -0.40901 -0.38563 -0.37491 -0.37128 -0.36842 -0.36395 -0.35736 -0.35267 -0.35121 -0.34951 -0.34782 -0.33299 -0.31903 -0.31837 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6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13252 0.85919 0.97453 0.86355 1.27825 1.08026 1.01802 0.40994 0.26812 0.36121 1.13252 0.85920 0.97338 0.86327 1.31708 1.03892 1.02198 0.44053 0.23241 0.37814 1.13249 0.85935 0.95731 0.93528 1.16573 1.11239 1.10426 0.41015 0.39360 0.42474 1.15915 0.83111 0.82352 0.75055 0.97357 1.00305 1.14184 0.10290 0.22955 0.44581 1.15915 0.83112 0.82368 0.74981 0.97128 0.99484 1.15252 0.10636 0.20218 0.46802 1.15904 0.83140 0.81767 0.73211 1.03854 1.07873 1.04074 0.30350 0.34641 0.29643 1.16029 0.82974 0.93159 0.81071 1.03969 0.85234 0.85035 0.29180 0.16670 0.20161 1.17442 0.81389 0.75568 0.41701 0.92304 0.88523 0.76451 -0.34879 -0.13745 0.16536 1.17420 0.81415 0.72103 0.73791 0.96386 0.85512 0.88646 0.26152 0.09097 0.15009 1.17439 0.81404 0.76682 0.29091 0.85742 0.89639 0.81630 -0.16881 -0.15910 0.14963 1.17439 0.81404 0.76547 0.29628 0.82838 0.92338 0.82033 -0.14356 -0.16386 0.13769 1.17429 0.81398 0.74255 0.59688 0.94910 0.89008 0.80529 0.17146 0.19803 0.24993 1.17430 0.81395 0.74508 0.60660 0.96706 0.87764 0.79475 0.20528 0.16662 0.22858 1.17424 0.81408 0.73425 0.61189 0.90707 0.90082 0.84993 0.23580 0.22094 0.28097 1.17444 0.81418 0.77927 0.25585 0.82848 0.86079 0.84518 0.06668 0.07192 0.05766 1.17458 0.81419 0.79401 0.24595 0.84415 0.87181 0.75173 0.09945 0.04715 0.14451 1.17458 0.81419 0.79377 0.24811 0.86380 0.86180 0.74136 0.09410 0.04523 0.15287 1.17419 0.81430 0.72482 0.72624 0.92564 0.89253 0.92080 0.23505 0.18668 0.20074 1.17419 0.81430 0.72477 0.72628 0.90317 0.91392 0.92233 0.20325 0.21624 0.20089 0.50720 0.24950 0.50885 0.25858 0.50561 0.17777 0.50381 0.17106 0.51542 0.27123 0.49909 0.19337 0.49856 0.19218 0.48267 0.16767 0.49114 0.17287 0.50515 0.25907 0.50472 0.22350 0.50511 0.25851 0.50492 0.25720 0.50471 0.22394 0.50513 0.25850 0.48636 0.14666 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 O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.245583 -0.257437 -0.495298 -0.461066 -0.458934 -0.644581 -0.134811 0.587104 -0.655304 0.562009 0.547466 -0.591571 -0.579858 -0.729984 0.245564 0.212474 0.210199 -0.800988 -0.799330 0.243302 0.232570 0.316617 0.325139 0.213349 0.307544 0.309260 0.349652 0.335985 0.235773 0.271777 0.236375 0.237887 0.271352 0.236364 0.366982 0.00000 -8.81097194e-01 -3.19955328e+00 -1.16852682e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2395 -8.1325 -2.9701 8.9428 -115.0607 -90.6096 -111.1916 3.3880 -0.7382 3.3995 -9.4401 15.0110 -5.5709 3.3880 -0.7382 3.3995 -24.7187 -77.2336 -6.3555 30.0347 -81.2832 -43.4787 -2.2974 3.9136 -38.2114 -1.1728 -4886.3272 -3506.3772 -348.5809 158.2354 -32.5336 107.3637 -116.3293 -9.9822 -39.7156 -1109.3377 -864.3767 -685.2285 3.8404 -54.5600 -18.6128 0 -910.4188373 9.253E-9 2.608E-5 -7.0184592,11.1603181,-4.1418589,2.5188993,-0.5487987,2.5274515 C01 [X(C12H16N4O3)] -0.8810972 -3.1995533 -1.1685268 @ -0.000025966 -0.000034423 -0.000015267 0.000029654 -0.000007537 -0.000003857 0.000023903 0.000028877 -0.000063587 -0.000039458 -0.000040141 -0.000020674 0.000003147 -0.000054860 0.000014023 0.000016066 0.000005470 -0.000006892 -0.000000278 -0.000005006 0.000083232 -0.000007258 0.000026757 0.000004954 0.000012978 -0.000019775 -0.000008759 -0.000005446 0.000000420 -0.000000745 0.000004523 0.000066638 0.000021346 -0.000038680 -0.000063912 -0.000009988 0.000035057 -0.000003531 0.000011576 0.000017973 0.000004860 -0.000006710 0.000037502 0.000022821 -0.000014977 0.000081874 0.000073416 0.000036177 -0.000037974 0.000064528 -0.000015702 -0.000030696 0.000014665 -0.000001589 0.000032700 0.000000078 0.000041679 -0.000009474 0.000009239 -0.000013865 0.000000321 -0.000009602 -0.000006055 -0.000003141 0.000015850 -0.000002953 -0.000010587 0.000006046 0.000000539 -0.000004702 -0.000025467 -0.000003576 0.000003681 0.000007965 0.000000803 0.000001211 0.000004929 0.000011670 -0.000007385 0.000012718 -0.000010487 -0.000023940 -0.000001289 0.000006805 0.000001525 -0.000012688 0.000008421 0.000021840 -0.000009022 -0.000005411 -0.000003184 -0.000009816 -0.000014147 -0.000006933 0.000004599 -0.000015561 -0.000023175 -0.000006955 0.000005959 0.000003095 -0.000023099 -0.000001935 -0.000048777 -0.000042753 -0.000004446 248.15339999999986 AuxInfo=1/0/N:18,19,13,12,9,14,16,17,8,10,11,15,6,4,5,7,1,2,3/E:(1,2)(3,4)(7,8)(10,11)(14,15)(17,18)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:35O1O1ONNNN2C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s8;s4;s5;s8s11;s8s10;s10s11;s6s7s9;s1s4;s2s5;s16;s17;s9;s9;s12;s13;s14;s4;s5;s6;s6;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000285476 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15339999999986 0 1 AuxInfo=1/0/N:18,19,13,12,9,14,16,17,8,10,11,15,6,4,5,7,1,2,3/E:(1,2)(3,4)(7,8)(10,11)(14,15)(17,18)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:35O1O1ONNNN2C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s8;s4;s5;s8s11;s8s10;s10s11;s6s7s9;s1s4;s2s5;s16;s17;s9;s9;s12;s13;s14;s4;s5;s6;s6;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14055.inp" -scrdir="/scratch/" chk=000285476-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 000285476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000111 0.000036 0.078406 0.020257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.017031e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.1220559423 222 520 222 70 70 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 35 35 35 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 0 248.15339999999986 AuxInfo=1/0/N:18,19,13,12,9,14,16,17,8,10,11,15,6,4,5,7,1,2,3/E:(1,2)(3,4)(7,8)(10,11)(14,15)(17,18)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:35O1O1ONNNN2C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s8;s4;s5;s8s11;s8s10;s10s11;s6s7s9;s1s4;s2s5;s16;s17;s9;s9;s12;s13;s14;s4;s5;s6;s6;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.188327 0.000000 6.565602 7.345251 0.000000 2.350822 6.712770 7.235324 0.000000 6.730357 2.350019 7.757187 4.847196 0.000000 6.312964 4.791082 2.574631 6.139623 5.362168 0.000000 5.558220 6.750422 1.503290 6.286690 7.001976 2.397262 0.000000 4.287471 4.273452 4.709686 3.772179 3.774976 3.041048 3.572285 0.000000 4.959138 4.930945 3.720849 5.042375 5.037602 2.503465 2.424493 1.526853 0.000000 2.999684 5.386362 6.375926 1.424614 3.737103 4.959706 5.379345 2.444257 3.843586 0.000000 5.400323 2.993237 6.683032 3.731803 1.425882 4.482201 5.813322 2.448115 3.843276 2.458088 0.000000 5.359895 2.913770 5.569869 4.260273 2.498299 3.373192 4.623774 1.415073 2.539612 2.837235 1.418734 0.000000 2.923823 5.346099 5.188438 2.499561 4.266895 3.978919 4.058880 1.413659 2.542955 1.418427 2.842218 2.462003 0.000000 4.391732 4.381469 7.031351 2.422631 2.426774 5.164359 6.126117 2.819366 4.345934 1.417826 1.415308 2.451918 2.456077 0.000000 5.487789 5.424049 2.283188 5.714851 5.740039 1.378473 1.329610 2.543315 1.523014 4.604695 4.623666 3.389905 3.359195 5.118085 0.000000 1.263285 7.934989 7.312516 1.400850 6.195070 6.697619 6.359160 4.490587 5.483989 2.549844 4.995487 5.288155 3.081801 3.771513 6.070866 0.000000 7.945318 1.265471 8.024978 6.187470 1.398895 5.487400 7.379694 4.485177 5.467209 4.992089 2.546496 3.075655 5.285290 3.768736 6.058413 7.505699 0.000000 2.455551 9.161649 8.673075 2.451714 7.226606 8.131087 7.801330 5.979545 7.013217 3.840795 6.177574 6.666035 4.582851 4.830591 7.559807 1.530289 8.593608 0.000000 9.180043 2.455663 9.464766 7.229308 2.452173 6.910155 8.883831 5.976061 6.995974 6.183109 3.840924 4.576984 6.668831 4.836428 7.561488 8.603188 1.529637 9.538688 0.000000 4.557265 5.931355 3.915830 5.098362 5.868251 3.378348 2.434008 2.181034 1.102495 4.097497 4.593061 3.405183 2.704455 4.862215 2.121706 5.282732 6.406548 6.797878 7.924817 0.000000 5.938471 4.523217 4.269923 5.863910 5.052288 2.838581 3.078185 2.166694 1.107266 4.579989 4.063029 2.663646 3.406121 4.836716 2.147382 6.409931 5.237440 7.932371 6.742616 1.785269 0.000000 6.377627 2.200083 5.650395 5.351825 2.735643 3.283848 4.794819 2.191580 2.760118 3.929265 2.171647 1.092370 3.456796 3.435951 3.495861 6.367252 2.779059 7.756458 4.297017 3.736682 2.468344 0.000000 2.210827 6.359996 4.942526 2.745963 5.357996 4.303164 3.762821 2.187037 2.761128 2.175284 3.933590 3.454715 1.091430 3.441934 3.426516 2.792429 6.362523 4.314781 7.758031 2.524825 3.753406 4.366467 0.000000 4.892310 4.887208 8.022835 2.628488 2.635566 6.145689 7.175534 3.918909 5.445437 2.183754 2.181838 3.448057 3.451093 1.099545 6.179955 4.025281 4.027322 4.773110 4.786582 5.942516 5.916117 4.342106 4.347737 0.000000 3.220498 6.901706 8.098093 1.022879 4.816548 6.852177 7.209816 4.523869 5.894957 2.079698 3.941075 4.757136 3.379013 2.528347 6.561802 2.061386 6.204420 2.499730 7.063140 6.035381 6.652528 5.825427 3.749859 2.281411 0.000000 6.923651 3.221665 8.581434 4.823570 1.022872 6.247014 7.831424 4.528775 5.893363 3.953297 2.081578 3.377814 4.768472 2.538900 6.607055 6.217777 2.061423 7.065252 2.504435 6.656763 5.984008 3.737844 5.837696 2.297564 4.578444 0.000000 6.882332 5.524730 2.166823 6.817576 6.160920 1.018335 2.611984 3.994524 3.421532 5.732866 5.345532 4.331928 4.792734 5.966486 2.058890 7.298653 6.232937 8.678656 7.584043 4.176220 3.771544 4.230391 5.013018 6.896393 7.516381 7.011554 0.000000 6.473760 3.818311 3.586509 5.928235 4.463960 1.016364 3.304110 2.813755 2.690769 4.656078 3.739164 2.719950 3.879751 4.593112 2.093562 6.682756 4.503455 8.093229 5.905397 3.729731 2.864423 2.520508 4.447576 5.526649 6.535223 5.367781 1.768850 0.000000 3.179159 9.299143 9.501415 2.761297 7.250011 8.777868 8.536845 6.369802 7.489285 4.134223 6.312599 6.927104 5.023394 4.941254 8.202873 2.190740 8.639404 1.106009 9.484556 7.278061 8.319064 8.006718 4.881622 4.733885 2.555384 6.986600 9.403806 8.653668 0.000000 2.561756 10.052391 8.867588 3.369161 8.208486 8.629634 8.013243 6.597717 7.461493 4.673449 7.087527 7.436279 5.184303 5.789318 7.948262 2.148131 9.556309 1.099140 10.559381 7.109280 8.420012 8.514800 4.702156 5.822303 3.568720 8.103419 9.127333 8.706093 1.791775 0.000000 3.182247 9.261944 8.859501 2.756286 7.269686 8.265215 8.138378 6.355951 7.458703 4.129233 6.322114 6.928240 5.002927 4.951961 7.855176 2.190280 8.631980 1.105915 9.491901 7.369048 8.401196 8.015475 4.844753 4.755973 2.552712 7.033689 8.734546 8.188345 1.791691 1.791820 0.000000 9.300292 3.166462 9.678566 7.249524 2.775292 7.159541 9.208368 6.377729 7.479740 6.319307 4.142273 5.032357 6.936602 4.947158 7.907315 8.636408 2.188615 9.469128 1.106030 8.427434 7.356200 4.888840 8.017325 4.741148 6.984324 2.581947 7.742952 6.156882 9.447534 10.513115 9.294956 0.000000 10.066145 2.561484 9.772186 8.207180 3.368723 7.197616 9.260676 6.588570 7.435661 7.088334 4.671301 5.174739 7.433273 5.791886 7.931779 9.561642 2.148039 10.556131 1.099154 8.403663 7.050788 4.681195 8.509403 5.833410 8.098403 3.572768 7.822553 6.189609 10.527669 11.559247 10.524013 1.791110 0.000000 9.308228 3.195762 10.195449 7.287044 2.745737 7.672382 9.491097 6.349242 7.443831 6.337492 4.126506 4.987713 6.934655 4.966590 8.181763 8.665386 2.191557 9.517750 1.105832 8.285446 7.180814 4.805581 8.020080 4.784784 7.042842 2.537801 8.416734 6.692214 9.336027 10.554829 9.523470 1.791189 1.792164 0.000000 6.760409 8.293432 0.988461 7.715784 8.640094 3.546023 1.956547 5.417261 4.368277 6.974422 7.507177 6.397442 5.754146 7.757176 3.065211 7.623428 8.960681 8.932913 10.414356 4.340346 4.945687 6.526969 5.339216 8.745759 8.616701 9.445449 3.143963 4.558491 9.801447 9.008409 9.154363 10.631557 10.738805 11.120030 0.000000 C12H16N4O3 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 0 248.15339999999986 AuxInfo=1/0/N:18,19,13,12,9,14,16,17,8,10,11,15,6,4,5,7,1,2,3/E:(1,2)(3,4)(7,8)(10,11)(14,15)(17,18)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:35O1O1ONNNN2C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s8;s4;s5;s8s11;s8s10;s10s11;s6s7s9;s1s4;s2s5;s16;s17;s9;s9;s12;s13;s14;s4;s5;s6;s6;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3148147 0.2557472 0.1485173 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= 10731 NPrTT= 55062 LenC2= 9207 LenP2D= 29289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.18D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -909.986544277218 -910.095551458041 -0.109007180823 -910.180567252983 -0.085015794942 -909.682016417765 0.498550835218 -910.387017445552 -0.705001027787 -910.414709435954 -0.027691990403 -910.418601902941 -0.003892466987 -910.418745710793 -0.000143807852 -910.418768540430 -0.000022829637 -910.418775854412 -0.000007313983 -910.418839492573 -0.000063638161 -910.418839684609 -0.000000192036 -910.418839890336 -0.000000205727 -910.418840058266 -0.000000167930 -910.418840108339 -0.000000050073 -910.418840110170 -0.000000001831 -910.418840110257 -0.000000000087 -910.418840110254 0.000000000003 -910.418840110293 -0.000000000039 -910.418840110 19 9.061643838509e+02 -4.856918549381e+03 1.675213269477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922946. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 5.14D+02 1.32D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.96D+02 2.92D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 5.22D-01 6.38D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.60D-04 1.58D-03. 78 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.39D-08 2.36D-05. 11 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 4.35D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.17D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 511 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.454 4.183 197.858 4.986 12.567 103.943 439.436 16.911 354.693 19.360 42.962 178.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2412.900S 2018-03-28T23:11:17.000+02:00 -18.76753 -18.74986 -18.74530 -14.05546 -14.05173 -14.00492 -13.99742 -10.02076 -10.01634 -9.96703 -9.96568 -9.95475 -9.92206 -9.92133 -9.91607 -9.91245 -9.90489 -9.90200 -9.89891 -0.96311 -0.95922 -0.94049 -0.87742 -0.87051 -0.83715 -0.78158 -0.74111 -0.71523 -0.71032 -0.67865 -0.66043 -0.64157 -0.59647 -0.56808 -0.55450 -0.52825 -0.51030 -0.48551 -0.47205 -0.46747 -0.44988 -0.44550 -0.43409 -0.42573 -0.41952 -0.41513 -0.40901 -0.38563 -0.37491 -0.37128 -0.36842 -0.36395 -0.35736 -0.35267 -0.35121 -0.34951 -0.34781 -0.33299 -0.31903 -0.31837 -0.30512 -0.28844 -0.25884 -0.24535 -0.21646 -0.21382 -0.21127 -0.20945 -0.19955 -0.16235 -0.06162 -0.05633 -0.02584 -0.00143 0.01462 0.02969 0.03272 0.03676 0.07565 0.08377 0.09220 0.09507 0.09583 0.10731 0.11599 0.12570 0.12808 0.13295 0.14304 0.15062 0.15779 0.16162 0.16544 0.16860 0.17126 0.17700 0.18042 0.19078 0.20215 0.21706 0.22765 0.23263 0.23986 0.24348 0.24386 0.24538 0.25835 0.26468 0.26934 0.28484 0.28567 0.29174 0.29329 0.30097 0.31034 0.31846 0.31990 0.33424 0.33908 0.35309 0.35810 0.36790 0.37329 0.38269 0.38698 0.39936 0.40392 0.40695 0.41588 0.42109 0.42326 0.44689 0.46181 0.48055 0.48376 0.49148 0.49461 0.49608 0.50188 0.52404 0.53200 0.54412 0.55322 0.55528 0.56546 0.58621 0.58756 0.60472 0.61944 0.63211 0.63386 0.64653 0.64963 0.67972 0.68618 0.69620 0.72145 0.72758 0.75852 0.76190 0.76803 0.77244 0.80357 0.80651 0.81892 0.83094 0.84108 0.86594 0.90005 0.90126 0.91425 0.93735 0.94827 0.96111 0.97162 0.98389 0.99106 1.01979 1.03799 1.04180 1.05929 1.07276 1.08099 1.09741 1.13307 1.15187 1.16561 1.17326 1.18148 1.19792 1.22027 1.22418 1.25012 1.30066 1.35251 1.38415 1.39814 1.44201 1.46959 1.49020 1.59108 1.66428 1.68120 22.29367 22.39511 22.40888 22.50733 22.56522 22.57558 22.59930 22.60287 22.66158 22.69473 22.71165 22.79440 31.46791 31.47728 31.48929 31.53995 41.45680 41.53137 41.53724 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 O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.245589 -0.257415 -0.495304 -0.461065 -0.458946 -0.644633 -0.134824 0.587097 -0.655249 0.562014 0.547432 -0.591640 -0.579751 -0.730040 0.245614 0.212465 0.210191 -0.800979 -0.799348 0.243283 0.232552 0.316674 0.325114 0.213367 0.307541 0.309261 0.349655 0.336002 0.235767 0.271778 0.236376 0.237893 0.271352 0.236373 0.366986 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 O O O N N N N C C C C C C C C C C C C -0.245589 -0.257415 -0.128318 -0.153524 -0.149686 0.041024 -0.134824 0.587097 -0.179414 0.562014 0.547432 -0.274966 -0.254637 -0.516673 0.245614 0.212465 0.210191 -0.057058 -0.053731 0.00000 -1.06614034e+00 -3.15937814e+00 -1.12299573e+00 2.45453989e+02 4.18266551e+00 1.97857639e+02 4.98621033e+00 1.25667320e+01 1.03943458e+02 -75.6152 -66.4456 -5.0385 -0.0010 -0.0007 -0.0005 3.2872 6.0483 14.3651 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -75.6123 -66.4379 14.1949 34.4840 41.1603 53.4230 57.4447 87.2604 103.1251 109.5902 142.9990 216.7915 235.9610 241.1452 255.7484 256.7730 267.2485 299.1091 318.2041 332.9609 359.1263 373.0740 442.5984 447.3580 510.0084 514.2021 535.1643 544.1969 565.0184 582.1700 587.5897 604.0851 620.6295 630.8221 661.0957 678.6032 688.1117 709.3115 749.8936 838.7861 854.8793 879.6544 883.3178 919.2735 937.5479 942.5011 950.6799 963.7177 965.6928 982.4963 1019.1941 1030.5849 1031.2876 1047.7840 1060.9153 1162.0673 1170.3945 1186.1182 1233.5161 1237.4562 1264.4727 1294.5662 1298.7307 1336.6936 1375.2193 1377.2797 1389.2122 1392.8609 1402.8012 1443.6787 1452.1895 1463.3948 1464.2546 1468.4412 1469.0665 1513.6802 1537.4828 1583.7820 1614.1406 1617.9796 1633.7166 1639.3388 1641.8624 2987.3960 2987.6788 2996.9046 3072.6509 3072.7028 3083.3285 3093.8001 3136.8708 3137.2401 3175.5427 3189.3100 3522.3034 3524.3968 3540.9987 3608.9286 3689.5685 1.0540 1.0649 5.6901 5.4535 6.7176 5.0051 4.5630 4.1816 3.9055 4.4219 4.6515 5.7981 10.0571 4.5909 3.8091 4.0673 5.3543 3.0979 1.9124 1.6252 3.6639 3.2011 1.3098 3.1502 3.0011 3.8345 4.1396 2.1382 3.0049 2.7811 3.9436 1.8343 2.0343 1.1902 1.9957 2.7748 5.1535 3.3231 3.4868 7.1529 1.7922 3.4107 3.3763 6.8204 1.5782 1.4837 1.9450 2.1692 2.1103 6.1409 2.4815 1.6630 1.6583 2.2369 1.5795 1.2217 1.3693 1.7272 2.0885 2.6536 1.3333 1.3321 1.3810 2.9846 1.2344 1.2348 7.0775 4.5429 3.7340 1.2700 1.1038 1.6589 1.3972 1.0470 1.0472 1.7466 2.3768 1.3168 5.5427 6.1262 4.8881 4.8442 4.3080 1.0384 1.0385 1.0650 1.0984 1.0984 1.0965 1.0911 1.0978 1.0978 1.0927 1.0934 1.0764 1.0764 1.0435 1.0678 1.1050 0.0036 0.0028 0.0007 0.0038 0.0067 0.0084 0.0089 0.0188 0.0245 0.0313 0.0560 0.1606 0.3299 0.1573 0.1468 0.1580 0.2253 0.1633 0.1141 0.1062 0.2784 0.2625 0.1512 0.3714 0.4599 0.5974 0.6985 0.3731 0.5652 0.5554 0.8022 0.3944 0.4617 0.2791 0.5139 0.7529 1.4377 0.9851 1.1553 2.9651 0.7717 1.5549 1.5521 3.3959 0.8174 0.7765 1.0357 1.1870 1.1595 3.4926 1.5187 1.0406 1.0391 1.4469 1.0474 0.9720 1.1051 1.4317 1.8723 2.3941 1.2561 1.3153 1.3724 3.1419 1.3754 1.3800 8.0476 5.1928 4.3293 1.5596 1.3715 2.0931 1.7650 1.3302 1.3315 2.3578 3.3103 1.9461 8.5085 9.4491 7.6868 7.6702 6.8423 5.4600 5.4614 5.6357 6.1100 6.1100 6.1416 6.1530 6.3647 6.3661 6.4921 6.5530 7.8679 7.8778 7.7091 8.1942 8.8623 0.0012 0.0043 1.1520 0.8818 10.1648 1.0959 8.6962 3.6356 0.0579 0.4565 9.3940 4.3923 1.3880 8.4016 0.2216 2.7991 0.9105 5.5095 69.6624 131.9747 8.7427 1.6659 131.5645 4.4316 34.1499 13.6541 11.7091 41.2446 0.2556 6.8949 38.7289 0.7527 50.9126 110.1824 0.7784 12.1724 4.5144 21.8667 18.0069 77.3698 52.9783 3.8538 9.1321 0.7983 45.3211 6.2362 14.7928 29.0863 29.3057 0.0970 16.0457 6.6970 8.1031 6.0211 70.6809 16.6977 8.7935 0.4161 168.4939 41.4405 54.8599 97.5945 1.6930 7.3260 41.9833 42.4220 257.6764 11.3565 3.2876 312.0592 13.4870 181.0791 143.0821 19.4956 21.1017 196.2368 75.0205 67.4945 154.9793 299.0238 94.0433 39.5265 192.8049 8.6052 9.5739 18.2906 10.2221 20.4192 3.9158 19.2459 6.8338 6.3141 9.3641 9.3816 8.7134 10.6662 31.7123 45.0871 67.1860 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 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