Gaussian 09 GINC-KIMIK2080 CBGUSER 000252586 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.2785999999998 0 1 AuxInfo=1/0/N:18,15,16,17,13,14,11,12,9,10,7,5,8,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.1,16.1/rA:32SSO1O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s7;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31949.inp" -scrdir="/scratch/" chk=000252586.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252586 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 2 3 4 5 7 6 19 20 9 10 8 21 22 11 12 13 23 14 24 16 25 17 26 15 27 15 28 29 18 30 18 31 32 2.102 1.4367 1.432 1.7571 1.8289 1.4969 1.1177 1.1156 1.4028 1.4047 1.4906 1.1096 1.1132 1.405 1.404 1.3981 1.0888 1.3962 1.0928 1.3963 1.0957 1.3973 1.0892 1.3978 1.0892 1.3994 1.0898 1.0884 1.3989 1.0893 1.3986 1.0892 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 19 5 5 9 2 2 2 8 8 21 7 7 11 6 6 13 6 6 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 3 4 5 4 5 5 7 6 19 20 19 20 20 9 10 10 8 21 22 21 22 22 11 12 12 13 23 23 14 24 24 16 25 25 17 26 26 15 27 27 15 28 28 14 29 29 18 30 30 18 31 31 17 32 32 105.5015 105.1334 100.9579 122.0981 110.8859 109.8437 103.2059 110.563 111.5155 111.7637 110.6407 109.3299 102.7811 120.121 119.9773 119.8981 108.8701 106.5742 109.6213 112.6221 112.5006 106.4538 119.846 120.5279 119.6261 119.8548 120.291 119.8532 119.8555 120.2779 119.8595 120.0734 119.8189 120.1073 120.0049 120.1292 119.8655 120.266 119.7446 119.9892 120.2759 119.7214 120.0024 119.849 120.1128 120.0378 120.1957 119.7819 120.0207 120.2479 119.7981 119.9537 119.8518 120.0903 120.0573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 19 19 20 20 5 5 10 10 5 5 9 9 2 2 21 21 22 22 7 7 12 12 7 7 11 11 6 6 23 23 6 6 24 24 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 30 30 12 12 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 7 7 7 6 19 20 6 19 20 6 19 20 8 21 22 9 10 9 10 9 10 13 23 13 23 14 24 14 24 11 12 11 12 11 12 16 25 16 25 17 26 17 26 15 27 15 27 15 28 15 28 18 30 18 30 18 31 18 31 14 29 14 29 13 29 13 29 17 32 17 32 16 32 16 32 -20.1604 -150.4198 95.3412 -178.5925 -55.0482 59.3727 -67.1693 56.375 170.7959 70.7626 -165.693 -51.2721 -74.776 163.4988 48.6742 112.8097 -67.8868 -11.2385 168.0651 -123.7369 55.5666 179.1021 -1.2601 -0.202 179.4358 -179.127 1.8447 0.1781 -178.8502 99.6084 -80.3398 -142.4212 37.6307 -22.1066 157.9452 -179.9842 -0.1951 -0.0356 179.7536 179.8979 0.1165 -0.0504 -179.8318 0.0132 179.8686 -179.6262 0.2292 0.0348 -179.7716 179.0672 -0.7392 0.0742 -179.4538 -179.7143 0.7577 0.0983 179.9231 179.8802 -0.295 0.1994 179.9504 -179.6557 0.0954 -0.2235 -179.9747 179.5823 -0.1689 -0.0266 -179.7569 179.5002 -0.23 -0.0598 179.6705 -179.8844 -0.154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 10440 NPrTT= 51778 LenC2= 9327 LenP2D= 29355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.65D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00399 0.00656 0.00982 0.01561 0.01647 0.01821 0.02043 0.02068 0.02083 0.02084 0.02092 0.02105 0.02106 0.02107 0.02112 0.02114 0.02116 0.02117 0.02123 0.02129 0.02155 0.02491 0.04265 0.04970 0.06699 0.07054 0.07633 0.08015 0.09429 0.10425 0.12002 0.12229 0.14105 0.14643 0.15542 0.15991 0.15997 0.16000 0.16000 0.16001 0.16001 0.16005 0.16009 0.16034 0.16063 0.21130 0.21914 0.21987 0.22009 0.22032 0.22072 0.22177 0.23224 0.23531 0.23801 0.24902 0.25142 0.25613 0.31891 0.32053 0.32453 0.33034 0.33434 0.33990 0.34290 0.34507 0.34845 0.34899 0.34903 0.34913 0.34939 0.34991 0.34999 0.35264 0.38068 0.41551 0.41679 0.41725 0.42314 0.45171 0.45258 0.45424 0.45752 0.45914 0.46044 0.46182 0.48063 0.51751 1.00973 RFO step: Lambda=-1.54190792D-07. 1 2 3 0.00197435 0.00000158 0.00000000 0.00000069 0.00000034 0.00000034 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 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 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 4.69193 3.09340 3.07044 3.86600 3.60582 2.78929 2.07888 2.07836 2.69038 2.69071 2.85395 2.08770 2.09028 2.68452 2.68308 2.66257 2.07125 2.66240 2.07085 2.67285 2.07219 2.66770 2.07304 2.67601 2.06939 2.67591 2.06927 2.07037 2.67197 2.07156 2.67485 2.07086 2.07071 1.85761 1.93749 1.75403 2.08644 1.89626 1.90248 1.63856 1.92532 1.72852 1.72237 2.03683 2.03227 1.96303 2.09831 2.10142 2.08333 1.99425 1.79874 1.84005 1.97079 1.95561 1.89272 2.09596 2.11216 2.07506 2.09877 2.08413 2.10028 2.09818 2.08623 2.09872 2.10222 2.07761 2.10334 2.10573 2.08501 2.09243 2.09441 2.09467 2.09409 2.09504 2.09386 2.09427 2.09653 2.09334 2.09331 2.09850 2.09082 2.09382 2.09690 2.09277 2.09351 2.08795 2.09861 2.09660 -0.23176 -2.52869 1.74369 -3.10707 -0.96103 1.03863 -1.16135 0.98468 2.98434 1.13914 -2.99801 -0.99835 -1.54567 2.59266 0.60932 1.60482 -1.51961 -0.34894 2.80982 -2.73512 0.42363 -3.14142 -0.00293 -0.01681 3.12168 3.14014 0.00939 0.01556 -3.11519 1.83248 -1.31444 -2.40228 0.73398 -0.25886 2.87740 3.13757 0.00286 0.00119 -3.13352 -3.13886 0.00706 -0.00254 -3.13980 0.00805 -3.13880 -3.13041 0.00592 -0.00555 -3.14103 3.12512 -0.01036 0.00150 -3.12891 3.13611 0.00570 0.00119 3.13825 3.13843 -0.00769 0.00212 3.13814 -3.13422 0.00181 -0.00337 -3.13939 3.13211 -0.00391 -0.00286 -3.13829 3.12753 -0.00791 0.00152 3.13696 -3.13554 -0.00010 -0.00016 0.00009 0.00008 0.00004 0.00011 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00002 -0.00001 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00115 0.00035 0.00024 0.00021 0.00042 -0.00010 0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00010 0.00009 0.00000 0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00048 0.00026 0.00011 -0.00018 0.00013 0.00002 0.00019 -0.00010 -0.00011 -0.00001 0.00008 -0.00007 -0.00002 0.00006 -0.00004 -0.00023 0.00021 -0.00024 0.00010 0.00012 0.00003 0.00007 -0.00001 -0.00006 0.00004 0.00004 -0.00008 0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00006 0.00003 -0.00001 -0.00003 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-0.00158 -0.00173 0.00001 -0.00004 -0.00017 0.00018 0.00021 0.00019 0.00023 0.00014 0.00017 -0.00014 0.00006 -0.00017 0.00002 0.00002 0.00003 0.00005 0.00006 0.00031 0.00040 0.00018 0.00026 0.00077 0.00086 -0.00001 0.00005 -0.00010 -0.00003 0.00000 -0.00013 0.00009 -0.00005 0.00021 0.00011 0.00001 -0.00008 0.00003 -0.00005 0.00002 -0.00006 0.00014 0.00004 0.00007 -0.00003 -0.00012 -0.00009 0.00002 0.00004 -0.00012 -0.00001 -0.00003 0.00009 0.00000 -0.00011 0.00008 -0.00003 -0.00017 -0.00013 -0.00007 -0.00003 0.00015 0.00012 0.00013 0.00010 4.69016 3.09375 3.07063 3.86646 3.60647 2.78918 2.07887 2.07837 2.69040 2.69075 2.85392 2.08760 2.09030 2.68452 2.68312 2.66259 2.07125 2.66240 2.07085 2.67286 2.07218 2.66769 2.07304 2.67601 2.06939 2.67594 2.06927 2.07037 2.67198 2.07156 2.67487 2.07086 2.07071 1.85778 1.93731 1.75421 2.08646 1.89616 1.90243 1.63872 1.92544 1.72840 1.72225 2.03693 2.03233 1.96294 2.09839 2.10141 2.08326 1.99400 1.79867 1.83975 1.97099 1.95577 1.89296 2.09599 2.11217 2.07501 2.09882 2.08415 2.10022 2.09821 2.08621 2.09871 2.10225 2.07761 2.10331 2.10576 2.08501 2.09241 2.09441 2.09465 2.09411 2.09505 2.09387 2.09425 2.09651 2.09338 2.09329 2.09851 2.09081 2.09381 2.09692 2.09274 2.09352 2.08792 2.09863 2.09662 -0.23183 -2.52879 1.74364 -3.10889 -0.96275 1.03676 -1.16295 0.98319 2.98270 1.13746 -2.99959 -1.00008 -1.54567 2.59262 0.60915 1.60500 -1.51940 -0.34874 2.81005 -2.73498 0.42380 -3.14156 -0.00288 -0.01698 3.12170 3.14015 0.00942 0.01561 -3.11513 1.83279 -1.31404 -2.40211 0.73424 -0.25809 2.87826 3.13755 0.00291 0.00109 -3.13355 -3.13886 0.00693 -0.00245 -3.13984 0.00826 -3.13869 -3.13040 0.00584 -0.00552 -3.14108 3.12514 -0.01042 0.00164 -3.12887 3.13618 0.00567 0.00108 3.13816 3.13845 -0.00765 0.00200 3.13814 -3.13424 0.00189 -0.00337 -3.13951 3.13220 -0.00394 -0.00303 -3.13843 3.12746 -0.00794 0.00168 3.13708 -3.13540 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000020 0.007771 0.001974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.316898e-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 1 1 1 1 2 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 2 3 4 5 7 6 19 20 9 10 8 21 22 11 12 13 23 14 24 16 25 17 26 15 27 15 28 29 18 30 18 31 32 2.4829 1.637 1.6248 2.0458 1.9081 1.476 1.1001 1.0998 1.4237 1.4239 1.5102 1.1048 1.1061 1.4206 1.4198 1.409 1.0961 1.4089 1.0958 1.4144 1.0966 1.4117 1.097 1.4161 1.0951 1.416 1.095 1.0956 1.4139 1.0962 1.4155 1.0958 1.0958 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 6 19 5 5 9 2 2 2 8 8 21 7 7 11 6 6 13 6 6 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 3 4 5 4 5 5 7 6 19 20 19 20 20 9 10 10 8 21 22 21 22 22 11 12 12 13 23 23 14 24 24 16 25 25 17 26 26 15 27 27 15 28 28 14 29 29 18 30 30 18 31 31 17 32 32 106.4334 111.01 100.4986 119.5443 108.6477 109.0043 93.8824 110.3129 99.0369 98.6845 116.7016 116.4406 112.4731 120.2241 120.4027 119.366 114.2621 103.0604 105.4273 112.918 112.0483 108.4447 120.0894 121.0179 118.892 120.2504 119.412 120.3373 120.2166 119.5324 120.248 120.4484 119.0381 120.5122 120.6497 119.4623 119.8876 120.0011 120.0155 119.9827 120.0367 119.9693 119.9931 120.1224 119.9393 119.9376 120.2349 119.795 119.967 120.1437 119.9066 119.9491 119.631 120.2417 120.1264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 19 19 20 20 5 5 10 10 5 5 9 9 2 2 21 21 22 22 7 7 12 12 7 7 11 11 6 6 23 23 6 6 24 24 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 30 30 12 12 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 7 7 7 6 19 20 6 19 20 6 19 20 8 21 22 9 10 9 10 9 10 13 23 13 23 14 24 14 24 11 12 11 12 11 12 16 25 16 25 17 26 17 26 15 27 15 27 15 28 15 28 18 30 18 30 18 31 18 31 14 29 14 29 13 29 13 29 17 32 17 32 16 32 16 -13.2786 -144.8834 99.9063 -178.0219 -55.0631 59.509 -66.5407 56.4181 170.9902 65.2678 -171.7734 -57.2013 -88.5606 148.5486 34.9112 91.9494 -87.0674 -19.9926 160.9906 -156.711 24.2722 -179.9903 -0.1681 -0.9633 178.8589 179.9165 0.5378 0.8913 -178.4874 104.9934 -75.312 -137.6407 42.054 -14.8318 164.8628 179.7693 0.1639 0.0682 -179.5373 -179.8436 0.4047 -0.1454 -179.897 0.4612 -179.8402 -179.3592 0.3394 -0.318 -179.9679 179.0563 -0.5937 0.0861 -179.2731 179.6857 0.3265 0.0684 179.8087 179.819 -0.4407 0.1213 179.8024 -179.5774 0.1037 -0.193 -179.874 179.4569 -0.2242 -0.164 -179.811 179.1941 -0.453 0.0872 179.7347 -179.653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.2785999999998 AuxInfo=1/0/N:18,15,16,17,13,14,11,12,9,10,7,5,8,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.1,16.1/rA:32SSO1O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s7;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.102005 0.000000 1.436671 2.845464 0.000000 1.432017 2.835626 2.510201 0.000000 1.757108 2.984963 2.636546 2.616559 0.000000 2.678771 4.381943 3.180953 3.194041 1.496904 0.000000 3.085399 1.828877 2.981763 4.211348 3.855152 5.132966 0.000000 3.528760 2.707431 3.389682 4.865190 3.623529 4.814345 1.490629 0.000000 3.697038 5.307333 3.746100 4.446277 2.513221 1.402841 5.656172 5.046351 0.000000 3.257200 5.096935 3.911808 3.140838 2.512971 1.404668 6.131964 6.034919 2.430126 0.000000 3.613647 3.594445 3.097228 5.044480 3.504374 4.322504 2.506113 1.405006 4.207410 5.637874 0.000000 4.543153 3.401282 4.674392 5.790365 4.284599 5.537536 2.513809 1.403974 5.747053 6.776500 2.428052 0.000000 4.851351 6.619599 4.805535 5.379316 3.795896 2.423906 6.986344 6.396955 1.398094 2.798995 5.456474 7.110287 0.000000 4.524795 6.451043 4.933768 4.365452 3.794264 2.423839 7.373645 7.197939 2.798973 1.396177 6.616887 7.960775 2.420585 0.000000 5.193552 7.112164 5.317920 5.350081 4.297785 2.800969 7.748100 7.356366 2.424567 2.424371 6.544404 8.108465 1.397814 1.399367 0.000000 4.667295 4.759475 4.242137 6.081318 4.079110 4.656426 3.789362 2.426921 4.189081 6.053188 1.396320 2.798779 5.322691 6.879929 6.574791 0.000000 5.416217 4.615402 5.496593 6.710498 4.762869 5.797420 3.794659 2.426056 5.728152 7.121422 2.797308 1.397322 7.002250 8.175745 8.127363 2.420846 0.000000 5.471950 5.183748 5.321935 6.840998 4.674737 5.399145 4.294562 2.803953 5.010057 6.790645 2.423076 2.424349 6.160501 7.672316 7.404973 1.398854 1.398588 0.000000 2.403594 3.077132 2.918106 3.556562 1.117709 2.160915 3.485181 2.857905 2.609628 3.433258 2.660580 3.393258 4.001214 4.577647 4.806091 3.055638 3.707720 3.560934 0.000000 2.405358 3.124142 3.580378 2.863666 1.115637 2.142646 4.321359 4.129309 3.256583 2.781185 4.283640 4.499924 4.437294 4.101085 4.776983 4.776977 4.969687 5.099774 1.745176 0.000000 4.048008 2.394553 4.011455 5.016676 4.847908 6.187162 1.109638 2.173876 6.740537 7.150055 3.370420 2.733088 8.082892 8.424361 8.839685 4.543101 4.094647 4.834511 4.465916 5.174251 0.000000 3.106662 2.439546 2.542040 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4.349422 0.000000 6.405911 8.688964 6.443748 6.427257 5.405896 3.929873 9.082003 8.924723 3.438312 3.438490 8.042670 9.901026 2.180413 2.180350 1.095591 8.254777 10.073011 9.301700 5.981267 5.979172 10.164018 8.640467 4.347197 4.346112 7.404743 10.673928 2.510122 2.510184 0.000000 5.577810 5.870464 4.870515 7.155490 4.977108 5.372350 4.716267 3.451354 4.678976 6.781941 2.177876 3.919625 5.646012 7.479298 6.992800 1.096221 3.440208 2.179313 3.984389 5.805630 5.507316 4.751755 3.608467 7.464163 2.515881 5.016630 5.547682 8.568643 7.807108 0.000000 6.908973 5.539736 6.966223 8.392741 6.419003 7.545853 4.725546 3.450710 7.617194 8.799466 3.921849 2.176319 8.895214 9.925012 9.968963 3.439524 1.095849 2.180181 5.400838 6.580962 4.889409 5.595305 6.828592 9.002725 5.018352 2.504710 9.175100 10.887380 10.958553 4.346839 0.000000 6.987753 6.480218 6.691043 8.574236 6.180245 6.892669 5.452283 3.942070 6.513760 8.240805 3.446016 3.443064 7.576261 9.101917 8.809586 2.181889 2.182023 1.095774 5.087051 6.670577 5.971608 5.951138 5.577614 8.733534 4.355872 4.347914 7.597905 10.140499 9.672043 2.513410 2.512529 0.000000 0.5061996 0.2145602 0.1677690 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= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 51778 LenC2= 9104 LenP2D= 28220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.08D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1486.55203579801 -1486.44362527153 0.108410526481 -1486.95127128365 -0.507646012118 -1487.06627901081 -0.115007727163 -1487.13716626725 -0.070887256438 -1487.14246174128 -0.005295474031 -1487.14419235526 -0.001730613983 -1487.14457863567 -0.000386280405 -1487.14461414906 -0.000035513391 -1487.14450055306 0.000113595996 -1487.14449945805 0.000001095010 -1487.14450125823 -0.000001800175 -1487.14450130025 -0.000000042021 -1487.14450136818 -0.000000067936 -1487.14450138204 -0.000000013858 -1487.14450138274 -0.000000000698 -1487.14450138271 0.000000000034 -1487.14450138271 -0.000000000008 -1487.14450138 18 1.483775973055e+03 -6.679316422887e+03 2.119031384782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.19303144e-01 8.12325322e-01 1.49138281e+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 16 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.076028570 -0.013325413 0.106056212 -0.053304037 -0.077277098 0.000359880 -0.029045226 0.171387907 -0.115708498 0.158214949 -0.132838889 -0.047324071 -0.000506030 0.019343573 0.080450305 -0.002157107 0.000247993 0.001123339 -0.011626304 0.015226391 -0.017471189 -0.007110934 0.004536942 -0.006549803 -0.004682184 0.002793561 -0.000286796 0.003046381 -0.009113017 -0.001725171 0.005632355 0.005085147 -0.010391769 -0.003234217 -0.004293090 0.000975766 -0.001923911 0.010676193 0.003235276 0.009920433 -0.004140692 -0.001154327 0.008227546 0.005280278 0.001483934 0.003819325 0.009837411 0.002822359 -0.006679209 -0.005102159 0.007840285 -0.001242493 0.007722939 0.008439025 0.005461653 -0.003463481 -0.013955532 0.000365481 -0.002497310 -0.016198492 0.004918734 -0.002211208 0.003010285 0.001230236 -0.003498182 0.006297855 -0.004936853 0.000986819 0.000258562 -0.000333335 -0.001771282 0.000116323 -0.001022597 -0.000837191 -0.000042109 -0.001810746 -0.004594776 -0.000782029 -0.000404279 0.004177524 0.001303043 0.003587646 -0.001455601 -0.000346160 0.003858328 0.002849940 0.000908250 0.001690120 0.004422967 0.000035480 -0.002896465 -0.001141392 0.003320461 -0.001028693 0.002985194 0.003899305 0.171387907 0.035940878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1487.25957590532 -1487.25961979054 -0.000043885213 -1487.25961532402 0.000004466518 -1487.25962005182 -0.000004727800 -1487.25972705842 -0.000107006606 -1487.25972681653 0.000000241891 -1487.25972659069 0.000000225838 -1487.25972725699 -0.000000666297 -1487.25972751717 -0.000000260182 -1487.25972751855 -0.000000001375 -1487.25972751877 -0.000000000225 -1487.25972751881 -0.000000000033 -1487.25972751876 0.000000000042 -1487.25972751882 -0.000000000058 -1487.25972752 14 1.481517582701e+03 -6.474353719189e+03 2.018610112855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.276153 -88.098648 -18.780827 -18.779196 -9.968075 -9.946297 -9.939534 -9.932212 -9.931875 -9.931391 -9.928650 -9.928184 -9.926783 -9.915502 -9.915371 -9.914984 -9.914330 -9.911509 -7.868867 -7.697564 -5.889523 -5.886460 -5.885309 -5.721037 -5.717645 -5.706227 -0.969126 -0.886743 -0.805664 -0.788042 -0.740978 -0.728993 -0.698637 -0.682237 -0.676886 -0.661522 -0.609373 -0.575364 -0.570591 -0.554360 -0.547530 -0.527527 -0.484843 -0.467255 -0.449768 -0.442063 -0.435836 -0.424899 -0.417386 -0.408912 -0.405806 -0.396950 -0.392508 -0.381933 -0.380850 -0.379242 -0.366351 -0.347395 -0.343246 -0.330982 -0.321951 -0.317790 -0.313213 -0.304839 -0.270296 -0.257180 -0.251872 -0.248330 -0.246570 -0.236259 -0.231209 -0.229792 -0.210301 -0.155693 -0.087117 -0.059639 -0.058509 -0.051072 -0.046835 -0.014913 -0.005511 0.028174 0.067597 0.071868 0.085490 0.092995 0.097193 0.111271 0.117636 0.118822 0.125279 0.131340 0.132236 0.136685 0.140314 0.149587 0.157527 0.164666 0.168096 0.178417 0.202317 0.209981 0.215071 0.227631 0.237940 0.244074 0.256657 0.258546 0.270638 0.274931 0.277605 0.288444 0.293782 0.306843 0.311653 0.324107 0.326305 0.336121 0.337110 0.339962 0.344002 0.346652 0.353717 0.360235 0.363530 0.369383 0.373822 0.379431 0.383490 0.387903 0.397376 0.401235 0.415570 0.419191 0.425915 0.432819 0.440647 0.449115 0.454589 0.462559 0.476102 0.488097 0.488285 0.506471 0.523090 0.539571 0.560001 0.576809 0.590198 0.594994 0.601572 0.606309 0.622513 0.623102 0.639823 0.650752 0.660955 0.666597 0.676990 0.686670 0.696525 0.715584 0.731575 0.751813 0.774489 0.777251 0.789979 0.802384 0.833610 0.853106 0.892977 0.901610 0.909260 0.918002 0.938328 0.955321 0.972344 0.980759 1.009393 1.011093 1.027406 1.044829 1.085225 1.099484 1.117849 1.138789 1.160148 1.188311 1.196367 1.237601 1.271381 1.273456 1.290597 1.345201 1.399256 1.459088 1.478937 1.492872 5.061622 5.082461 5.090969 5.140290 5.154417 5.218755 7.215576 7.351442 22.276925 22.289324 22.497565 22.521232 22.528288 22.545891 22.581985 22.600007 22.638305 22.648139 22.653516 22.663739 22.751319 22.768485 41.389593 41.417482 191.422455 191.578338 121.097870 121.096420 29.119307 29.119015 15.954493 15.955416 15.956337 15.954867 15.956203 15.954947 15.955790 15.955815 15.956078 15.956340 15.955534 15.956365 15.955238 15.954925 18.404458 18.395403 17.465954 17.473200 17.476140 17.456361 17.460842 17.476279 2.649671 2.876865 1.496951 1.487470 1.598482 1.622645 1.613436 1.605803 1.991926 1.787888 2.185353 2.229369 1.432364 1.438502 1.650709 1.581507 1.056993 1.024001 1.244111 1.427451 1.528839 1.495533 1.341635 1.868918 1.902807 1.267106 1.448262 1.265825 1.391685 1.446836 1.321040 1.182634 1.269875 1.440887 1.360054 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-0.13426 -0.70562 -0.03576 -0.09876 0.03204 -0.43150 -0.08263 0.80398 0.03686 0.62469 -0.61794 0.34958 -0.31443 -1.64404 -1.45243 0.12080 1.60745 -0.61327 0.91345 1.57734 -1.44919 -1.90812 -0.06607 -1.24609 0.91840 0.92373 0.08843 -1.81307 -0.02375 0.01494 0.00367 0.01601 -0.00615 0.02047 -0.01189 0.04353 0.01664 -0.08977 0.01341 -0.12332 -0.00840 0.00346 -0.01101 -0.05530 -0.00324 0.04227 -0.04622 -0.01697 -0.01337 -0.03757 0.00455 0.00248 -0.00166 0.00953 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|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 0.74114 1.22721 0.97919 1.00545 1.15717 0.64072 1.79655 1.79534 1.79723 0.21022 0.20943 0.21007 0.67852 0.67626 0.69201 0.49724 0.34891 0.47703 0.74116 1.22717 0.97990 1.00731 1.09126 0.90336 1.78737 1.79335 1.81062 0.21428 0.21303 0.20970 0.52923 0.61338 0.84667 0.46395 0.58868 0.96885 1.13287 0.85893 0.97975 1.01902 1.16923 0.91391 1.16881 0.47694 0.33761 0.47557 1.13290 0.85887 0.98462 1.01715 0.95876 1.08575 1.20150 0.35744 0.43054 0.48451 1.17446 0.81390 0.73173 0.85976 0.95062 0.95816 0.69058 0.19952 0.27978 0.14064 1.17436 0.81406 0.75530 0.36326 0.89954 0.91189 0.79019 -0.22114 -0.24709 0.22086 1.17432 0.81413 0.71060 0.91422 0.88612 0.84805 0.91359 0.26540 0.20246 0.19974 1.17443 0.81404 0.75847 0.35808 0.83902 0.88216 0.85436 -0.01024 -0.13242 -0.06428 1.17442 0.81403 0.75758 0.55619 0.94381 0.91257 0.74302 0.16664 0.05104 0.22350 1.17442 0.81404 0.75747 0.55863 0.91009 0.94843 0.74136 0.01882 0.19837 0.22206 1.17441 0.81405 0.75384 0.56055 0.85101 0.88283 0.87398 0.23112 0.09193 0.18448 1.17441 0.81407 0.75368 0.55169 0.83930 0.90571 0.86187 0.15932 0.19770 0.10005 1.17442 0.81415 0.75735 0.51960 0.90863 0.94477 0.75225 -0.04304 0.14845 0.23588 1.17442 0.81415 0.75757 0.52030 0.93859 0.91559 0.75117 0.12375 -0.01836 0.23623 1.17445 0.81415 0.76001 0.53762 0.93275 0.92325 0.73473 0.08650 0.02397 0.23359 1.17442 0.81414 0.75584 0.51975 0.83637 0.90508 0.86051 0.12892 0.16996 0.06293 1.17442 0.81416 0.75678 0.51918 0.84767 0.88586 0.86880 0.19653 0.02330 0.13351 1.17443 0.81418 0.75615 0.53088 0.83445 0.89064 0.87522 0.12308 0.07333 0.16467 0.50390 0.19393 0.50558 0.20098 0.50439 0.19669 0.49893 0.17143 0.51397 0.24478 0.51340 0.23776 0.51150 0.20612 0.51532 0.24777 0.51479 0.25001 0.51466 0.24855 0.51481 0.24781 0.51589 0.25562 0.51574 0.25588 0.51566 0.25332 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 S S O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.860312 0.010745 -0.532646 -0.512034 -0.799151 0.538775 -0.928637 0.526370 -0.342811 -0.343689 -0.418200 -0.357797 -0.212460 -0.213409 -0.221016 -0.227928 -0.220206 -0.237031 0.302175 0.293445 0.298912 0.329641 0.241249 0.248834 0.282383 0.236910 0.235196 0.236799 0.237384 0.228493 0.228375 0.231018 0.00000 -7.92369618e-02 9.22416034e-01 1.88561676e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2014 2.3445 4.7928 5.3393 -102.8722 -119.8045 -132.2881 8.0856 7.4938 -3.7741 15.4494 -1.4829 -13.9665 8.0856 7.4938 -3.7741 67.4260 184.5628 131.2946 9.1448 43.3411 79.4886 -40.5292 60.1103 69.3673 -21.6258 -5294.2858 -1776.7129 -1375.6223 6.5274 -88.6770 -154.3615 -516.9088 -107.1548 -492.6783 -1191.6903 -1199.9640 -561.8779 -131.5374 2.9173 -50.9183 0 -1487.2597275 2.663E-9 4.143E-5 11.4862798,-1.1025172,-10.3837626,6.011439,5.5714551,-2.8059533 C01 [X(C14H14O2S2)] -0.079237 0.922416 1.8856168 @ -0.000210300 -0.000143032 0.000035674 0.000190088 0.000015129 0.000027799 -0.000025585 0.000067903 -0.000056218 0.000089579 -0.000014973 -0.000016277 0.000051091 0.000018450 0.000035471 -0.000048925 -0.000007468 0.000006995 -0.000125193 0.000116967 -0.000065103 0.000018178 -0.000015051 -0.000007413 0.000014845 -0.000008087 -0.000012754 0.000012425 0.000002396 0.000002027 0.000001062 -0.000000528 0.000000017 0.000005049 -0.000006742 0.000015999 0.000001983 0.000002269 0.000011201 -0.000000239 -0.000011226 -0.000004021 -0.000001791 0.000012045 -0.000005958 -0.000007907 -0.000002897 -0.000001616 -0.000001635 -0.000003404 -0.000006770 0.000002231 0.000003420 0.000009076 0.000001086 -0.000002005 0.000000137 -0.000011423 -0.000006563 -0.000004607 0.000023998 -0.000006166 0.000018055 0.000027812 -0.000010660 0.000004962 -0.000000459 0.000002663 0.000005338 -0.000000584 0.000002652 -0.000002014 -0.000002122 -0.000003302 0.000004505 -0.000001219 0.000000195 -0.000000436 -0.000002283 0.000000728 0.000000609 0.000000742 0.000003688 0.000002258 0.000001270 -0.000000731 0.000002203 -0.000002339 0.000001102 0.000000278 -0.000001896 -0.000003085 -0.000002030 0.000002461 -0.000003687 0.000002613 264.2785999999998 AuxInfo=1/0/N:15,13,14,9,10,5,6,3,4,1;18,16,17,11,12,7,8,2/E:(2,3)(4,5)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1,9.1,10.3;1.3,2.3,3.3,4.3,5.3,7.3,8.1/rA:32S3S1O1O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s2;s7;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000252586 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.2785999999998 0 1 AuxInfo=1/0/N:15,13,14,9,10,5,6,3,4,1;18,16,17,11,12,7,8,2/E:(2,3)(4,5)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1,9.1,10.3;1.3,2.3,3.3,4.3,5.3,7.3,8.1/rA:32S3S1O1O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s2;s7;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32732.inp" -scrdir="/scratch/" chk=000252586-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252586 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000190 0.000051 0.092689 0.030347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.619318e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1486.9663075751 224 512 224 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 264.2785999999998 AuxInfo=1/0/N:15,13,14,9,10,5,6,3,4,1;18,16,17,11,12,7,8,2/E:(2,3)(4,5)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1,9.1,10.3;1.3,2.3,3.3,4.3,5.3,7.3,8.1/rA:32S3S1O1O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s2;s7;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.482863 0.000000 1.636956 3.338240 0.000000 1.624805 3.420139 2.818266 0.000000 2.045799 3.492991 3.001086 2.998357 0.000000 2.908693 4.867695 3.479756 3.468167 1.476030 0.000000 3.232193 1.908116 3.118931 4.566650 4.230531 5.454554 0.000000 3.890178 2.879240 3.676198 5.430796 4.191019 5.360155 1.510248 0.000000 3.712347 5.681339 3.663421 4.498854 2.514197 1.423689 5.824391 5.509981 0.000000 3.660259 5.693430 4.458080 3.584438 2.516594 1.423861 6.573558 6.641504 2.458136 0.000000 3.972007 3.831777 3.378351 5.593262 3.983310 4.838606 2.539714 1.420587 4.642206 6.225541 0.000000 5.017024 3.548206 5.039402 6.493587 5.015986 6.266128 2.550821 1.419826 6.474638 7.517749 2.446022 0.000000 4.893647 7.023835 4.739733 5.406158 3.806162 2.456257 7.163971 6.863039 1.408973 2.831919 5.902023 7.840070 0.000000 4.853446 7.033061 5.375672 4.672960 3.807419 2.455911 7.783755 7.798955 2.831229 1.408881 7.211722 8.719892 2.454192 0.000000 5.370985 7.612463 5.496753 5.480825 4.310305 2.834282 8.042084 7.896119 2.446585 2.446901 7.076154 8.862369 1.416081 1.416031 0.000000 5.131246 5.023351 4.592817 6.748569 4.661649 5.349177 3.841782 2.460710 4.934292 6.764696 1.414411 2.823460 6.082588 7.640431 7.349548 0.000000 5.975047 4.808627 5.921114 7.509515 5.568418 6.666908 3.847987 2.460150 6.686269 7.968337 2.826009 1.411684 7.976066 9.076162 9.081016 2.445778 0.000000 6.027126 5.431160 5.740312 7.624854 5.414600 6.256258 4.356519 2.846302 5.993965 7.624886 2.452324 2.450157 7.168337 8.576846 8.378993 1.413948 1.415468 0.000000 2.470326 3.352119 3.039815 3.793934 1.100097 2.201850 3.691635 3.326671 2.725243 3.463715 3.031857 4.087481 4.121231 4.641769 4.903905 3.601149 4.524727 4.315426 0.000000 2.464625 3.398061 3.794786 3.040638 1.099820 2.198623 4.560435 4.624822 3.450193 2.736669 4.697178 5.246355 4.631505 4.128208 4.901705 5.367874 5.852705 5.910005 1.828877 0.000000 4.153636 2.411252 4.052297 5.313260 5.268137 6.527362 1.104763 2.191070 6.927108 7.600020 3.381022 2.795969 8.261094 8.831484 9.125638 4.578647 4.164319 4.895768 4.751536 5.492786 0.000000 2.925825 2.446905 2.352293 4.217225 4.247096 5.265393 1.106126 2.181410 5.513194 6.366961 2.661380 3.464163 6.761950 7.472575 7.646275 4.067739 4.631773 4.875956 3.834169 4.755503 1.793676 0.000000 3.769040 5.459686 3.411255 4.879381 2.723892 2.181939 5.271601 4.774224 1.096056 3.449231 3.743205 5.740291 2.178665 3.927219 3.442552 3.932247 5.864797 5.065294 2.496528 3.764656 6.366470 4.972601 0.000000 3.676388 5.482426 4.800206 3.271407 2.729797 2.183231 6.650944 6.866675 3.449784 1.095849 6.669909 7.669621 3.927659 2.177456 3.441928 7.307467 8.228219 8.063610 3.786995 2.524814 7.605195 6.532404 4.352079 0.000000 3.512957 3.958744 2.555132 5.082554 3.785106 4.428039 2.732265 2.175486 4.115154 5.790193 1.096556 3.436778 5.296807 6.679413 6.473300 2.185847 3.922526 3.448498 3.024600 4.654690 3.657035 2.400790 3.234764 6.311692 0.000000 5.387371 3.461270 5.601529 6.720014 5.548487 6.906136 2.758568 2.179793 7.283079 8.061303 3.440238 1.097006 8.675656 9.337365 9.610460 3.920463 2.177070 3.443190 4.738579 5.595780 2.649928 3.814134 6.636453 8.075780 4.341929 0.000000 5.686469 7.759505 5.269753 6.312779 4.686534 3.448782 7.667946 7.253403 2.174407 3.926976 6.137194 8.231294 1.095074 3.445779 2.180453 6.162124 8.249404 7.290779 4.821694 5.583677 8.754592 7.214841 2.510382 5.022693 5.502200 9.144431 0.000000 5.624218 7.773714 6.257653 5.171290 4.688165 3.448203 8.672098 8.770707 3.926211 2.173774 8.252188 9.673313 3.445790 1.095008 2.180465 8.709703 10.064808 9.615716 5.597515 4.833609 9.690629 8.364641 5.022181 2.507925 7.720886 10.234325 4.349422 0.000000 6.405911 8.688964 6.443748 6.427256 5.405895 3.929873 9.082003 8.924723 3.438313 3.438489 8.042670 9.901026 2.180413 2.180350 1.095591 8.254777 10.073011 9.301699 5.981266 5.979172 10.164018 8.640467 4.347197 4.346112 7.404743 10.673928 2.510121 2.510184 0.000000 5.577810 5.870464 4.870515 7.155490 4.977108 5.372350 4.716266 3.451354 4.678976 6.781942 2.177876 3.919625 5.646012 7.479298 6.992800 1.096221 3.440208 2.179313 3.984389 5.805630 5.507316 4.751754 3.608466 7.464163 2.515881 5.016630 5.547683 8.568643 7.807109 0.000000 6.908973 5.539736 6.966224 8.392742 6.419004 7.545853 4.725547 3.450711 7.617194 8.799467 3.921849 2.176319 8.895215 9.925012 9.968963 3.439524 1.095850 2.180181 5.400839 6.580962 4.889409 5.595305 6.828592 9.002726 5.018352 2.504710 9.175101 10.887380 10.958553 4.346839 0.000000 6.987752 6.480218 6.691043 8.574236 6.180245 6.892670 5.452283 3.942070 6.513760 8.240805 3.446015 3.443064 7.576261 9.101917 8.809586 2.181889 2.182022 1.095774 5.087052 6.670576 5.971608 5.951138 5.577614 8.733535 4.355872 4.347914 7.597906 10.140499 9.672043 2.513410 2.512529 0.000000 C14H14O2S2 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 0 264.2785999999998 AuxInfo=1/0/N:15,13,14,9,10,5,6,3,4,1;18,16,17,11,12,7,8,2/E:(2,3)(4,5)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1,9.1,10.3;1.3,2.3,3.3,4.3,5.3,7.3,8.1/rA:32S3S1O1O1CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s2;s7;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5061996 0.2145602 0.1677690 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= 10440 NPrTT= 51778 LenC2= 9104 LenP2D= 28220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.08D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1486.61386436513 -1486.21173076953 0.402133595604 -1486.81735316429 -0.605622394755 -1487.06748615501 -0.250132990721 -1487.16926338475 -0.101777229740 -1487.23115884772 -0.061895462970 -1487.24071275592 -0.009553908207 -1487.25856678692 -0.017854031001 -1487.25971946695 -0.001152680026 -1487.25979651361 -0.000077046659 -1487.25981032823 -0.000013814625 -1487.25966721945 0.000143108788 -1487.25965906159 0.000008157852 -1487.25966793830 -0.000008876706 -1487.25966793451 0.000000003794 -1487.25966805572 -0.000000121217 -1487.25966808013 -0.000000024410 -1487.25966808645 -0.000000006314 -1487.25966808675 -0.000000000306 -1487.25966808681 -0.000000000052 -1487.25966808683 -0.000000000022 -1487.25966809 21 1.481517938602e+03 -6.474354105050e+03 2.018610190787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237436. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 1.43D+03 2.53D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 1.46D+03 8.86D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 5.27D+00 2.62D-01. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 4.74D-03 7.30D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 7.49D-07 6.57D-05. 11 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 4.71D-11 7.55D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 6.48D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 480 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.260 -26.913 218.316 -15.700 17.517 137.377 706.211 -94.557 516.678 -87.565 96.645 351.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2142.100S 2018-02-15T23:20:52.000+01:00 -88.27615 -88.09865 -18.78083 -18.77920 -9.96807 -9.94629 -9.93953 -9.93220 -9.93187 -9.93139 -9.92864 -9.92818 -9.92679 -9.91550 -9.91537 -9.91498 -9.91433 -9.91150 -7.86887 -7.69756 -5.88952 -5.88646 -5.88531 -5.72103 -5.71764 -5.70623 -0.96913 -0.88675 -0.80566 -0.78803 -0.74098 -0.72899 -0.69864 -0.68224 -0.67689 -0.66152 -0.60937 -0.57537 -0.57059 -0.55436 -0.54753 -0.52753 -0.48484 -0.46723 -0.44976 -0.44206 -0.43584 -0.42490 -0.41739 -0.40891 -0.40580 -0.39695 -0.39251 -0.38194 -0.38086 -0.37924 -0.36636 -0.34739 -0.34324 -0.33098 -0.32195 -0.31779 -0.31321 -0.30484 -0.27030 -0.25718 -0.25187 -0.24833 -0.24657 -0.23626 -0.23121 -0.22979 -0.21031 -0.15570 -0.08712 -0.05964 -0.05851 -0.05107 -0.04683 -0.01492 -0.00549 0.02817 0.06760 0.07188 0.08550 0.09301 0.09721 0.11128 0.11764 0.11883 0.12528 0.13134 0.13225 0.13668 0.14032 0.14959 0.15753 0.16467 0.16810 0.17842 0.20234 0.20997 0.21506 0.22763 0.23795 0.24407 0.25666 0.25856 0.27065 0.27494 0.27760 0.28843 0.29379 0.30685 0.31168 0.32410 0.32630 0.33610 0.33713 0.33996 0.34401 0.34665 0.35372 0.36025 0.36353 0.36937 0.37381 0.37946 0.38350 0.38796 0.39741 0.40134 0.41555 0.41917 0.42590 0.43282 0.44063 0.44911 0.45458 0.46255 0.47612 0.48809 0.48826 0.50646 0.52308 0.53957 0.56000 0.57676 0.59019 0.59498 0.60156 0.60630 0.62252 0.62309 0.63986 0.65076 0.66092 0.66657 0.67697 0.68665 0.69653 0.71558 0.73160 0.75180 0.77450 0.77726 0.78999 0.80236 0.83361 0.85311 0.89297 0.90161 0.90926 0.91800 0.93832 0.95531 0.97233 0.98074 1.00942 1.01108 1.02739 1.04481 1.08526 1.09949 1.11785 1.13880 1.16014 1.18831 1.19637 1.23761 1.27137 1.27346 1.29061 1.34519 1.39925 1.45907 1.47892 1.49288 5.06161 5.08246 5.09096 5.14032 5.15440 5.21872 7.21557 7.35144 22.27693 22.28933 22.49757 22.52123 22.52829 22.54589 22.58199 22.60001 22.63831 22.64814 22.65352 22.66374 22.75132 22.76849 41.38959 41.41747 191.42245 191.57834 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 S S O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.860412 0.010688 -0.532693 -0.512038 -0.799205 0.539003 -0.928716 0.526437 -0.342965 -0.343757 -0.418275 -0.357683 -0.212486 -0.213414 -0.221018 -0.227867 -0.220200 -0.237052 0.302160 0.293417 0.298934 0.329666 0.241301 0.248868 0.282353 0.236910 0.235212 0.236802 0.237375 0.228446 0.228360 0.231024 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 S S O O C C C C C C C C C C C C C C 0.860412 0.010688 -0.532693 -0.512038 -0.203628 0.539003 -0.300117 0.526437 -0.101664 -0.094888 -0.135922 -0.120773 0.022725 0.023388 0.016357 0.000579 0.008159 -0.006028 0.00000 -1.26701810e-01 1.88939415e+00 -9.09352466e-01 3.10260342e+02 -2.69133770e+01 2.18316487e+02 -1.56996333e+01 1.75169067e+01 1.37377119e+02 -9.2434 -4.6147 -2.1088 -0.0022 0.0010 0.0011 6.8997 16.8615 25.9387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.3278 16.8509 25.8974 48.6182 50.1753 70.5073 96.0540 121.7309 134.5990 165.9099 174.3411 196.7824 239.2914 285.6731 326.3604 331.5600 348.3134 395.4223 398.3672 402.5181 429.0544 462.6986 512.9907 553.3792 568.5754 614.1162 614.9279 629.2647 689.7181 704.5036 771.3900 773.4139 803.1331 807.1403 814.5707 840.6838 847.1310 857.7174 877.4374 930.5103 931.7877 945.6147 980.3642 982.3583 988.6257 988.7892 997.5558 1003.0016 1024.8813 1027.4600 1077.1304 1079.4518 1120.7529 1147.7924 1173.2526 1177.5792 1189.8615 1191.0603 1208.5027 1220.8371 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