Gaussian 09 GINC-KIMIK2064 CBGUSER 000268888 EM64L-G09RevD.01 1-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 308.2284999999998 0 1 AuxInfo=1/0/N:18,11,21,20,19,15,22,16,17,10,12,13,14,7,6,9,8,4,5,2,3,1/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NN2NNC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s7;s10;s6;s8s12;s1s10;s12;s13;s9s16;s11;s15s17;s14;s20;s1s21;s11;s11;s15;s6;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22901.inp" -scrdir="/scratch/" chk=000268888.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 000268888 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 11 12 12 13 14 15 15 16 16 17 18 18 18 19 20 20 21 21 22 14 22 8 8 9 9 7 12 26 10 13 17 11 14 18 23 24 13 15 16 20 19 25 17 27 19 28 29 30 31 21 32 22 33 34 1.7431 1.7312 1.2159 1.2362 1.2205 1.2202 1.3807 1.3788 1.0513 1.3128 1.4526 1.4679 1.5109 1.4553 1.525 1.1118 1.1118 1.4368 1.4363 1.4136 1.3704 1.3681 1.097 1.386 1.1059 1.4276 1.0972 1.0982 1.098 1.0987 1.4393 1.0821 1.3649 1.0825 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 12 6 2 2 3 4 4 5 7 7 11 10 10 10 18 18 23 6 6 13 8 8 12 1 1 10 12 12 19 13 13 17 9 9 16 11 11 11 28 28 29 15 15 17 14 14 21 20 20 22 1 1 21 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 22 12 26 26 10 3 13 13 5 17 17 11 14 14 18 23 24 23 24 24 13 15 15 12 16 16 10 20 20 19 25 25 17 27 27 16 19 19 28 29 30 29 30 30 17 31 31 21 32 32 22 33 33 21 34 34 92.8379 118.4441 121.6128 119.9346 120.4739 123.2258 118.8082 117.966 124.941 117.4937 117.5653 127.1936 114.5512 118.2549 111.0387 110.276 110.7493 109.9938 110.4531 104.1236 119.9616 121.8087 118.2296 123.4101 116.9381 119.6518 119.6501 110.223 130.1225 121.2226 118.2481 120.5292 120.3646 119.2402 120.3952 120.2908 119.1361 120.5731 112.4303 110.9913 111.6936 106.9573 107.1376 107.3469 119.9581 121.5455 118.4963 112.9474 125.1272 121.9243 113.4494 121.6846 124.866 110.5397 121.4416 128.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 14 14 12 26 7 7 26 26 6 6 2 2 3 3 4 4 5 5 7 7 7 14 14 14 7 7 11 11 10 10 10 23 23 23 24 24 24 6 6 15 15 6 6 13 13 8 8 12 12 1 1 10 10 12 12 25 25 13 13 27 27 9 9 16 16 14 14 32 32 20 20 33 33 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 14 14 22 22 7 7 12 12 12 12 10 10 13 13 13 13 17 17 17 17 11 11 11 11 11 11 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 10 20 21 34 10 10 13 15 13 15 11 14 12 16 12 16 16 19 16 19 18 23 24 18 23 24 1 20 1 20 28 29 30 28 29 30 28 29 30 8 16 8 16 19 25 19 25 17 27 17 27 21 32 21 32 17 31 17 31 9 19 9 19 15 31 15 31 22 33 22 33 1 34 1 34 179.7796 0.47 -0.4517 179.6603 -178.6972 2.3676 -179.6304 0.4768 -0.6767 179.4304 -0.042 -179.8486 -179.9312 0.0963 0.1086 -179.8639 -179.9627 0.075 0.0326 -179.9297 -81.5041 156.312 41.5949 98.2962 -23.8877 -138.6048 -17.8101 161.3426 162.3648 -18.4825 62.6327 -177.6089 -57.8514 -175.0195 -55.2612 64.4964 -60.6366 59.1218 178.8793 0.3115 -179.7167 -179.7918 0.18 179.7456 -0.3721 -0.149 179.7333 179.8945 -0.0946 -0.0791 179.9318 -0.3696 179.2639 -179.5849 0.0486 0.0146 -179.9969 -179.865 0.1235 179.9795 -0.0588 -0.0315 179.9302 -179.9454 0.0657 0.0924 -179.8965 0.034 -179.9563 -179.6129 0.3969 0.3215 -179.7998 -179.6886 0.19 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 10590 LenP2D= 33294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.08D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00467 0.00793 0.00867 0.01127 0.01222 0.01528 0.01551 0.01625 0.01663 0.01709 0.01729 0.01765 0.01862 0.01924 0.01935 0.02034 0.02085 0.02097 0.02123 0.02163 0.02235 0.02273 0.02920 0.04134 0.04891 0.05439 0.05493 0.05645 0.09392 0.09505 0.09754 0.12479 0.14815 0.15786 0.15897 0.16000 0.16000 0.16000 0.16008 0.16014 0.16032 0.16110 0.20800 0.21961 0.22123 0.22293 0.22442 0.23228 0.23925 0.24513 0.24887 0.24941 0.25000 0.25000 0.25003 0.25009 0.25255 0.26100 0.28785 0.29937 0.31011 0.31218 0.32339 0.32391 0.32932 0.33644 0.33833 0.33913 0.33953 0.34068 0.34140 0.35689 0.35812 0.36023 0.36305 0.36644 0.37164 0.38305 0.38791 0.39060 0.40718 0.40790 0.42701 0.46723 0.47771 0.49184 0.49961 0.51344 0.52609 0.63694 0.71663 0.84914 0.95197 0.96037 1.03573 RFO step: Lambda=-1.66977983D-07. 1 2 0.00111205 0.00000055 0.00000033 0.00000016 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 D72 D73 D74 D75 3.43489 3.38201 2.43192 2.49481 2.44678 2.44301 2.61232 2.60280 1.96868 2.52227 2.75790 2.78426 2.88135 2.74780 2.93852 2.08329 2.09373 2.73354 2.70990 2.66920 2.64482 2.62902 2.06244 2.64322 2.06535 2.69314 2.08719 2.08598 2.08618 2.06552 2.71423 2.06457 2.62413 2.06398 2.05786 1.57120 2.09395 2.18528 2.00394 2.05031 2.12765 2.08842 2.06712 2.16696 2.05221 2.06402 2.17669 2.02089 2.08515 1.96315 1.90943 1.92221 1.90865 1.91456 1.84187 2.11914 2.10873 2.05531 2.13323 2.03867 2.11129 2.09800 1.92866 2.25647 2.11469 2.04841 2.12009 2.07823 2.09421 2.11075 2.07906 2.08412 2.12001 1.95405 1.92149 1.93373 1.87881 1.88266 1.89099 2.08685 2.12054 2.07580 1.98972 2.15038 2.14309 1.97471 2.15712 2.15136 1.96048 2.07715 2.24555 3.13391 0.00215 -0.00204 3.13773 -3.11256 0.03544 -3.13622 0.00433 -0.00040 3.14016 -0.00801 -3.11716 -3.13487 0.00660 0.00838 -3.13334 -3.14143 -0.00019 0.00010 3.14134 -1.44832 2.71011 0.69316 1.65972 -0.46504 -2.48199 -0.00377 3.12593 -3.11473 0.01497 1.05493 -3.13899 -1.04757 -3.10305 -1.01379 1.07763 -1.09085 0.99841 3.08984 0.00092 -3.14055 -3.13966 0.00206 -3.14151 0.00037 -0.00092 3.14096 3.13991 -0.00107 -0.00181 3.14040 -0.00180 3.13579 -3.13242 0.00517 -0.00044 -3.14137 3.14086 -0.00008 -3.14156 0.00039 -0.00059 3.14137 -3.14050 0.00045 0.00073 -3.14150 0.00027 -3.14038 -3.13734 0.00519 0.00143 -3.13812 -3.14110 0.00254 -0.00003 -0.00002 -0.00007 0.00005 -0.00002 -0.00003 0.00005 0.00000 0.00002 0.00002 0.00009 0.00006 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00002 0.00004 -0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00007 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00012 0.00001 0.00011 -0.00007 0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00005 -0.00005 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00000 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 0.00000 0.00002 0.00001 0.00003 -0.00007 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00004 -0.00011 -0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00007 -0.00010 0.00002 0.00008 -0.00009 0.00005 0.00004 -0.00003 0.00000 0.00004 0.00011 -0.00002 -0.00008 -0.00008 0.00006 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00008 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00003 0.00002 -0.00004 -0.00003 -0.00005 0.00007 -0.00007 -0.00001 -0.00001 -0.00005 -0.00003 -0.00029 -0.00009 -0.00007 0.00015 0.00016 -0.00018 -0.00026 0.00026 0.00031 0.00016 0.00021 -0.00007 -0.00005 0.00006 0.00008 0.00037 0.00040 0.00046 0.00045 0.00048 0.00055 -0.00020 -0.00028 -0.00028 -0.00036 0.00012 0.00013 0.00008 0.00012 0.00013 0.00008 0.00010 0.00011 0.00006 0.00011 0.00007 0.00010 0.00005 -0.00005 -0.00002 -0.00003 -0.00001 -0.00008 -0.00005 -0.00003 0.00000 0.00003 0.00006 0.00010 0.00013 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00007 -0.00006 0.00003 0.00007 0.00002 0.00006 -0.00013 -0.00008 -0.00011 0.00013 -0.00004 -0.00005 0.00006 0.00003 0.00002 -0.00004 0.00026 0.00032 -0.00002 0.00002 0.00010 0.00002 -0.00002 -0.00009 0.00003 0.00004 -0.00004 0.00002 0.00004 -0.00003 0.00000 -0.00011 -0.00004 -0.00005 -0.00005 -0.00002 -0.00006 -0.00005 -0.00009 -0.00004 -0.00005 0.00005 -0.00004 -0.00010 0.00015 0.00007 -0.00018 0.00007 0.00011 -0.00010 0.00006 0.00004 0.00011 -0.00002 -0.00008 -0.00014 -0.00012 -0.00002 0.00020 -0.00003 0.00013 0.00005 -0.00002 -0.00004 -0.00001 -0.00006 0.00007 0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00011 0.00006 0.00006 -0.00008 -0.00005 0.00013 -0.00018 0.00001 0.00012 0.00001 0.00000 0.00003 -0.00007 -0.00002 0.00009 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00005 -0.00005 0.00014 -0.00008 0.00017 0.00026 -0.00031 -0.00019 -0.00036 0.00015 0.00045 0.00038 -0.00001 -0.00009 -0.00050 -0.00086 -0.00010 -0.00010 -0.00037 -0.00037 0.00003 0.00005 -0.00010 -0.00008 -0.00170 -0.00177 -0.00185 -0.00132 -0.00139 -0.00148 0.00048 0.00038 0.00013 0.00003 0.00002 -0.00007 0.00005 -0.00009 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0.00012 -0.00001 -0.00001 0.00001 -0.00004 -0.00004 0.00007 0.00001 -0.00004 0.00003 0.00006 0.00003 -0.00009 -0.00008 0.00009 -0.00001 0.00010 0.00025 -0.00032 -0.00024 -0.00040 -0.00014 0.00036 0.00030 0.00014 0.00007 -0.00068 -0.00113 0.00016 0.00021 -0.00021 -0.00016 -0.00004 0.00000 -0.00004 0.00000 -0.00133 -0.00137 -0.00139 -0.00087 -0.00091 -0.00093 0.00028 0.00010 -0.00014 -0.00032 0.00014 0.00005 0.00013 0.00003 -0.00006 0.00002 0.00026 0.00018 0.00026 0.00010 0.00006 0.00016 0.00011 -0.00001 -0.00004 -0.00007 -0.00010 -0.00011 -0.00007 -0.00006 -0.00002 -0.00012 -0.00008 0.00005 0.00009 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00004 -0.00004 -0.00008 0.00004 0.00003 0.00008 0.00007 -0.00013 0.00015 -0.00017 0.00011 0.00032 0.00023 0.00004 -0.00005 3.43478 3.38195 2.43184 2.49487 2.44675 2.44297 2.61240 2.60282 1.96871 2.52226 2.75811 2.78447 2.88130 2.74778 2.93860 2.08332 2.09372 2.73347 2.70994 2.66927 2.64475 2.62902 2.06248 2.64321 2.06534 2.69305 2.08712 2.08592 2.08611 2.06550 2.71414 2.06451 2.62401 2.06394 2.05780 1.57126 2.09392 2.18520 2.00406 2.05045 2.12737 2.08851 2.06731 2.16677 2.05232 2.06409 2.17677 2.02087 2.08511 1.96312 1.90929 1.92212 1.90877 1.91459 1.84199 2.11917 2.10873 2.05528 2.13322 2.03862 2.11135 2.09802 1.92861 2.25650 2.11470 2.04842 2.12006 2.07812 2.09429 2.11078 2.07900 2.08408 2.12011 1.95395 1.92147 1.93385 1.87880 1.88266 1.89100 2.08681 2.12051 2.07587 1.98973 2.15034 2.14311 1.97477 2.15715 2.15126 1.96041 2.07724 2.24554 3.13401 0.00240 -0.00236 3.13749 -3.11296 0.03530 -3.13585 0.00464 -0.00026 3.14023 -0.00869 -3.11829 -3.13471 0.00681 0.00817 -3.13350 -3.14146 -0.00019 0.00006 3.14134 -1.44965 2.70874 0.69177 1.65885 -0.46595 -2.48291 -0.00349 3.12603 -3.11487 0.01465 1.05507 -3.13894 -1.04744 -3.10302 -1.01385 1.07766 -1.09059 0.99859 3.09010 0.00102 -3.14049 -3.13950 0.00217 -3.14152 0.00034 -0.00099 3.14087 3.13980 -0.00114 -0.00187 3.14038 -0.00192 3.13572 -3.13237 0.00526 -0.00047 -3.14139 3.14086 -0.00006 -3.14156 0.00035 -0.00062 3.14129 -3.14046 0.00048 0.00081 -3.14143 0.00014 -3.14023 -3.13751 0.00530 0.00175 -3.13789 -3.14106 0.00249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000025 0.004371 0.001112 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.858147e-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 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 11 12 12 13 14 15 15 16 16 17 18 18 18 19 20 20 21 21 22 14 22 8 8 9 9 7 12 26 10 13 17 11 14 18 23 24 13 15 16 20 19 25 17 27 19 28 29 30 31 21 32 22 33 34 1.8177 1.7897 1.2869 1.3202 1.2948 1.2928 1.3824 1.3773 1.0418 1.3347 1.4594 1.4734 1.5247 1.4541 1.555 1.1024 1.108 1.4465 1.434 1.4125 1.3996 1.3912 1.0914 1.3987 1.0929 1.4252 1.1045 1.1039 1.104 1.093 1.4363 1.0925 1.3886 1.0922 1.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 14 7 7 12 6 2 2 3 4 4 5 7 7 11 10 10 10 18 18 23 6 6 13 8 8 12 1 1 10 12 12 19 13 13 17 9 9 16 11 11 11 28 28 29 15 15 17 14 14 21 20 20 22 1 1 21 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 22 12 26 26 10 3 13 13 5 17 17 11 14 14 18 23 24 23 24 24 13 15 15 12 16 16 10 20 20 19 25 25 17 27 27 16 19 19 28 29 30 29 30 30 17 31 31 21 32 32 22 33 33 21 34 34 90.0234 119.9744 125.2073 114.8175 117.4739 121.9053 119.6575 118.4371 124.1576 117.583 118.2595 124.7152 115.7886 119.4705 112.4799 109.4023 110.1348 109.3576 109.6962 105.5313 121.418 120.8214 117.7606 122.225 116.8072 120.9678 120.2068 110.5041 129.2863 121.1628 117.3652 121.472 119.0737 119.9894 120.9369 119.1214 119.411 121.4675 111.9586 110.093 110.7945 107.6477 107.8687 108.346 119.5674 121.4981 118.9344 114.0023 123.2075 122.7898 113.1426 123.5938 123.2636 112.3274 119.012 128.6605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 14 14 12 26 7 7 26 26 6 6 2 2 3 3 4 4 5 5 7 7 7 14 14 14 7 7 11 11 10 10 10 23 23 23 24 24 24 6 6 15 15 6 6 13 13 8 8 12 12 1 1 10 10 12 12 25 25 13 13 27 27 9 9 16 16 14 14 32 32 20 20 33 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 14 14 22 22 7 7 12 12 12 12 10 10 13 13 13 13 17 17 17 17 11 11 11 11 11 11 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 10 20 21 34 10 10 13 15 13 15 11 14 12 16 12 16 16 19 16 19 18 23 24 18 23 24 1 20 1 20 28 29 30 28 29 30 28 29 30 8 16 8 16 19 25 19 25 17 27 17 27 21 32 21 32 17 31 17 31 9 19 9 19 15 31 15 31 22 33 22 33 1 34 1 179.56 0.1231 -0.1168 179.7787 -178.3366 2.0308 -179.692 0.2483 -0.0227 179.9176 -0.459 -178.6002 -179.615 0.378 0.4801 -179.5269 -179.9906 -0.0109 0.0057 179.9854 -82.9827 155.2777 39.7151 95.0949 -26.6448 -142.2074 -0.2159 179.1027 -178.4609 0.8577 60.443 -179.851 -60.0213 -177.7919 -58.0859 61.7438 -62.5011 57.2049 177.0346 0.0526 -179.9401 -179.8895 0.1179 -179.995 0.0213 -0.0526 179.9638 179.9035 -0.0614 -0.1035 179.9316 -0.1031 179.6677 -179.4744 0.2964 -0.0251 -179.9875 179.9578 -0.0045 -179.9982 0.0226 -0.0336 179.9871 -179.9373 0.026 0.0419 -179.9948 0.0156 -179.9306 -179.7563 0.2975 0.082 -179.801 -179.9716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2284999999998 AuxInfo=1/0/N:18,11,21,20,19,15,22,16,17,10,12,13,14,7,6,9,8,4,5,2,3,1/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NN2NNC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s7;s10;s6;s8s12;s1s10;s12;s13;s9s16;s11;s15s17;s14;s20;s1s21;s11;s11;s15;s6;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.358829 0.000000 6.772700 2.157298 0.000000 8.284721 6.157846 7.028872 0.000000 9.277577 4.773116 6.206198 2.164346 0.000000 4.263404 4.137978 2.580712 6.319382 6.339143 0.000000 2.910978 5.517602 3.884205 6.890483 7.279921 1.380729 0.000000 7.160923 1.215894 1.236237 5.986650 5.005170 2.925301 4.305807 0.000000 8.232967 4.985166 6.024542 1.220509 1.220190 5.672046 6.450998 4.916743 0.000000 2.768805 6.319777 4.409098 8.202931 8.546104 2.338491 1.312839 5.111976 7.749838 0.000000 4.136046 6.230494 4.113106 9.205940 9.244025 2.926430 2.530680 5.102687 8.597376 1.510857 0.000000 4.925271 3.624395 2.825525 4.965231 4.987558 1.378780 2.370851 2.544190 4.293303 3.577753 4.304588 0.000000 6.351593 2.300143 2.307071 4.730463 4.146893 2.438068 3.691922 1.452604 3.775882 4.775851 5.195733 1.436803 0.000000 1.743105 7.717033 5.855876 8.894235 9.522867 3.629270 2.330076 6.502632 8.612360 1.455324 2.546065 4.694764 6.016301 0.000000 4.585712 4.765168 4.253937 4.098540 4.721048 2.459979 2.793488 3.826699 3.751249 4.105446 5.185170 1.436274 2.465667 4.863953 0.000000 7.243538 2.685977 3.560289 3.556880 2.734100 3.721541 4.834950 2.443091 2.475538 6.021844 6.570160 2.464181 1.413570 7.155808 2.815746 0.000000 6.991974 4.071918 4.730960 2.301883 2.302482 4.204213 5.020211 3.726926 1.467928 6.308485 7.129819 2.825521 2.428992 7.231110 2.420801 1.386016 0.000000 5.052867 6.236541 4.156982 9.589845 9.494799 3.444432 3.288408 5.194064 8.923192 2.502561 1.525046 4.734163 5.453171 3.426880 5.701900 6.821410 7.476400 0.000000 5.741497 4.944410 5.013226 2.731382 3.586424 3.705785 4.161532 4.277776 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 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1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74104 1.22735 0.97768 1.00694 1.09693 0.83185 1.79796 1.79366 1.80565 0.20981 0.21085 0.20929 0.70852 0.64853 0.79796 0.45171 0.34832 0.79296 1.13259 0.85892 0.98280 0.90938 1.03085 1.26667 1.05389 0.22097 0.36062 0.34791 1.13254 0.85901 0.97182 0.91922 1.00509 1.27886 1.08306 0.20884 0.39799 0.39261 1.13259 0.85894 0.98158 0.90459 1.37879 0.92295 1.05026 0.43342 0.16694 0.35711 1.13259 0.85894 0.98178 0.90600 1.08192 1.21862 1.05064 0.25860 0.34066 0.35502 1.15916 0.83100 0.82875 0.76859 0.92911 1.01072 1.15061 0.10581 0.21061 0.44348 1.15978 0.83016 0.89098 0.76896 0.87814 1.12508 0.90093 -0.03704 0.23379 0.28932 1.15946 0.83055 0.89793 0.55835 0.96559 1.02869 0.99762 0.03568 0.18860 0.29351 1.15948 0.83053 0.90020 0.55425 1.01942 0.98159 0.98932 0.16117 0.07985 0.29478 1.17436 0.81396 0.76805 0.32016 0.88035 0.91783 0.77762 -0.03100 -0.07104 0.17965 1.17420 0.81424 0.72148 0.65370 0.93959 0.86131 0.89528 0.25789 0.09333 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0.000000 9.541720 4.803947 6.319306 2.286356 0.000000 4.343282 4.228342 2.595307 6.384849 6.407118 0.000000 2.972264 5.610399 3.882823 6.967444 7.372253 1.382383 0.000000 7.275619 1.286918 1.320195 6.062647 5.031999 2.943327 4.325686 0.000000 8.435004 5.029150 6.107540 1.294782 1.292786 5.687224 6.486142 4.921575 0.000000 2.842140 6.357331 4.324282 8.300513 8.632807 2.322702 1.334729 5.084950 7.792191 0.000000 4.257361 6.112437 3.868147 9.208332 9.196523 2.840968 2.534631 4.938299 8.525346 1.524747 0.000000 5.061967 3.702425 2.860146 5.037157 5.056530 1.377342 2.389685 2.544365 4.309890 3.587007 4.216779 0.000000 6.499979 2.375864 2.389098 4.792219 4.179451 2.463059 3.725342 1.459416 3.769685 4.785585 5.085060 1.446527 0.000000 1.817666 7.778887 5.776913 9.076685 9.690588 3.635304 2.363159 6.498357 8.737400 1.454072 2.573071 4.752643 6.068101 0.000000 4.746178 4.841575 4.289388 4.165104 4.809020 2.444883 2.802948 3.825641 3.775697 4.136887 5.138000 1.434018 2.466014 4.969662 0.000000 7.425411 2.736932 3.645560 3.632772 2.767418 3.749032 4.877623 2.446289 2.476515 6.048279 6.470061 2.488013 1.412479 7.240328 2.841852 0.000000 7.173690 4.135588 4.809553 2.369372 2.376085 4.213888 5.047564 3.733675 1.473369 6.340095 7.052144 2.836547 2.423147 7.336242 2.433774 1.398729 0.000000 5.057268 6.118474 3.924286 9.611636 9.454201 3.413623 3.342785 5.045181 8.866678 2.560469 1.554997 4.682627 5.366363 3.467791 5.687970 6.737755 7.419333 0.000000 5.933311 5.020379 5.081095 2.774334 3.663768 3.716180 4.194147 4.287501 2.502827 5.527943 6.490432 2.461025 2.829115 6.327736 1.391219 2.463466 1.425150 6.975618 0.000000 2.654225 8.898986 6.775593 10.474519 11.069963 4.890808 3.708527 7.639652 10.132410 2.578831 3.100104 6.089094 7.351269 1.399580 6.367875 8.574208 8.723660 3.846027 7.727294 0.000000 2.649437 10.145690 8.091852 11.078714 11.915513 6.011895 4.709503 8.868853 10.887097 3.791819 4.518988 7.084714 8.431940 2.378491 7.120338 9.563400 9.541779 5.197539 8.410677 1.436307 0.000000 1.789684 10.131055 8.251069 10.270673 11.331287 5.905454 4.527473 8.844461 10.221842 3.972690 5.075591 6.770358 8.189805 2.551379 6.533077 9.178796 8.962454 5.802797 7.719443 2.357758 1.388629 0.000000 4.467042 7.064991 4.808120 10.171333 10.208359 3.855038 3.374285 5.925101 9.520697 2.158011 1.102430 5.222941 6.109805 2.669031 6.070587 7.490305 8.050144 2.183988 7.437096 2.702323 4.119965 4.923266 0.000000 4.961986 5.347266 3.119173 8.895116 8.687947 2.612268 2.763863 4.232751 8.116593 2.171511 1.107952 3.896536 4.548556 3.411486 4.990790 5.943275 6.660196 2.192464 6.267570 4.045409 5.444881 5.930394 1.759838 0.000000 3.765821 5.806487 4.943390 4.842045 5.788070 2.650009 2.426053 4.701377 4.670449 3.703569 4.945585 2.164802 3.445080 4.258308 1.091396 3.932956 3.436410 5.595831 2.170729 5.648921 6.252482 5.553977 5.780306 4.990814 0.000000 5.090019 3.750337 1.751080 7.039422 6.748578 1.041779 2.157978 2.497647 6.199681 2.620265 2.528317 2.046192 2.584841 4.062305 3.352425 3.990763 4.747179 2.938342 4.505953 5.148704 6.410311 6.507794 3.563698 2.042656 3.678942 0.000000 8.484856 2.382015 3.956214 3.984413 2.448024 4.634626 5.851267 2.641051 2.700369 6.956653 7.221105 3.476986 2.175513 8.210410 3.934784 1.092936 2.173192 7.399581 3.456884 9.514683 10.557675 10.225349 8.237119 6.607815 5.025884 4.696056 0.000000 5.286979 5.334241 3.291232 8.831363 8.589158 2.953594 3.189336 4.288001 8.048383 2.849225 2.218643 4.043835 4.598915 3.939789 5.098039 5.919769 6.635275 1.104492 6.295113 4.589798 5.878885 6.279487 3.115337 2.575451 5.150190 2.462774 6.546792 0.000000 6.075308 6.277336 4.104002 10.395174 10.042589 4.207806 4.316271 5.343256 9.563196 3.509576 2.194511 5.441973 5.923707 4.398580 6.572591 7.306650 8.130834 1.103851 7.821273 4.579999 5.951198 6.703096 2.510935 2.513275 6.572474 3.523180 7.851888 1.782588 0.000000 4.810497 7.076189 4.938815 10.130930 10.143788 4.102647 3.730429 5.983751 9.479745 2.827984 2.203548 5.346120 6.164446 3.297122 6.168905 7.489900 8.045655 1.103960 7.472599 3.434502 4.649731 5.315646 2.545089 3.112466 5.923745 3.831125 8.208440 1.785186 1.790066 0.000000 6.103694 6.077909 6.160637 2.425964 3.981408 4.613705 4.858822 5.379293 2.697376 6.179910 7.286328 3.460509 3.921588 6.786776 2.172367 3.438804 2.175556 7.810322 1.093027 8.172316 8.692909 7.849737 8.186279 7.147075 2.532092 5.481182 4.340883 7.166396 8.713297 8.213835 0.000000 3.713189 8.950230 6.731781 11.149591 11.559088 5.208807 4.217639 7.736596 10.703345 2.926282 2.874833 6.510407 7.652777 2.197109 6.993170 8.955905 9.259342 3.505877 8.378330 1.092521 2.226252 3.382828 2.175795 3.814516 6.390689 5.251199 9.827929 4.435191 4.014175 3.104571 8.921724 0.000000 3.703329 11.115669 9.008310 12.166655 13.003420 7.035060 5.761722 9.848340 11.979020 4.765930 5.299525 8.146131 9.473807 3.405975 8.211190 10.629881 10.630618 5.892201 9.502788 2.234253 1.092212 2.187462 4.741151 6.236013 7.343693 7.366968 11.612733 6.664772 6.528289 5.261364 9.775957 2.632311 0.000000 2.505842 11.037292 9.232438 10.672293 11.906974 6.813097 5.431673 9.754752 10.745165 5.004143 6.156627 7.566526 9.005562 3.612284 7.165855 9.905599 9.563689 6.858068 8.252849 3.412969 2.236845 1.088972 6.006993 6.995763 6.128045 7.482769 10.973826 7.294309 7.769927 6.330194 8.249337 4.394278 2.668726 0.000000 0.4474585 0.1223042 0.0970511 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 10525 LenP2D= 33068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.26D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1418.33146974785 -1418.46795163576 -0.136481887901 -1415.01239825842 3.455553377334 -1418.63511759357 -3.622719335146 -1418.90837673518 -0.273259141618 -1418.91763104538 -0.009254310192 -1418.96249507856 -0.044864033181 -1418.97383208972 -0.011337011167 -1418.97622119715 -0.002389107424 -1418.97639128717 -0.000170090017 -1418.97650031862 -0.000109031453 -1418.97650784238 -0.000007523759 -1418.97673207023 -0.000224227853 -1418.97673144326 0.000000626967 -1418.97673382703 -0.000002383766 -1418.97673517009 -0.000001343059 -1418.97673665875 -0.000001488666 -1418.97673674369 -0.000000084935 -1418.97673674908 -0.000000005396 -1418.97673674977 -0.000000000685 -1418.97673674993 -0.000000000163 -1418.97673674995 -0.000000000015 -1418.97673674997 -0.000000000028 -1418.97673675 23 1.414940215791e+03 -6.999302429215e+03 2.330773827037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52426247e+00 -1.42699183e-01 -4.56246553e-02 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 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.039612007 0.031785752 0.011097165 0.087227124 -0.047438426 0.000240889 -0.084883352 -0.044472318 0.003373958 -0.000563753 0.098561667 -0.004233089 0.079069779 -0.058793560 0.000812838 -0.017075058 -0.007416176 0.001161619 0.014473707 0.010483545 -0.001345653 -0.002197568 0.070686710 -0.002822944 -0.061756408 -0.034149306 0.002829034 -0.011720002 -0.000878460 0.004761558 -0.002195213 -0.003880847 0.012136043 -0.001128639 -0.010354174 0.000849470 0.007000328 0.024104633 -0.001325078 0.012591018 -0.016222247 -0.000334328 -0.024076043 -0.006880669 0.000723594 0.010763589 -0.015834218 0.000448934 -0.019225571 0.004001144 0.000222469 -0.000799890 -0.009520890 -0.009854544 0.022070958 0.011497668 -0.001064216 -0.024863230 0.000458797 -0.001716149 -0.015523471 -0.022076050 -0.007001410 -0.009525400 0.010829785 -0.000131314 0.004246945 0.003301930 -0.003085438 0.001250763 0.001298862 -0.002017188 0.001657693 -0.004399939 0.000277677 0.009959882 0.012952654 0.000072704 -0.006496301 0.004460852 -0.000056829 0.004768512 0.000611438 -0.001969851 -0.000890065 -0.004112891 0.000692044 -0.002800824 0.002549288 -0.002004490 -0.000621715 -0.003424406 0.000175670 -0.001390006 -0.006957306 -0.001287874 -0.006663901 0.002343317 -0.000924024 -0.000295892 0.006883844 0.001298751 0.098561667 0.023799718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1419.01410253110 -1419.01414047077 -0.000037939668 -1419.01413884038 0.000001630386 -1419.01414070124 -0.000001860856 -1419.01414081254 -0.000000111308 -1419.01414088937 -0.000000076829 -1419.01414089458 -0.000000005211 -1419.01414089552 -0.000000000940 -1419.01414089563 -0.000000000110 -1419.01414089563 0.000000000009 -1419.01414090 10 1.413454083492e+03 -6.950166090110e+03 2.307239706897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.139029 -18.815346 -18.814443 -18.800467 -18.800104 -14.225871 -14.212325 -14.096482 -14.064784 -10.011160 -10.000678 -9.987863 -9.986376 -9.966136 -9.961581 -9.956121 -9.954614 -9.946793 -9.940977 -9.940165 -9.936694 -9.915643 -7.740180 -5.762062 -5.757234 -5.751871 -1.120415 -1.109175 -0.979422 -0.962374 -0.953933 -0.860202 -0.834308 -0.812651 -0.776360 -0.744179 -0.729088 -0.697020 -0.695532 -0.674698 -0.648943 -0.626623 -0.597714 -0.574182 -0.564473 -0.538863 -0.523577 -0.513068 -0.499650 -0.488188 -0.484170 -0.479818 -0.476815 -0.469975 -0.462213 -0.447431 -0.430206 -0.427205 -0.425241 -0.422677 -0.404010 -0.398148 -0.385429 -0.382656 -0.371482 -0.362345 -0.358342 -0.353223 -0.349468 -0.333655 -0.329048 -0.299829 -0.285663 -0.284395 -0.279720 -0.267152 -0.265520 -0.258111 -0.254163 -0.250293 -0.248495 -0.239295 -0.208970 -0.153873 -0.140429 -0.106859 -0.067769 -0.047462 -0.029084 -0.017142 0.010543 0.023241 0.030441 0.044448 0.065904 0.070301 0.080397 0.092579 0.094049 0.099321 0.107975 0.115641 0.123954 0.128331 0.134146 0.137675 0.141651 0.144657 0.148579 0.157128 0.159095 0.171712 0.173729 0.193111 0.194664 0.202747 0.215267 0.222831 0.227821 0.231895 0.237014 0.252868 0.255737 0.262086 0.266775 0.270331 0.278148 0.281641 0.287890 0.294497 0.297020 0.305703 0.311248 0.322025 0.333859 0.337332 0.341951 0.347180 0.351797 0.356575 0.362294 0.363161 0.370681 0.371646 0.377270 0.384046 0.389056 0.394825 0.404966 0.410624 0.428744 0.434473 0.440499 0.446015 0.455808 0.463961 0.467125 0.488952 0.490889 0.520310 0.525068 0.536567 0.542621 0.548646 0.555655 0.564377 0.568903 0.578687 0.581823 0.589174 0.595960 0.599308 0.614710 0.620965 0.629461 0.658789 0.666250 0.669688 0.671325 0.680757 0.682908 0.687324 0.723951 0.739672 0.792024 0.811913 0.818104 0.828247 0.842269 0.851288 0.870159 0.873822 0.886853 0.890637 0.926429 0.936282 0.955055 0.970823 0.986048 0.997608 1.011064 1.046913 1.052637 1.068608 1.076467 1.081177 1.097342 1.101154 1.105138 1.135678 1.170194 1.203946 1.232045 1.244357 1.287353 1.337875 1.339145 1.377938 1.405445 1.438514 1.453092 1.521623 1.560959 1.607967 1.741828 1.776821 5.070713 5.107752 5.230612 7.430364 22.211608 22.324829 22.437201 22.524034 22.538616 22.545598 22.565616 22.611800 22.617841 22.654955 22.670469 22.713109 22.729251 31.324564 31.352801 31.465794 31.531562 41.445201 41.448776 41.539661 41.565458 191.691449 121.095938 29.116908 29.116678 29.116854 29.116869 22.047073 22.046813 22.043740 22.045745 15.955352 15.953984 15.955016 15.954019 15.953703 15.952893 15.954160 15.955397 15.953946 15.954932 15.956849 15.956007 15.957662 18.392617 17.454703 17.460800 17.470554 2.473008 2.489481 2.078657 2.722845 2.813333 1.737477 1.688929 1.814999 1.946575 1.714794 1.628749 1.934317 1.747275 2.054731 1.957347 1.611151 1.469978 1.727459 1.819603 1.740827 1.838576 1.738334 2.098342 1.547108 1.634524 1.882190 2.060865 1.706224 1.324165 2.378380 1.457563 1.461200 1.462316 1.609566 1.562618 1.354174 1.252175 1.405430 1.380620 1.466258 1.216245 1.289523 1.291148 1.407742 1.647981 1.395585 2.234705 1.982332 1.799302 2.395722 2.320768 2.384573 1.420836 1.593000 2.364142 2.584524 1.667540 2.433719 2.343228 1.845105 1.756994 1.968232 1.802894 2.069482 1.507645 2.261568 2.872044 1.723819 3.142467 1.951134 1.695062 1.312031 2.551800 1.208901 1.272960 1.554289 1.464919 1.542759 2.013824 2.123936 1.372892 1.954547 1.572339 1.351635 2.026212 1.710928 1.740278 2.091214 1.787038 1.868219 1.585112 1.308166 1.923336 1.592031 1.365118 1.672338 2.080040 1.511739 1.571926 1.343558 1.596327 1.420660 1.703441 1.627055 1.478100 1.502693 1.963058 1.913443 1.710508 1.699383 2.094253 1.662769 1.834601 2.046639 2.071806 1.988556 2.180108 1.715421 1.998842 2.146412 1.814806 1.956613 2.048528 2.526254 2.291184 2.636961 1.819554 1.930249 2.499232 1.772200 2.383592 1.778075 2.395996 2.276684 2.517681 2.525859 2.573044 2.195838 2.439528 2.631604 2.525713 2.729757 2.349409 2.579201 2.363380 2.714000 2.216184 2.364195 2.349355 2.362429 2.435161 2.372016 2.455552 2.411889 2.397118 2.358556 2.348036 2.295135 2.371203 2.415512 2.545693 2.512182 2.621467 2.769923 2.786477 2.839400 2.532951 2.790158 2.743434 2.969508 2.877327 2.847873 2.869234 2.893040 2.829281 2.908850 2.656994 2.801264 2.741094 2.873755 2.689552 2.849042 2.842636 2.605783 2.931007 2.807663 2.687789 2.844340 2.744840 3.928435 2.942542 3.796302 3.209430 3.581815 3.522235 4.232575 4.591413 4.814859 5.311680 5.360524 13.837684 13.888771 13.872039 29.794620 57.414171 57.409870 57.406988 57.413339 57.406891 57.404292 57.404743 57.395774 57.383077 57.393635 57.399657 57.387272 57.384000 80.066193 80.066977 80.090826 80.045542 105.850685 105.851305 105.838414 105.837256 495.296228 1.413454083492D+03 PT6009S Thu Mar 1 00:42:02 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.342969 -0.164616 -0.249037 -0.187158 -0.184758 -0.437839 -0.040096 0.044007 0.029428 0.270048 -0.521389 0.315861 0.199990 -0.270507 -0.276531 -0.519396 0.415707 -0.674272 -0.367109 -0.306798 -0.154770 -0.537374 0.249349 0.234654 0.298691 0.377283 0.326968 0.227806 0.238934 0.236259 0.289830 0.260353 0.253340 0.280174 0.00000 -14.22587 -14.21232 -14.09648 -14.06478 -10.01116 -10.00068 -9.98786 -9.98638 -9.96614 -9.96158 -9.95612 -9.95461 -9.94679 -9.94098 -9.94016 -9.93669 -9.91564 -7.74018 -5.76206 -5.75723 -5.75187 -1.12041 -1.10918 -0.97942 -0.96237 -0.95393 -0.86020 -0.83431 -0.81265 -0.77636 -0.74418 -0.72909 -0.69702 -0.69553 -0.67470 -0.64894 -0.62662 -0.59771 -0.57418 -0.56447 -0.53886 -0.52358 -0.51307 -0.49965 -0.48819 -0.48417 -0.47982 -0.47682 -0.46997 -0.46221 -0.44743 -0.43021 -0.42720 -0.42524 -0.42268 -0.40401 -0.39815 -0.38543 -0.38266 -0.37148 -0.36234 -0.35834 -0.35322 -0.34947 -0.33366 -0.32905 -0.29983 -0.28566 -0.28439 -0.27972 -0.26715 -0.26552 -0.25811 -0.25416 -0.25029 -0.24849 -0.23929 -0.20897 -0.15387 -0.14043 -0.10686 -0.06777 -0.04746 -0.02908 -0.01714 0.01054 0.02324 0.03044 0.04445 0.06590 0.07030 0.08040 0.09258 0.09405 0.09932 0.10797 0.11564 0.12395 0.12833 0.13415 0.13768 0.14165 0.14466 0.14858 0.15713 0.15910 0.17171 0.17373 0.19311 0.19466 0.20275 0.21527 0.22283 0.22782 0.23189 0.23701 0.25287 0.25574 0.26209 0.26677 0.27033 0.27815 0.28164 0.28789 0.29450 0.29702 0.30570 0.31125 0.32202 0.33386 0.33733 0.34195 0.34718 0.35180 0.35657 0.36229 0.36316 0.37068 0.37165 0.37727 0.38405 0.38906 0.39482 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1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74108 1.22728 0.97860 1.00648 1.10052 0.85651 1.79559 1.79289 1.80622 0.21041 0.21118 0.20953 0.67396 0.63526 0.79970 0.44029 0.38760 0.83118 1.13276 0.85881 0.99255 0.93356 1.01111 1.22383 1.05048 0.25125 0.36709 0.36624 1.13271 0.85890 0.98044 0.94447 0.93832 1.27233 1.08927 0.21146 0.42809 0.41839 1.13276 0.85882 0.99123 0.92917 1.37167 0.86919 1.04420 0.45400 0.18509 0.37547 1.13276 0.85882 0.99156 0.92975 1.06521 1.17423 1.04564 0.28882 0.34731 0.37281 1.15917 0.83098 0.83110 0.76508 0.93387 1.02395 1.13326 0.10166 0.20730 0.43768 1.15985 0.83010 0.89419 0.79473 0.86899 1.10672 0.90390 -0.02263 0.23399 0.29261 1.15964 0.83050 0.88997 0.65314 0.93594 0.99696 0.97916 0.04493 0.17320 0.31401 1.15965 0.83048 0.89318 0.64571 0.99213 0.95251 0.96756 0.15491 0.07331 0.31479 1.17441 0.81397 0.76917 0.34040 0.87590 0.91074 0.76865 -0.04116 -0.09366 0.18059 1.17422 0.81423 0.72143 0.66456 0.94518 0.84979 0.89112 0.23807 0.09696 0.11922 1.17437 0.81399 0.77068 0.31399 0.85234 0.93922 0.78530 -0.04700 -0.08236 0.17726 1.17427 0.81398 0.75553 0.36636 0.93946 0.76972 0.89337 -0.14316 -0.06906 0.24073 1.17441 0.81386 0.73891 0.72167 0.93286 0.81406 0.83783 -0.01409 -0.06595 0.30479 1.17432 0.81409 0.75148 0.55761 0.96091 0.89648 0.77670 0.07994 0.04500 0.23344 1.17436 0.81397 0.75574 0.61382 0.95423 0.94204 0.72540 0.16263 0.16871 0.18650 1.17434 0.81401 0.76388 0.36322 0.80739 0.92224 0.86177 -0.11314 -0.27051 0.23032 1.17425 0.81440 0.72500 0.69057 0.93286 0.91514 0.85545 0.22397 0.20564 0.11921 1.17441 0.81400 0.75779 0.57727 0.91166 0.97173 0.72257 0.08513 0.14517 0.20888 1.17438 0.81408 0.75258 0.54449 0.89553 0.93908 0.77797 0.01231 0.13515 0.23592 1.17441 0.81420 0.75831 0.45926 0.94283 0.88350 0.78605 0.13201 -0.04960 0.23802 1.17446 0.81415 0.76004 0.64351 0.81975 0.96898 0.79797 0.05088 0.18156 0.29717 0.51391 0.24892 0.51161 0.25297 0.50650 0.19258 0.46315 0.16918 0.49628 0.16797 0.51016 0.26197 0.50939 0.25374 0.50933 0.25828 0.50495 0.20176 0.51188 0.23906 0.51029 0.23809 0.50644 0.22246 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 S O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.295727 -0.187687 -0.274383 -0.211601 -0.206925 -0.424048 -0.062448 0.022549 0.015780 0.300991 -0.514795 0.302213 0.258785 -0.258350 -0.289981 -0.497411 0.446483 -0.656484 -0.368614 -0.281485 -0.138969 -0.508458 0.237166 0.235411 0.300922 0.367671 0.335758 0.227869 0.236866 0.232385 0.293289 0.249058 0.251618 0.271097 0.00000 -3.96433353e+00 7.27777659e-02 -8.60073037e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.0763 0.1850 -0.0022 10.0780 -146.2969 -142.9953 -136.0236 -2.9261 0.5130 0.2312 -4.5250 -1.2233 5.7483 -2.9261 0.5130 0.2312 -308.3278 22.5509 10.5471 -71.9327 -50.2437 9.1139 58.8289 -20.6686 1.6615 4.1468 -10691.9214 -2948.1897 -226.9815 -386.0842 1.0514 101.1369 -34.2003 -4.8702 -40.9177 -2242.2385 -1825.5201 -509.2206 -13.6226 6.0122 90.5978 0 -1419.0141409 7.259E-9 3.29E-5 -3.3642254,-0.9095135,4.2737389,-2.1754481,0.381388,0.1718698 C01 [X(C13H12N4O4S1)] -3.9643335 0.0727778 -0.0008601 @ -0.000034559 -0.000039792 -0.000006102 -0.000085695 -0.000009539 0.000025042 -0.000004570 -0.000102359 0.000014521 0.000044176 -0.000026210 -0.000004970 0.000002664 0.000048494 -0.000004530 0.000058118 0.000021880 0.000023984 -0.000035575 0.000006449 -0.000025656 0.000086966 0.000017422 -0.000060835 0.000008264 0.000001176 0.000003953 -0.000026723 -0.000001311 -0.000009199 0.000002146 -0.000006861 0.000009100 0.000005731 -0.000035159 0.000001898 -0.000048958 0.000110164 0.000010634 -0.000020870 -0.000015775 0.000029920 0.000022163 0.000004427 0.000000386 0.000082846 -0.000030233 0.000003386 -0.000127677 -0.000013016 0.000000686 -0.000019794 -0.000006072 -0.000052086 0.000043753 -0.000002674 -0.000004889 -0.000000957 0.000044575 -0.000002442 0.000076022 0.000003598 -0.000019331 -0.000049058 -0.000010838 0.000005659 -0.000012187 0.000019190 0.000011105 0.000016302 0.000016723 -0.000003297 -0.000007259 0.000012414 -0.000002454 -0.000008370 -0.000016673 0.000018953 -0.000003343 0.000010295 -0.000001377 -0.000023984 -0.000004448 0.000017671 0.000003524 0.000020252 0.000002184 0.000025674 -0.000016763 0.000011495 -0.000010649 -0.000008005 -0.000002544 0.000016086 0.000017244 0.000002643 0.000018285 0.000016311 0.000000168 0.000007506 -0.000024886 0.000006324 308.2284999999998 AuxInfo=1/0/N:18,11,21,20,19,15,22,16,17,10,12,13,14,7,6,9,8,4,5,2,3,1/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NN2NNC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s7;s10;s6;s8s12;s1s10;s12;s13;s9s16;s11;s15s17;s14;s20;s1s21;s11;s11;s15;s6;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000268888 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H12N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2284999999998 0 1 AuxInfo=1/0/N:18,11,21,20,19,15,22,16,17,10,12,13,14,7,6,9,8,4,5,2,3,1/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NN2NNC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s7;s10;s6;s8s12;s1s10;s12;s13;s9s16;s11;s15s17;s14;s20;s1s21;s11;s11;s15;s6;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19341.inp" -scrdir="/scratch/" chk=000268888-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 000268888 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000149 0.000043 0.022063 0.007733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.894294e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1810.4581750714 252 588 252 83 83 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 34 34 34 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 0 308.2284999999998 AuxInfo=1/0/N:18,11,21,20,19,15,22,16,17,10,12,13,14,7,6,9,8,4,5,2,3,1/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NN2NNC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s7;s10;s6;s8s12;s1s10;s12;s13;s9s16;s11;s15s17;s14;s20;s1s21;s11;s11;s15;s6;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.553242 0.000000 6.835783 2.279245 0.000000 8.515010 6.279985 7.176479 0.000000 9.541721 4.803947 6.319306 2.286355 0.000000 4.343282 4.228342 2.595307 6.384848 6.407118 0.000000 2.972264 5.610399 3.882824 6.967445 7.372253 1.382383 0.000000 7.275620 1.286918 1.320195 6.062647 5.031999 2.943327 4.325686 0.000000 8.435005 5.029150 6.107541 1.294782 1.292786 5.687224 6.486142 4.921575 0.000000 2.842141 6.357331 4.324283 8.300514 8.632808 2.322703 1.334730 5.084951 7.792192 0.000000 4.257362 6.112437 3.868147 9.208332 9.196523 2.840969 2.534631 4.938299 8.525346 1.524747 0.000000 5.061967 3.702425 2.860147 5.037157 5.056530 1.377342 2.389685 2.544365 4.309890 3.587008 4.216778 0.000000 6.499979 2.375864 2.389098 4.792219 4.179451 2.463058 3.725342 1.459417 3.769686 4.785585 5.085059 1.446527 0.000000 1.817667 7.778887 5.776913 9.076685 9.690588 3.635305 2.363159 6.498357 8.737401 1.454072 2.573071 4.752643 6.068101 0.000000 4.746179 4.841575 4.289389 4.165104 4.809020 2.444883 2.802948 3.825641 3.775696 4.136888 5.138000 1.434019 2.466013 4.969662 0.000000 7.425412 2.736932 3.645561 3.632771 2.767418 3.749032 4.877624 2.446289 2.476515 6.048280 6.470061 2.488013 1.412480 7.240328 2.841852 0.000000 7.173691 4.135588 4.809553 2.369372 2.376084 4.213887 5.047565 3.733675 1.473369 6.340095 7.052144 2.836547 2.423147 7.336242 2.433774 1.398729 0.000000 5.057267 6.118474 3.924286 9.611636 9.454201 3.413624 3.342785 5.045181 8.866678 2.560468 1.554996 4.682627 5.366363 3.467790 5.687971 6.737755 7.419334 0.000000 5.933311 5.020379 5.081096 2.774334 3.663768 3.716179 4.194147 4.287501 2.502828 5.527943 6.490432 2.461025 2.829115 6.327736 1.391218 2.463466 1.425151 6.975618 0.000000 2.654224 8.898986 6.775593 10.474519 11.069963 4.890808 3.708527 7.639652 10.132410 2.578831 3.100104 6.089094 7.351269 1.399580 6.367875 8.574208 8.723660 3.846027 7.727294 0.000000 2.649436 10.145690 8.091852 11.078714 11.915512 6.011895 4.709503 8.868853 10.887097 3.791819 4.518988 7.084714 8.431939 2.378490 7.120338 9.563399 9.541779 5.197538 8.410676 1.436306 0.000000 1.789683 10.131055 8.251069 10.270673 11.331286 5.905453 4.527473 8.844460 10.221842 3.972690 5.075591 6.770358 8.189804 2.551379 6.533077 9.178795 8.962454 5.802796 7.719443 2.357757 1.388629 0.000000 4.467042 7.064991 4.808120 10.171332 10.208358 3.855038 3.374285 5.925101 9.520697 2.158010 1.102430 5.222941 6.109805 2.669030 6.070587 7.490305 8.050144 2.183987 7.437096 2.702323 4.119965 4.923266 0.000000 4.961986 5.347267 3.119173 8.895117 8.687947 2.612268 2.763863 4.232751 8.116594 2.171510 1.107951 3.896537 4.548556 3.411486 4.990791 5.943275 6.660197 2.192463 6.267570 4.045409 5.444881 5.930393 1.759837 0.000000 3.765822 5.806486 4.943390 4.842045 5.788070 2.650008 2.426053 4.701377 4.670449 3.703570 4.945585 2.164801 3.445079 4.258308 1.091396 3.932955 3.436410 5.595831 2.170728 5.648921 6.252482 5.553977 5.780306 4.990814 0.000000 5.090019 3.750337 1.751080 7.039422 6.748578 1.041780 2.157978 2.497647 6.199681 2.620265 2.528316 2.046193 2.584841 4.062305 3.352426 3.990763 4.747179 2.938342 4.505953 5.148704 6.410311 6.507794 3.563698 2.042656 3.678941 0.000000 8.484857 2.382014 3.956214 3.984413 2.448024 4.634626 5.851267 2.641051 2.700369 6.956653 7.221105 3.476986 2.175514 8.210411 3.934784 1.092936 2.173192 7.399581 3.456885 9.514684 10.557675 10.225349 8.237119 6.607815 5.025883 4.696057 0.000000 5.286979 5.334242 3.291232 8.831363 8.589158 2.953595 3.189336 4.288002 8.048383 2.849225 2.218642 4.043836 4.598915 3.939788 5.098040 5.919769 6.635276 1.104492 6.295113 4.589798 5.878884 6.279486 3.115337 2.575450 5.150190 2.462774 6.546792 0.000000 6.075308 6.277337 4.104001 10.395174 10.042589 4.207806 4.316271 5.343256 9.563196 3.509575 2.194511 5.441973 5.923706 4.398580 6.572592 7.306650 8.130835 1.103851 7.821273 4.580000 5.951198 6.703096 2.510934 2.513275 6.572473 3.523180 7.851888 1.782588 0.000000 4.810497 7.076189 4.938815 10.130930 10.143787 4.102647 3.730429 5.983750 9.479745 2.827984 2.203548 5.346119 6.164446 3.297121 6.168906 7.489900 8.045656 1.103959 7.472599 3.434502 4.649731 5.315646 2.545088 3.112465 5.923744 3.831124 8.208439 1.785185 1.790066 0.000000 6.103695 6.077908 6.160637 2.425964 3.981408 4.613704 4.858822 5.379293 2.697376 6.179911 7.286328 3.460509 3.921587 6.786776 2.172367 3.438803 2.175556 7.810322 1.093027 8.172317 8.692909 7.849737 8.186278 7.147075 2.532092 5.481182 4.340882 7.166396 8.713297 8.213835 0.000000 3.713190 8.950231 6.731782 11.149592 11.559088 5.208808 4.217639 7.736596 10.703346 2.926282 2.874834 6.510408 7.652777 2.197109 6.993171 8.955906 9.259343 3.505877 8.378330 1.092522 2.226252 3.382828 2.175796 3.814516 6.390689 5.251199 9.827930 4.435191 4.014175 3.104571 8.921725 0.000000 3.703328 11.115669 9.008310 12.166655 13.003420 7.035060 5.761722 9.848340 11.979020 4.765929 5.299525 8.146131 9.473806 3.405975 8.211190 10.629881 10.630618 5.892200 9.502787 2.234253 1.092212 2.187462 4.741151 6.236013 7.343693 7.366968 11.612733 6.664772 6.528289 5.261365 9.775957 2.632310 0.000000 2.505842 11.037291 9.232438 10.672293 11.906974 6.813097 5.431672 9.754752 10.745165 5.004142 6.156627 7.566526 9.005561 3.612283 7.165855 9.905599 9.563690 6.858067 8.252848 3.412968 2.236845 1.088972 6.006993 6.995762 6.128045 7.482769 10.973826 7.294308 7.769927 6.330194 8.249337 4.394277 2.668726 0.000000 C13H12N4O4S 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 0 308.2284999999998 AuxInfo=1/0/N:18,11,21,20,19,15,22,16,17,10,12,13,14,7,6,9,8,4,5,2,3,1/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NN2NNC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s7;s10;s6;s8s12;s1s10;s12;s13;s9s16;s11;s15s17;s14;s20;s1s21;s11;s11;s15;s6;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4474585 0.1223042 0.0970511 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= 12880 NPrTT= 66200 LenC2= 10525 LenP2D= 33068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.26D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1418.33628136566 -1418.47942584464 -0.143144478987 -1413.05019927602 5.429226568624 -1418.51954781350 -5.469348537482 -1418.89445172921 -0.374903915706 -1418.52014347413 0.374308255081 -1418.87172071728 -0.351577243155 -1418.88971908332 -0.017998366038 -1418.98964541916 -0.099926335839 -1419.00543090203 -0.015785482872 -1419.01236619933 -0.006935297300 -1419.01342580099 -0.001059601659 -1419.01378703725 -0.000361236258 -1419.01381306878 -0.000026031532 -1419.01411726931 -0.000304200529 -1419.01411536724 0.000001902065 -1419.01411045266 0.000004914583 -1419.01411967362 -0.000009220957 -1419.01412127115 -0.000001597537 -1419.01412131496 -0.000000043804 -1419.01412131614 -0.000000001181 -1419.01412131745 -0.000000001315 -1419.01412131756 -0.000000000105 -1419.01412131754 0.000000000016 -1419.01412132 24 1.413454143478e+03 -6.950166259233e+03 2.307239819365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212566 IEndB= 212566 NGot= 402653184 MDV= 402521015 LenX= 402521015 LenY= 402457070 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.38D+03 4.36D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.45D+03 9.40D+00. 102 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 3.88D+00 1.65D-01. 102 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.43D-03 5.86D-03. 93 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 9.71D-07 9.25D-05. 26 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.09D-10 1.52D-06. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.66D-14 2.32D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.00D-09 XBig12= 8.77D-17 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 530 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 513.384 9.297 261.204 3.090 -6.706 85.534 1232.578 58.235 681.496 13.121 -30.822 131.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3701.200S Thu Mar 1 00:57:40 2018 -88.13902 -18.81535 -18.81445 -18.80047 -18.80010 -14.22588 -14.21232 -14.09648 -14.06478 -10.01116 -10.00068 -9.98786 -9.98638 -9.96614 -9.96158 -9.95613 -9.95461 -9.94680 -9.94098 -9.94016 -9.93669 -9.91564 -7.74017 -5.76205 -5.75722 -5.75186 -1.12042 -1.10917 -0.97942 -0.96237 -0.95393 -0.86020 -0.83431 -0.81265 -0.77636 -0.74418 -0.72909 -0.69702 -0.69553 -0.67470 -0.64894 -0.62662 -0.59771 -0.57418 -0.56447 -0.53886 -0.52358 -0.51307 -0.49965 -0.48819 -0.48417 -0.47982 -0.47682 -0.46997 -0.46221 -0.44743 -0.43021 -0.42721 -0.42524 -0.42268 -0.40401 -0.39815 -0.38543 -0.38265 -0.37148 -0.36235 -0.35834 -0.35322 -0.34947 -0.33365 -0.32905 -0.29983 -0.28567 -0.28440 -0.27972 -0.26715 -0.26552 -0.25811 -0.25416 -0.25029 -0.24850 -0.23929 -0.20897 -0.15387 -0.14043 -0.10686 -0.06777 -0.04746 -0.02908 -0.01713 0.01054 0.02324 0.03044 0.04445 0.06590 0.07030 0.08039 0.09258 0.09405 0.09932 0.10798 0.11564 0.12396 0.12833 0.13414 0.13767 0.14165 0.14466 0.14858 0.15712 0.15909 0.17171 0.17373 0.19311 0.19466 0.20274 0.21527 0.22283 0.22782 0.23189 0.23701 0.25286 0.25573 0.26208 0.26678 0.27033 0.27815 0.28164 0.28790 0.29449 0.29700 0.30571 0.31124 0.32202 0.33387 0.33733 0.34194 0.34718 0.35179 0.35657 0.36225 0.36316 0.37069 0.37164 0.37725 0.38404 0.38905 0.39481 0.40496 0.41063 0.42875 0.43447 0.44050 0.44603 0.45582 0.46396 0.46711 0.48895 0.49088 0.52031 0.52507 0.53657 0.54262 0.54865 0.55566 0.56439 0.56891 0.57870 0.58184 0.58918 0.59596 0.59932 0.61469 0.62098 0.62947 0.65879 0.66625 0.66969 0.67133 0.68076 0.68292 0.68732 0.72395 0.73968 0.79204 0.81191 0.81812 0.82826 0.84227 0.85127 0.87016 0.87383 0.88686 0.89064 0.92643 0.93628 0.95508 0.97082 0.98602 0.99761 1.01107 1.04691 1.05263 1.06860 1.07647 1.08118 1.09733 1.10116 1.10517 1.13568 1.17018 1.20394 1.23206 1.24436 1.28736 1.33787 1.33914 1.37794 1.40545 1.43852 1.45308 1.52162 1.56095 1.60797 1.74182 1.77682 5.07072 5.10777 5.23065 7.43037 22.21160 22.32483 22.43721 22.52403 22.53862 22.54560 22.56562 22.61180 22.61784 22.65496 22.67047 22.71311 22.72925 31.32456 31.35280 31.46580 31.53156 41.44520 41.44878 41.53966 41.56546 191.69146 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 S O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.295878 -0.187679 -0.274370 -0.211597 -0.206936 -0.424060 -0.062497 0.022538 0.015780 0.301091 -0.514841 0.302229 0.258734 -0.258449 -0.290008 -0.497396 0.446569 -0.656473 -0.368710 -0.281508 -0.138946 -0.508448 0.237160 0.235402 0.300923 0.367678 0.335767 0.227855 0.236867 0.232383 0.293313 0.249060 0.251606 0.271083 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O N N N N C C C C C C C C C C C C C 0.295878 -0.187679 -0.274370 -0.211597 -0.206936 -0.056381 -0.062497 0.022538 0.015780 0.301091 -0.042279 0.302229 0.258734 -0.258449 0.010916 -0.161629 0.446569 0.040633 -0.075397 -0.032448 0.112660 -0.237365 0.00000 -3.96400486e+00 8.34291535e-02 -6.00471569e-03 5.13384427e+02 9.29701845e+00 2.61203691e+02 3.08952872e+00 -6.70555378e+00 8.55337484e+01 -5.3564 -0.0012 0.0007 0.0018 3.7399 4.4096 23.2190 37.5503 42.4267 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1538 37.5378 42.4015 53.1785 61.2576 66.0395 80.3757 102.5452 126.9107 156.0681 162.6714 176.1645 190.5957 214.5659 248.3941 295.1936 301.2292 328.5731 357.2557 368.4344 372.5765 410.8276 443.1605 461.0238 479.5915 506.8022 514.5765 563.8340 596.8364 603.1493 633.8818 649.2168 668.9402 671.4117 684.0527 705.0735 711.9539 714.0824 721.8857 752.7139 793.4401 814.6574 831.4157 842.6200 855.1796 862.6980 878.1383 901.7875 915.6979 963.7517 1000.6550 1010.9929 1042.9464 1054.7842 1058.3192 1076.0589 1097.4266 1101.4658 1102.0091 1138.4155 1164.1204 1208.9555 1221.0143 1232.8801 1239.2537 1291.9007 1300.8793 1316.8999 1336.1828 1349.0008 1362.8176 1389.7816 1401.6076 1449.2732 1462.7093 1471.8289 1475.7817 1484.1953 1503.2756 1512.7156 1526.3137 1548.7903 1583.1604 1621.1973 2993.1620 2993.8075 3064.4260 3093.9344 3096.3524 3173.6664 3180.3560 3189.2702 3191.3512 3200.3994 3205.1369 3235.1893 6.2350 6.7591 7.4270 5.9163 9.8840 3.0635 9.5691 5.7527 9.2214 7.4501 5.7507 5.2431 1.1979 4.8395 4.2676 6.6652 6.3985 4.5597 5.7412 8.8994 4.8721 6.8899 4.2961 8.1759 5.6193 8.7901 3.6649 3.2427 4.9431 6.3769 7.9708 7.9263 7.7026 5.7559 5.7795 7.9200 1.3883 2.4717 4.9611 12.6098 1.5380 4.0214 1.3537 1.2766 3.1557 1.3834 4.2290 4.1804 1.3710 1.4046 2.9929 1.3162 2.5659 1.9512 1.8687 1.5461 3.3767 1.8714 1.4941 1.3431 9.4501 4.3024 1.7628 1.7691 1.2704 1.6889 1.9021 2.5857 3.0182 4.0072 6.8186 3.7957 1.2709 5.9202 5.4754 2.0053 1.0818 1.1849 2.3305 2.1018 3.1922 5.6575 4.0139 7.3353 1.0371 1.0656 1.0944 1.0995 1.1013 1.0899 1.0894 1.0919 1.0969 1.0963 1.0791 1.1004 0.0020 0.0056 0.0079 0.0099 0.0219 0.0079 0.0364 0.0356 0.0875 0.1069 0.0897 0.0959 0.0256 0.1313 0.1551 0.3422 0.3421 0.2900 0.4317 0.7118 0.3985 0.6851 0.4971 1.0238 0.7615 1.3302 0.5718 0.6074 1.0374 1.3668 1.8870 1.9683 2.0308 1.5288 1.5934 2.3198 0.4146 0.7426 1.5232 4.2094 0.5705 1.5724 0.5513 0.5340 1.3598 0.6066 1.9214 2.0030 0.6773 0.7687 1.7657 0.7926 1.6444 1.2790 1.2332 1.0547 2.3960 1.3377 1.0691 1.0256 7.5454 3.7049 1.5484 1.5843 1.1495 1.6608 1.8965 2.6420 3.1749 4.2966 7.4615 4.3196 1.4710 7.3263 6.9021 2.5594 1.3881 1.5379 3.1029 2.8337 4.3816 7.9957 5.9275 11.3590 5.4743 5.6272 6.0554 6.2014 6.2211 6.4676 6.4923 6.5438 6.5820 6.6156 6.5315 6.7861 1.1250 0.2701 0.2175 0.0992 0.3516 0.1100 1.0823 3.8816 1.4900 1.7874 2.6549 0.9481 0.1167 2.0058 1.7221 0.6737 1.3591 0.6747 2.5680 0.2838 6.2282 5.7039 2.0537 11.8883 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