Gaussian 09 GINC-KIMIK2068 CBGUSER 000289136 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.24289999999985 0 1 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,4,6,7,8,9,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s5;s2s6;s1s7;s4;s6;s8;s7;s9;s11;s12s15;s13;s14s17;s4;s2;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18310.inp" -scrdir="/scratch/" chk=000289136.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 000289136 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 14 12 12 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 31.9720718 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 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 0 2 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 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 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 4 9 5 8 20 4 5 6 10 19 7 8 11 9 13 12 14 21 22 23 15 24 16 25 17 26 18 27 16 28 29 18 30 31 1.8415 1.755 1.4132 1.4048 1.0008 1.4785 1.3961 1.4398 1.5182 1.1208 1.4566 1.4371 1.4083 1.407 1.4056 1.41 1.3967 1.0972 1.0991 1.0989 1.3837 1.0874 1.3831 1.0845 1.3964 1.0875 1.3975 1.0912 1.4206 1.0883 1.0895 1.4 1.089 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 4 5 5 8 4 4 5 1 1 1 3 3 10 2 2 3 3 3 8 5 5 9 2 2 6 1 1 7 4 4 4 21 21 22 6 6 15 8 8 16 7 7 17 9 9 18 11 11 16 12 12 15 13 13 18 14 14 17 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 9 8 20 20 5 6 6 3 10 19 10 19 19 3 7 7 8 11 11 9 13 13 6 12 12 7 14 14 21 22 23 22 23 23 15 24 24 16 25 25 17 26 26 18 27 27 16 28 28 15 29 29 18 30 30 17 31 31 105.6632 108.3042 125.5637 126.0233 125.3463 126.927 107.7197 108.4374 109.2906 104.4891 112.8492 110.8308 110.5739 109.1288 124.1858 126.6717 106.9532 134.0104 119.0364 118.3853 122.854 118.7606 107.8922 130.1275 121.9794 121.6779 117.0602 121.2233 112.0747 110.8624 112.0504 107.6737 107.2677 106.6331 118.76 119.832 121.408 117.1539 120.991 121.8551 120.171 120.3227 119.5045 119.3176 120.634 120.048 121.4433 120.094 118.4627 121.6269 119.8796 118.4935 120.3575 119.8177 119.8247 120.1525 119.8637 119.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 9 9 9 4 4 8 8 20 20 5 5 20 20 5 5 5 6 6 6 4 4 6 6 4 4 5 5 1 1 1 3 3 3 19 19 19 2 2 3 3 3 3 11 11 3 3 8 8 5 5 13 13 5 5 9 9 2 2 6 6 1 1 7 7 6 6 24 24 8 8 25 25 7 7 26 26 9 9 27 27 11 11 28 28 13 13 30 30 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 4 4 4 9 9 5 5 5 5 8 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 3 10 19 7 14 3 7 3 7 6 12 6 12 1 10 19 1 10 19 2 7 2 7 8 11 8 11 21 22 23 21 22 23 21 22 23 9 13 9 13 2 12 2 12 15 24 15 24 1 14 1 14 17 26 17 26 16 25 16 25 18 27 18 27 16 28 16 28 15 29 15 29 18 30 18 30 17 31 17 31 12 29 12 29 14 31 14 31 -39.031 84.3602 -157.2806 27.1526 -155.0822 0.2004 -178.5302 176.5886 -2.142 -0.4055 179.9448 -176.7727 3.5776 31.1665 -90.0561 145.3099 -149.918 88.8594 -35.7746 179.1753 -2.1339 0.0854 178.7761 -179.4018 0.5805 -0.3304 179.6519 57.3679 177.7095 -63.2866 178.105 -61.5535 57.4504 -57.1209 63.2207 -177.7755 162.0136 -18.0908 -16.4911 163.4045 0.4529 -179.8629 -179.5326 0.1517 179.8971 -0.0638 -0.1223 179.9169 -1.0245 -178.6972 179.0755 1.4028 178.7653 -1.7187 -1.3395 178.1765 179.5287 -0.5089 -0.0783 179.8841 -178.2112 2.0024 -0.4352 179.7784 0.028 -179.9226 179.9883 0.0376 -0.0202 179.9488 -179.9823 -0.0133 0.329 -179.7779 -179.1909 0.7022 -0.6067 179.8081 179.1809 -0.4042 0.0463 -179.9231 179.9977 0.0283 0.6613 -179.754 -179.2318 0.3528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8704 LenP2D= 28644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.46D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.00590 0.01277 0.01444 0.01594 0.01659 0.01742 0.01753 0.01785 0.01820 0.01914 0.01976 0.02031 0.02076 0.02090 0.02098 0.02111 0.02120 0.02124 0.02128 0.02150 0.02158 0.02195 0.03381 0.04754 0.05666 0.05788 0.06521 0.08148 0.14610 0.15740 0.15849 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16034 0.16073 0.16536 0.18956 0.19341 0.22009 0.22062 0.22635 0.23016 0.23614 0.24055 0.24514 0.24564 0.24964 0.25102 0.27161 0.30740 0.31531 0.33811 0.33860 0.34034 0.34074 0.34762 0.34876 0.34923 0.34949 0.35025 0.35117 0.35158 0.35404 0.35534 0.36637 0.37268 0.40080 0.41089 0.41468 0.41609 0.42404 0.42746 0.43670 0.44541 0.44929 0.45776 0.46211 0.47056 0.47187 0.47677 0.48761 RFO step: Lambda=-1.39822006D-07. 1 2 0.00100810 0.00000053 0.00000076 0.00000070 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.63229 3.46368 2.66094 2.64351 1.92239 2.84363 2.65000 2.73363 2.91559 2.08834 2.75653 2.72716 2.68518 2.70487 2.68998 2.66675 2.67045 2.08653 2.09171 2.08612 2.66080 2.07104 2.66506 2.07057 2.66220 2.07336 2.66937 2.06981 2.69672 2.07034 2.07049 2.67393 2.06939 2.06966 1.76005 1.91019 2.17910 2.18648 2.16303 2.23901 1.87753 1.90749 1.93032 1.78208 1.98140 1.92978 1.92258 1.89640 2.16977 2.21696 1.86691 2.33931 2.07696 2.08478 2.13531 2.06301 1.87370 2.27529 2.13418 2.13150 2.05054 2.09954 1.93712 1.91770 1.93144 1.89831 1.89321 1.88489 2.07499 2.10776 2.10042 2.05017 2.12357 2.10944 2.11864 2.08579 2.07852 2.10286 2.08455 2.09577 2.11429 2.09002 2.07887 2.11570 2.08451 2.08298 2.08958 2.09472 2.09883 2.09229 2.08960 2.10118 -0.75410 1.43954 -2.79812 0.50281 -2.69957 0.00631 -3.12397 3.02283 -0.10745 -0.00978 3.12681 -3.02565 0.11095 0.65383 -1.51006 2.60219 -2.59068 1.52861 -0.64232 3.05668 -0.09662 -0.00022 3.12967 -3.05774 0.08420 -0.00568 3.13626 1.01515 3.11541 -1.08781 -3.11661 -1.01634 1.06362 -0.94179 1.15848 -3.04474 2.84150 -0.28592 -0.28667 2.86910 0.00945 -3.12764 -3.13243 0.01367 3.13113 -0.00553 -0.01009 3.13644 -0.02778 -3.10692 3.10022 0.02108 3.09787 -0.06708 -0.02971 3.08853 3.13852 -0.00033 -0.00871 3.13562 -3.07824 0.06589 0.00374 -3.13532 0.00234 -3.13762 3.13902 -0.00094 0.00055 -3.14035 3.13943 -0.00148 0.01325 -3.13983 -3.10509 0.02502 -0.02078 3.13749 3.11827 -0.00665 0.00260 -3.13968 -3.14061 0.00030 0.01236 3.13717 -3.11772 0.00709 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00009 0.00004 -0.00002 0.00005 0.00000 0.00002 0.00000 0.00004 0.00005 -0.00004 0.00000 0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00004 0.00002 -0.00002 0.00001 0.00005 0.00003 -0.00008 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00027 -0.00039 0.00001 0.00003 0.00003 0.00013 -0.00006 0.00005 -0.00003 -0.00003 0.00009 -0.00010 0.00007 0.00012 -0.00003 0.00007 0.00009 0.00005 0.00004 0.00004 -0.00001 0.00002 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00003 0.00008 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00005 0.00001 -0.00010 -0.00001 -0.00015 0.00020 0.00000 0.00007 0.00001 0.00019 -0.00001 -0.00020 -0.00004 -0.00002 0.00006 -0.00005 0.00002 0.00000 -0.00002 -0.00013 -0.00003 0.00016 -0.00002 -0.00002 0.00003 0.00014 0.00008 -0.00020 0.00008 0.00008 0.00005 -0.00007 -0.00008 -0.00007 0.00000 -0.00010 0.00009 0.00000 -0.00009 0.00010 -0.00004 -0.00005 0.00009 0.00006 -0.00001 -0.00005 0.00000 0.00010 -0.00010 -0.00002 0.00010 -0.00009 -0.00004 0.00006 -0.00002 0.00006 0.00000 -0.00006 -0.00017 -0.00013 -0.00006 -0.00017 0.00015 0.00019 0.00039 -0.00054 -0.00034 -0.00005 0.00011 0.00068 0.00084 0.00016 0.00011 0.00032 0.00092 0.00086 0.00108 0.00039 0.00018 -0.00024 -0.00045 -0.00044 -0.00076 0.00021 -0.00011 -0.00002 0.00001 0.00000 0.00007 0.00009 0.00009 -0.00023 -0.00021 -0.00021 -0.00073 -0.00062 -0.00049 -0.00038 -0.00009 -0.00024 0.00017 0.00002 0.00035 0.00021 0.00000 -0.00014 0.00047 0.00014 0.00036 0.00003 -0.00012 -0.00023 0.00000 -0.00012 -0.00020 -0.00009 -0.00002 0.00010 -0.00036 -0.00038 -0.00003 -0.00005 -0.00003 0.00000 0.00011 0.00014 -0.00001 0.00003 -0.00012 -0.00009 -0.00002 -0.00016 0.00010 -0.00005 0.00002 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00001 -0.00003 0.00001 0.00003 0.00016 0.00018 -0.00003 0.00006 -0.00003 -0.00003 0.00005 0.00012 0.00012 -0.00009 0.00013 0.00002 0.00001 0.00008 0.00005 0.00006 -0.00006 -0.00003 0.00007 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00004 -0.00004 0.00003 0.00003 0.00002 -0.00001 0.00006 -0.00002 0.00001 -0.00023 -0.00012 -0.00002 0.00006 -0.00022 0.00024 -0.00004 -0.00005 0.00005 0.00011 -0.00009 -0.00002 0.00001 0.00009 -0.00006 -0.00003 -0.00005 0.00002 0.00003 -0.00007 -0.00003 0.00009 0.00011 -0.00009 -0.00002 0.00005 0.00013 -0.00022 -0.00009 -0.00019 -0.00009 0.00012 0.00009 0.00017 -0.00004 0.00009 -0.00004 0.00000 0.00001 0.00000 0.00008 -0.00019 0.00011 0.00014 -0.00010 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 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0.00004 0.00003 0.00004 -0.00005 0.00006 0.00011 0.00002 0.00001 0.00007 0.00000 0.00002 -0.00028 -0.00011 -0.00011 0.00005 -0.00036 0.00043 -0.00003 0.00002 0.00006 0.00031 -0.00010 -0.00022 -0.00003 0.00007 0.00000 -0.00008 -0.00003 0.00001 0.00001 -0.00020 -0.00006 0.00025 0.00009 -0.00010 0.00002 0.00019 0.00021 -0.00042 -0.00001 -0.00010 -0.00004 0.00005 0.00001 0.00010 -0.00004 -0.00001 0.00005 -0.00001 -0.00009 0.00010 0.00004 -0.00024 0.00020 0.00020 -0.00011 -0.00010 0.00002 0.00009 -0.00011 -0.00001 0.00011 -0.00010 -0.00017 0.00012 0.00005 0.00008 -0.00009 0.00001 -0.00080 -0.00086 -0.00071 0.00009 -0.00015 0.00030 0.00075 -0.00109 -0.00064 -0.00044 0.00013 0.00098 0.00155 0.00086 0.00083 0.00112 0.00137 0.00134 0.00163 0.00041 -0.00005 -0.00004 -0.00050 -0.00065 -0.00091 -0.00023 -0.00049 -0.00013 -0.00014 -0.00011 -0.00013 -0.00014 -0.00010 -0.00052 -0.00053 -0.00050 -0.00124 -0.00090 -0.00071 -0.00037 0.00041 -0.00011 0.00062 0.00010 -0.00005 0.00031 -0.00033 0.00002 0.00060 0.00082 0.00027 0.00049 -0.00064 -0.00065 -0.00030 -0.00031 -0.00049 -0.00046 0.00016 0.00019 -0.00007 -0.00010 -0.00028 -0.00031 0.00030 0.00025 -0.00005 -0.00011 -0.00020 -0.00013 -0.00023 -0.00016 -0.00011 0.00005 -0.00009 0.00007 -0.00014 -0.00007 -0.00010 -0.00003 -0.00004 -0.00010 0.00002 -0.00005 0.00034 0.00026 0.00017 0.00010 3.63200 3.46334 2.66091 2.64351 1.92248 2.84388 2.65005 2.73359 2.91569 2.08833 2.75662 2.72714 2.68529 2.70505 2.68989 2.66678 2.67061 2.08656 2.09172 2.08613 2.66078 2.07106 2.66506 2.07060 2.66223 2.07340 2.66932 2.06986 2.69684 2.07037 2.07050 2.67400 2.06939 2.06968 1.75978 1.91008 2.17899 2.18653 2.16267 2.23944 1.87750 1.90751 1.93038 1.78239 1.98130 1.92955 1.92255 1.89647 2.16977 2.21688 1.86688 2.33932 2.07698 2.08458 2.13525 2.06327 1.87379 2.27519 2.13420 2.13169 2.05076 2.09912 1.93712 1.91760 1.93139 1.89837 1.89322 1.88499 2.07495 2.10775 2.10047 2.05017 2.12348 2.10953 2.11868 2.08556 2.07871 2.10306 2.08444 2.09568 2.11431 2.09011 2.07876 2.11569 2.08462 2.08288 2.08941 2.09484 2.09888 2.09237 2.08950 2.10119 -0.75490 1.43868 -2.79883 0.50290 -2.69971 0.00661 -3.12322 3.02174 -0.10809 -0.01022 3.12695 -3.02468 0.11250 0.65468 -1.50923 2.60331 -2.58931 1.52996 -0.64069 3.05709 -0.09667 -0.00026 3.12917 -3.05839 0.08329 -0.00591 3.13577 1.01501 3.11528 -1.08791 -3.11674 -1.01648 1.06352 -0.94231 1.15795 -3.04524 2.84026 -0.28682 -0.28738 2.86873 0.00986 -3.12775 -3.13181 0.01377 3.13108 -0.00522 -0.01042 3.13646 -0.02718 -3.10610 3.10050 0.02157 3.09723 -0.06773 -0.03001 3.08821 3.13803 -0.00079 -0.00855 3.13581 -3.07830 0.06578 0.00346 -3.13563 0.00264 -3.13738 3.13897 -0.00105 0.00036 -3.14048 3.13920 -0.00164 0.01313 -3.13978 -3.10518 0.02509 -0.02092 3.13742 3.11816 -0.00668 0.00256 -3.13978 -3.14059 0.00025 0.01270 3.13743 -3.11755 0.00719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000019 0.004928 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.133240e-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 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 4 9 5 8 20 4 5 6 10 19 7 8 11 9 13 12 14 21 22 23 15 24 16 25 17 26 18 27 16 28 29 18 30 31 1.9221 1.8329 1.4081 1.3989 1.0173 1.5048 1.4023 1.4466 1.5429 1.1051 1.4587 1.4432 1.4209 1.4314 1.4235 1.4112 1.4131 1.1041 1.1069 1.1039 1.408 1.0959 1.4103 1.0957 1.4088 1.0972 1.4126 1.0953 1.427 1.0956 1.0957 1.415 1.0951 1.0952 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 4 5 5 8 4 4 5 1 1 1 3 3 10 2 2 3 3 3 8 5 5 9 2 2 6 1 1 7 4 4 4 21 21 22 6 6 15 8 8 16 7 7 17 9 9 18 11 11 16 12 12 15 13 13 18 14 14 17 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 9 8 20 20 5 6 6 3 10 19 10 19 19 3 7 7 8 11 11 9 13 13 6 12 12 7 14 14 21 22 23 22 23 23 15 24 24 16 25 25 17 26 26 18 27 27 16 28 28 15 29 29 18 30 30 17 31 31 100.8436 109.4456 124.8531 125.2759 123.9325 128.2857 107.5745 109.2911 110.599 102.1057 113.5256 110.568 110.1558 108.6555 124.3184 127.0225 106.9661 134.0326 119.0013 119.4491 122.3442 118.2019 107.3551 130.3646 122.2797 122.1259 117.4874 120.2945 110.989 109.8761 110.6631 108.7653 108.4731 107.9961 118.8884 120.766 120.345 117.4663 121.6717 120.8619 121.3893 119.5071 119.0903 120.4849 119.436 120.079 121.1399 119.7493 119.1108 121.2205 119.4336 119.3459 119.7243 120.0186 120.2539 119.8795 119.725 120.3886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 9 9 9 4 4 8 8 20 20 5 5 20 20 5 5 5 6 6 6 4 4 6 6 4 4 5 5 1 1 1 3 3 3 19 19 19 2 2 3 3 3 3 11 11 3 3 8 8 5 5 13 13 5 5 9 9 2 2 6 6 1 1 7 7 6 6 24 24 8 8 25 25 7 7 26 26 9 9 27 27 11 11 28 28 13 13 30 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 4 4 4 9 9 5 5 5 5 8 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 3 10 19 7 14 3 7 3 7 6 12 6 12 1 10 19 1 10 19 2 7 2 7 8 11 8 11 21 22 23 21 22 23 21 22 23 9 13 9 13 2 12 2 12 15 24 15 24 1 14 1 14 17 26 17 26 16 25 16 25 18 27 18 27 16 28 16 28 15 29 15 29 18 30 18 30 17 31 17 31 12 29 12 29 14 31 14 -43.2067 82.4796 -160.3204 28.8089 -154.6737 0.3617 -178.9901 173.1955 -6.1563 -0.5606 179.1531 -173.357 6.3567 37.4614 -86.5201 149.0945 -148.4353 87.5832 -36.8022 175.1349 -5.5357 -0.0127 179.3167 -175.1956 4.8242 -0.3254 179.6944 58.1637 178.5001 -62.3267 -178.5684 -58.232 60.9412 -53.9604 66.376 -174.4509 162.8057 -16.382 -16.425 164.3873 0.5413 -179.2007 -179.4749 0.783 179.4003 -0.3169 -0.5781 179.7047 -1.5916 -178.0133 177.6298 1.208 177.495 -3.8431 -1.7025 176.9595 179.824 -0.0188 -0.4992 179.658 -176.37 3.7751 0.2143 -179.6407 0.134 -179.7726 179.8525 -0.0541 0.0318 -179.929 179.8759 -0.0849 0.7589 -179.8989 -177.9084 1.4337 -1.1904 179.765 178.6637 -0.381 0.1489 -179.8902 -179.9439 0.017 0.7084 179.7466 -178.6322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.24289999999985 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,4,6,7,8,9,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s5;s2s6;s1s7;s4;s6;s8;s7;s9;s11;s12s15;s13;s14s17;s4;s2;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.389782 0.000000 2.701674 2.288956 0.000000 1.841478 3.718282 1.478471 0.000000 3.028627 1.413244 1.396065 2.554024 0.000000 4.051831 2.297683 1.439811 2.610897 2.290332 0.000000 2.766445 2.536142 2.549393 3.121822 1.456552 3.709750 0.000000 4.878273 1.404788 2.311966 3.752691 2.284230 1.437150 3.686122 0.000000 1.754995 3.765028 2.980767 2.866374 2.459640 4.365577 1.407025 4.712454 0.000000 2.746480 4.513770 2.496797 1.518197 3.395075 3.438127 3.787531 4.546019 3.516755 0.000000 4.948774 3.620646 2.621793 3.310852 3.683968 1.408259 5.073682 2.452189 5.584948 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3.815234 6.110642 2.469802 5.791820 2.834515 5.794439 7.514664 6.955814 1.408774 2.447248 8.430456 8.190052 0.000000 4.114775 5.241510 5.267060 5.300991 4.309850 6.545359 2.851859 6.508661 2.453096 5.647355 7.886621 7.788246 2.442045 1.412572 8.958100 8.915568 1.414985 0.000000 2.409723 4.414758 2.157330 1.105104 3.413221 2.873781 4.096283 4.200346 3.783484 2.185568 3.160807 5.355216 5.508569 5.028456 4.555337 5.476105 6.428217 6.227833 0.000000 5.189553 1.017286 3.257125 4.654960 2.157513 3.271221 2.838138 2.153004 4.210947 5.398672 4.551091 2.912523 2.855979 5.210226 4.933347 4.276598 4.193380 5.206289 5.377843 0.000000 3.029747 5.554021 3.500945 2.195439 4.374533 4.465204 4.564805 5.626121 4.020530 1.104144 4.858841 6.848404 5.763816 4.898175 6.209320 7.076465 6.411691 6.042513 2.501799 6.437060 0.000000 3.847298 4.620649 2.797230 2.183317 3.786248 3.299925 4.451447 4.415090 4.477439 1.106885 3.566035 5.471497 5.586096 5.621331 4.782158 5.602514 6.543231 6.561438 2.565977 5.550345 1.797400 0.000000 3.063176 4.349842 2.828871 2.191147 3.230579 3.900040 3.306963 4.697009 3.167070 1.103928 4.696278 5.966939 4.301036 4.094842 5.942305 6.481995 5.030819 4.947332 3.102768 5.113008 1.791710 1.788541 0.000000 4.938660 4.483871 2.988639 3.210029 4.274985 2.193937 5.549076 3.470759 5.852362 3.781329 1.095950 3.982060 6.778184 7.240674 2.177812 3.461953 8.006983 8.208323 2.708137 5.459283 4.386980 3.258875 4.626258 0.000000 7.116963 2.895534 4.514081 5.986900 4.223869 3.497986 5.425597 2.194465 6.671210 6.689797 3.981863 1.095696 5.694440 7.865596 3.467672 2.185132 7.055211 8.034017 6.338232 2.871218 7.756175 6.392930 6.720641 5.077710 0.000000 5.045217 2.739428 4.134866 5.077677 2.759232 4.805236 2.183703 4.110154 3.446708 5.501188 6.204843 5.081153 1.097175 3.913829 6.869942 6.397501 2.165966 3.431263 6.057078 2.272916 6.402071 5.935178 4.828760 6.915844 5.043538 0.000000 2.878181 5.932406 5.088901 4.544284 4.666204 6.513406 3.455803 6.927563 2.172092 4.917477 7.654353 8.314400 3.912451 1.095296 8.914286 9.201970 3.440724 2.178512 5.249781 6.231105 4.957659 5.993291 4.502859 7.692546 8.809330 5.008852 0.000000 7.186292 5.273292 4.785199 5.505906 5.705716 3.432064 7.148191 3.896352 7.798155 6.042526 2.171119 3.452725 8.133018 9.210882 1.095579 2.181279 9.494404 9.976726 5.144298 6.023991 6.769144 5.354021 6.707081 2.505352 4.357659 7.959090 9.815523 0.000000 8.035345 4.695755 5.341619 6.548583 5.687881 3.927995 7.102643 3.409668 8.116163 7.177141 3.451682 2.169803 7.715061 9.460807 2.183907 1.095657 9.117209 9.908216 6.528042 5.068860 8.121899 6.600262 7.530066 4.353141 2.510809 7.235968 10.267998 2.497004 0.000000 5.759818 5.092587 5.975404 6.477243 4.696759 6.963822 3.458239 6.483094 3.929531 6.777588 8.378944 7.532461 2.174261 3.441311 9.202485 8.833479 1.095074 2.182375 7.485725 4.671487 7.414675 7.471568 5.953000 8.939105 7.489624 2.490188 4.348218 10.282558 9.698185 0.000000 4.956323 6.316086 6.339114 6.279634 5.404913 7.634548 3.947057 7.597690 3.441871 6.554402 8.966651 8.864734 3.437524 2.174640 10.050572 10.005922 2.183934 1.095217 7.177249 6.226561 6.842019 7.501758 5.829556 9.258264 9.076535 4.338082 2.504588 11.065420 10.992712 2.520757 0.000000 0.7885337 0.2677371 0.2117210 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8683 LenP2D= 28488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.91D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1069.03227387945 -1069.10451583883 -0.072241959379 -1069.28000780686 -0.175491968031 -1068.83409544705 0.445912359805 -1069.29006540516 -0.455969958112 -1069.34161634913 -0.051550943967 -1069.34185383612 -0.000237486992 -1069.34187877415 -0.000024938026 -1069.34188329641 -0.000004522263 -1069.34196503898 -0.000081742570 -1069.34196515805 -0.000000119065 -1069.34196520181 -0.000000043762 -1069.34196548755 -0.000000285735 -1069.34196549955 -0.000000012007 -1069.34196550003 -0.000000000479 -1069.34196550009 -0.000000000061 -1069.34196550008 0.000000000011 -1069.34196550 17 1.065594299175e+03 -5.185047693860e+03 1.710154452311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.81757981e-02 -7.16105252e-01 -3.99046349e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 7 6 6 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 -0.012129408 0.036703017 0.030985294 0.007692283 0.024081928 -0.001600137 0.013142074 -0.010896946 0.004544434 0.009021496 0.007464563 -0.001333050 -0.000893584 -0.007847030 0.000013870 -0.007682977 -0.008444846 -0.000470751 0.014959855 -0.006108789 -0.003739332 -0.004210495 -0.005836304 -0.001606205 -0.002206619 -0.003132307 -0.005561825 0.003248902 0.007005522 -0.014328694 -0.009826948 0.009807867 -0.000107450 -0.018525270 -0.005787032 -0.000177464 0.000030858 -0.004251837 -0.000052019 -0.008769146 0.002155990 0.001239074 0.015121340 -0.003793731 0.000438341 0.017657524 0.006143867 0.000575647 -0.003978920 -0.011827628 -0.003285375 -0.010600764 -0.000176845 0.001613890 -0.006203390 -0.005750824 -0.004912320 -0.004156976 -0.014084628 0.000892317 -0.001869505 0.004774036 0.001784317 0.005515059 0.000223235 -0.001827884 -0.002750284 -0.003723168 0.000284610 0.001572805 0.005996225 0.000065591 0.001254448 -0.007615156 -0.000117088 0.003192770 -0.004652778 -0.002464923 -0.000159476 0.002758325 0.000383683 0.004243976 0.002826022 0.000138913 0.003610020 -0.002463813 0.000021360 -0.002068445 -0.003594348 -0.001382326 -0.004231202 0.000047414 -0.000014498 0.036703017 0.008390984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.35286242751 -1069.35289455062 -0.000032123118 -1069.35289421714 0.000000333486 -1069.35289474027 -0.000000523132 -1069.35289476967 -0.000000029398 -1069.35289477960 -0.000000009928 -1069.35289477975 -0.000000000151 -1069.35289477981 -0.000000000065 -1069.35289477980 0.000000000011 -1069.35289478 9 1.064753346735e+03 -5.150802839883e+03 1.693556367213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.084815 -14.045974 -9.946133 -9.945004 -9.942644 -9.941762 -9.930365 -9.916113 -9.912038 -9.911726 -9.910767 -9.908624 -9.908299 -9.906960 -9.904021 -9.903456 -9.899512 -9.889392 -7.685967 -5.709054 -5.704348 -5.695342 -0.903461 -0.795473 -0.767270 -0.753734 -0.709296 -0.702881 -0.686885 -0.667166 -0.648805 -0.626990 -0.581003 -0.572510 -0.553535 -0.540411 -0.526404 -0.495089 -0.487204 -0.458970 -0.444400 -0.424276 -0.416647 -0.398043 -0.397125 -0.392932 -0.385068 -0.380534 -0.379661 -0.365949 -0.355357 -0.344713 -0.339208 -0.323635 -0.319940 -0.318905 -0.302693 -0.298986 -0.293331 -0.278072 -0.257197 -0.246683 -0.239263 -0.200404 -0.188494 -0.174505 -0.072072 -0.043305 -0.026479 -0.011372 0.003673 0.025951 0.036458 0.049985 0.094447 0.099776 0.101270 0.110332 0.116519 0.126016 0.127972 0.131051 0.134112 0.141199 0.151017 0.158460 0.162861 0.163501 0.172220 0.185660 0.190264 0.200511 0.208787 0.211922 0.218973 0.222372 0.231791 0.240262 0.253959 0.257030 0.266988 0.274630 0.279341 0.283401 0.286179 0.295562 0.304810 0.314754 0.321373 0.333563 0.336138 0.342550 0.354149 0.356321 0.359651 0.364347 0.367932 0.374769 0.378288 0.378368 0.387599 0.395077 0.397271 0.403764 0.408102 0.415244 0.420097 0.421641 0.428733 0.431819 0.441015 0.444146 0.470684 0.487335 0.489022 0.499012 0.509015 0.523783 0.539114 0.540821 0.548842 0.575142 0.580223 0.590108 0.596291 0.608301 0.619668 0.621021 0.627479 0.638685 0.650662 0.684523 0.688246 0.704328 0.709106 0.729543 0.770462 0.803080 0.822008 0.849469 0.859773 0.880650 0.915254 0.919947 0.934609 0.942965 0.945285 0.961110 0.983207 0.993675 0.995740 1.010088 1.039240 1.058670 1.096212 1.103974 1.115542 1.120339 1.140732 1.153782 1.166003 1.186965 1.200615 1.223509 1.235530 1.263237 1.286432 1.301866 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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29 30 31 S N C C 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 0.200017 -0.488012 0.315225 -0.634448 0.134964 0.158840 0.489090 0.200860 -0.416556 -0.639450 -0.422268 -0.362863 -0.385799 -0.268510 -0.252958 -0.222046 -0.260134 -0.244053 0.265561 0.311291 0.231337 0.222976 0.239736 0.232153 0.231973 0.212794 0.246026 0.221411 0.222341 0.228901 0.231604 0.00000 -2.82915976e-03 -7.45156189e-01 -4.27354485e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0072 -1.8940 -1.0862 2.1834 -102.7385 -97.5885 -120.1294 3.5211 1.2410 0.1280 4.0803 9.2303 -13.3106 3.5211 1.2410 0.1280 13.2646 -81.2290 -17.1130 27.7479 -28.3634 -0.4186 8.0922 -16.2137 -11.8366 -3.8691 -4453.5803 -1553.2562 -353.3117 92.1998 19.4980 102.4825 -22.1865 26.5386 -40.8905 -1041.2687 -995.6129 -351.9878 19.2636 32.3959 27.9903 0 -1069.3528948 6.491E-9 4.59E-5 3.0335963,6.862524,-9.8961203,2.6178688,0.9226673,0.0951337 C01 [X(C16H13N1S1)] -0.0028292 -0.7451562 -0.4273545 @ 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0.000011223 0.000008952 0.000011579 0.000003075 0.000002790 0.000008731 0.000012997 -0.000001302 0.000002922 -0.000001782 -0.000004212 -0.000006965 0.000001101 0.000007358 238.24289999999985 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,4,6,7,8,9,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s5;s2s6;s1s7;s4;s6;s8;s7;s9;s11;s12s15;s13;s14s17;s4;s2;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000289136 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H13NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.24289999999985 0 1 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,4,6,7,8,9,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s5;s2s6;s1s7;s4;s6;s8;s7;s9;s11;s12s15;s13;s14s17;s4;s2;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18834.inp" -scrdir="/scratch/" chk=000289136-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 000289136 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 14 12 12 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 31.9720718 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 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 0 2 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 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| 0.000253 0.000060 0.017640 0.006067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.560628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.1402122547 214 496 214 66 66 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 31 31 31 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 0 238.24289999999985 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,4,6,7,8,9,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s5;s2s6;s1s7;s4;s6;s8;s7;s9;s11;s12s15;s13;s14s17;s4;s2;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.493140 0.000000 2.805360 2.283099 0.000000 1.922127 3.729455 1.504783 0.000000 3.136178 1.408109 1.402318 2.566466 0.000000 4.160369 2.289968 1.446574 2.656002 2.298717 0.000000 2.863320 2.535075 2.560789 3.123931 1.458692 3.722156 0.000000 4.995361 1.398883 2.322419 3.793412 2.291543 1.443153 3.693083 0.000000 1.832901 3.796752 3.028330 2.894767 2.495918 4.418960 1.431356 4.760076 0.000000 2.856875 4.507656 2.549165 1.542865 3.403672 3.500955 3.775905 4.580279 3.541279 0.000000 5.056467 3.625587 2.639895 3.371608 3.705176 1.420936 5.099799 2.467824 5.652588 4.051512 0.000000 6.366720 2.550554 3.673933 5.090441 3.675806 2.499874 5.027968 1.411181 6.150549 5.810280 2.886184 0.000000 4.165727 3.033178 3.832152 4.511631 2.525045 4.791112 1.423478 4.394945 2.449660 4.973704 6.206113 5.557183 0.000000 2.783430 4.983359 4.437921 4.185401 3.793103 5.823305 2.467071 6.073524 1.413142 4.617657 7.065128 7.439260 2.817245 0.000000 6.393931 4.178617 3.849255 4.755845 4.663023 2.436132 6.115907 2.801030 6.845992 5.376470 1.408034 2.472188 7.060223 8.253232 0.000000 6.948390 3.765127 4.247709 5.459725 4.651400 2.832556 6.086442 2.411679 7.055021 6.122578 2.469248 1.410290 6.787799 8.414252 1.427045 0.000000 4.664876 4.430780 5.022451 5.432911 3.815234 6.110642 2.469801 5.791820 2.834516 5.794439 7.514664 6.955814 1.408774 2.447248 8.430456 8.190052 0.000000 4.114775 5.241510 5.267061 5.300991 4.309851 6.545360 2.851860 6.508662 2.453096 5.647355 7.886621 7.788247 2.442045 1.412572 8.958100 8.915569 1.414985 0.000000 2.409723 4.414758 2.157330 1.105104 3.413222 2.873782 4.096284 4.200346 3.783483 2.185567 3.160807 5.355217 5.508570 5.028457 4.555338 5.476105 6.428217 6.227833 0.000000 5.189553 1.017286 3.257125 4.654960 2.157512 3.271221 2.838138 2.153003 4.210947 5.398672 4.551091 2.912523 2.855979 5.210227 4.933347 4.276598 4.193380 5.206289 5.377843 0.000000 3.029747 5.554021 3.500944 2.195438 4.374533 4.465204 4.564805 5.626121 4.020530 1.104144 4.858841 6.848404 5.763816 4.898176 6.209320 7.076465 6.411691 6.042513 2.501799 6.437060 0.000000 3.847298 4.620650 2.797230 2.183317 3.786249 3.299926 4.451448 4.415090 4.477439 1.106885 3.566035 5.471498 5.586096 5.621332 4.782159 5.602514 6.543231 6.561439 2.565977 5.550346 1.797400 0.000000 3.063176 4.349842 2.828871 2.191146 3.230579 3.900040 3.306964 4.697009 3.167070 1.103928 4.696278 5.966939 4.301035 4.094842 5.942305 6.481995 5.030819 4.947332 3.102767 5.113008 1.791710 1.788542 0.000000 4.938660 4.483871 2.988639 3.210029 4.274985 2.193936 5.549076 3.470759 5.852362 3.781328 1.095949 3.982059 6.778184 7.240674 2.177812 3.461953 8.006982 8.208322 2.708137 5.459283 4.386980 3.258875 4.626257 0.000000 7.116963 2.895534 4.514080 5.986900 4.223868 3.497986 5.425597 2.194464 6.671209 6.689797 3.981862 1.095696 5.694441 7.865596 3.467672 2.185132 7.055211 8.034017 6.338232 2.871218 7.756175 6.392930 6.720641 5.077710 0.000000 5.045217 2.739428 4.134867 5.077678 2.759232 4.805237 2.183703 4.110154 3.446708 5.501188 6.204844 5.081154 1.097175 3.913829 6.869943 6.397502 2.165966 3.431262 6.057078 2.272917 6.402071 5.935179 4.828761 6.915844 5.043538 0.000000 2.878181 5.932406 5.088902 4.544285 4.666205 6.513406 3.455803 6.927563 2.172092 4.917478 7.654354 8.314400 3.912450 1.095296 8.914286 9.201970 3.440724 2.178511 5.249781 6.231105 4.957660 5.993292 4.502859 7.692546 8.809329 5.008851 0.000000 7.186291 5.273292 4.785198 5.505906 5.705715 3.432064 7.148191 3.896352 7.798155 6.042525 2.171119 3.452725 8.133018 9.210882 1.095579 2.181279 9.494404 9.976727 5.144298 6.023991 6.769143 5.354021 6.707081 2.505352 4.357659 7.959090 9.815523 0.000000 8.035345 4.695755 5.341618 6.548583 5.687880 3.927995 7.102643 3.409668 8.116162 7.177140 3.451682 2.169803 7.715062 9.460808 2.183907 1.095656 9.117210 9.908216 6.528042 5.068860 8.121899 6.600262 7.530065 4.353141 2.510810 7.235969 10.267998 2.497004 0.000000 5.759818 5.092588 5.975405 6.477244 4.696759 6.963822 3.458239 6.483095 3.929532 6.777588 8.378944 7.532462 2.174261 3.441311 9.202486 8.833479 1.095075 2.182375 7.485726 4.671487 7.414675 7.471569 5.953000 8.939105 7.489624 2.490188 4.348218 10.282558 9.698185 0.000000 4.956324 6.316086 6.339115 6.279635 5.404914 7.634548 3.947058 7.597690 3.441872 6.554402 8.966651 8.864734 3.437523 2.174639 10.050573 10.005923 2.183934 1.095218 7.177249 6.226562 6.842020 7.501759 5.829557 9.258264 9.076535 4.338082 2.504588 11.065420 10.992712 2.520757 0.000000 C16H13NS 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 0 238.24289999999985 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,4,6,7,8,9,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s5;s2s6;s1s7;s4;s6;s8;s7;s9;s11;s12s15;s13;s14s17;s4;s2;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7885337 0.2677371 0.2117210 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= 9591 NPrTT= 48621 LenC2= 8683 LenP2D= 28488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.91D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1069.06221571678 -1069.12202555477 -0.059809837990 -1069.29453361310 -0.172508058324 -1069.30699074526 -0.012457132163 -1069.35033751671 -0.043346771450 -1069.35261684955 -0.002279332838 -1069.35277882948 -0.000161979930 -1069.35282626703 -0.000047437555 -1069.35282965797 -0.000003390940 -1069.35290867570 -0.000079017726 -1069.35290879339 -0.000000117686 -1069.35290890480 -0.000000111418 -1069.35290909249 -0.000000187692 -1069.35290911023 -0.000000017731 -1069.35290911083 -0.000000000605 -1069.35290911087 -0.000000000042 -1069.35290911089 -0.000000000021 -1069.35290911 17 1.064753265369e+03 -5.150802736118e+03 1.693556349384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604906. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 1.01D+03 2.19D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 1.15D+02 1.51D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 9.74D-01 9.07D-02. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 4.21D-04 1.63D-03. 73 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 8.76D-08 2.25D-05. 15 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 8.93D-12 2.33D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 2.40D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 462 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.937 -17.958 203.273 -1.042 -8.939 94.213 658.372 -62.817 454.629 -6.307 -41.251 155.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2159.800S 2018-04-13T20:34:46.000+02:00 -88.08481 -14.04598 -9.94614 -9.94500 -9.94265 -9.94176 -9.93036 -9.91611 -9.91204 -9.91173 -9.91077 -9.90863 -9.90830 -9.90696 -9.90402 -9.90345 -9.89951 -9.88940 -7.68597 -5.70905 -5.70435 -5.69534 -0.90346 -0.79547 -0.76727 -0.75374 -0.70930 -0.70288 -0.68689 -0.66717 -0.64880 -0.62699 -0.58100 -0.57251 -0.55354 -0.54041 -0.52640 -0.49509 -0.48721 -0.45897 -0.44440 -0.42428 -0.41665 -0.39804 -0.39713 -0.39293 -0.38507 -0.38054 -0.37966 -0.36595 -0.35536 -0.34471 -0.33921 -0.32364 -0.31994 -0.31890 -0.30269 -0.29898 -0.29333 -0.27807 -0.25719 -0.24668 -0.23926 -0.20040 -0.18849 -0.17450 -0.07207 -0.04330 -0.02648 -0.01137 0.00367 0.02595 0.03646 0.04998 0.09444 0.09978 0.10127 0.11033 0.11652 0.12602 0.12797 0.13105 0.13411 0.14120 0.15102 0.15846 0.16286 0.16350 0.17221 0.18566 0.19026 0.20051 0.20878 0.21192 0.21898 0.22237 0.23179 0.24026 0.25395 0.25703 0.26698 0.27463 0.27935 0.28340 0.28618 0.29555 0.30480 0.31476 0.32136 0.33356 0.33614 0.34256 0.35415 0.35631 0.35965 0.36435 0.36794 0.37477 0.37829 0.37837 0.38760 0.39507 0.39725 0.40378 0.40810 0.41524 0.42010 0.42164 0.42873 0.43182 0.44101 0.44415 0.47069 0.48733 0.48903 0.49901 0.50900 0.52378 0.53912 0.54079 0.54885 0.57516 0.58023 0.59011 0.59627 0.60831 0.61967 0.62102 0.62748 0.63869 0.65066 0.68453 0.68825 0.70434 0.70909 0.72954 0.77044 0.80311 0.82200 0.84948 0.85978 0.88065 0.91525 0.91995 0.93461 0.94297 0.94529 0.96111 0.98321 0.99367 0.99576 1.01010 1.03923 1.05867 1.09621 1.10398 1.11554 1.12034 1.14073 1.15378 1.16600 1.18696 1.20062 1.22350 1.23554 1.26325 1.28644 1.30186 1.32226 1.45646 1.46614 1.50382 5.15130 5.16632 5.27542 7.51334 22.27800 22.43569 22.50868 22.55448 22.56898 22.57770 22.58557 22.61607 22.64458 22.65392 22.68203 22.68583 22.72360 22.76615 22.78466 22.82473 31.52087 191.77406 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 S N C C 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 0.200036 -0.488027 0.315336 -0.634529 0.134847 0.158912 0.489247 0.200812 -0.416607 -0.639404 -0.422305 -0.362895 -0.385840 -0.268553 -0.252977 -0.222034 -0.260127 -0.244046 0.265585 0.311290 0.231334 0.222978 0.239742 0.232142 0.231984 0.212810 0.246036 0.221415 0.222336 0.228902 0.231600 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 N C C C C C C C C C C C C C C C C 0.200036 -0.176738 0.315336 -0.368944 0.134847 0.158912 0.489247 0.200812 -0.416607 0.054650 -0.190163 -0.130911 -0.173030 -0.022517 -0.031562 0.000302 -0.031225 -0.012446 0.00000 -3.51274501e-02 -7.62965863e-01 3.93060404e-01 3.33936594e+02 -1.79576449e+01 2.03273356e+02 -1.04230390e+00 -8.93944031e+00 9.42126524e+01 -6.5504 0.0011 0.0014 0.0018 5.3082 12.4584 47.8585 59.9603 102.2602 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.7670 59.9409 102.2511 125.0670 143.8839 210.5074 225.0643 229.0738 252.2248 289.5180 304.9265 357.6178 394.8856 417.1419 426.0963 433.1374 466.3022 505.1307 509.0306 535.3604 563.8924 579.1200 599.1921 640.5951 667.1912 690.5365 695.0607 731.3324 744.3578 748.9201 760.7551 772.6841 820.0030 850.2730 862.8707 895.6778 930.7981 939.3893 967.3434 970.9305 977.8785 1007.1421 1010.8739 1030.5125 1038.7552 1065.4434 1077.9087 1113.9035 1125.3101 1165.8475 1174.0468 1191.1421 1218.0478 1242.2996 1253.6384 1275.6596 1284.1236 1322.6601 1355.8443 1369.0946 1386.0267 1408.3432 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