Gaussian 09 GINC-KIMIK2024 CBGUSER 000259421 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.25359999999984 0 1 AuxInfo=1/0/N:19,17,18,13,12,11,15,16,9,8,10,7,5,14,4,3,6,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:34SNC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s1s3;s5;s4;s6s8;s5;s9;s11s12;s1;s14;s14;s15;s16;s17s18;s7;s7;s8;s9;s10;s11;s12;s13;s2;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11724.inp" -scrdir="/scratch/" chk=000259421.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259421 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 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R36 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 7 14 6 28 29 4 6 7 5 9 8 11 10 20 21 10 22 12 23 24 13 25 13 26 27 15 16 17 30 18 31 19 32 19 33 34 1.8322 1.7603 1.4148 1.0137 1.0112 1.4373 1.3979 1.4887 1.4204 1.4337 1.4313 1.4294 1.4388 1.1091 1.1074 1.3662 1.0908 1.3722 1.0913 1.0883 1.3726 1.0893 1.424 1.0894 1.0875 1.4006 1.3948 1.3969 1.0902 1.4005 1.0874 1.4004 1.0891 1.3974 1.0891 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 28 4 4 6 3 3 5 4 4 8 2 2 3 1 1 1 3 3 20 5 5 10 4 4 12 6 6 8 5 5 13 9 9 13 11 11 12 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 28 29 29 6 7 7 5 9 9 8 11 11 3 10 10 3 20 21 20 21 21 10 22 22 12 23 23 8 24 24 13 25 25 13 26 26 12 27 27 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 18 34 34 105.8957 116.5662 115.6517 111.1723 119.2198 120.0816 120.6976 119.7731 122.27 117.9569 119.4238 119.8756 120.7005 122.1742 117.2199 120.4604 104.2547 109.9171 111.2259 112.595 112.3151 106.606 120.7862 118.5861 120.6274 121.1035 118.5889 120.306 120.3218 118.9131 120.7619 120.6613 118.5865 120.7523 120.5834 120.7015 118.7151 119.8189 121.1602 119.0208 115.3031 123.5252 121.1506 119.1858 120.8753 119.9388 119.1483 121.5363 119.3137 120.2545 119.8199 119.9255 120.3269 119.6646 120.0082 119.9324 119.9703 120.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 28 28 29 29 6 6 7 7 4 4 7 7 4 4 4 6 6 6 3 3 9 9 3 3 5 5 4 4 11 11 4 4 8 8 2 2 3 3 5 5 22 22 4 4 23 23 5 5 25 25 9 9 26 26 1 1 16 16 1 1 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 33 1 1 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 14 14 6 6 6 6 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 5 5 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 20 21 15 16 3 10 3 10 5 9 5 9 2 10 2 10 1 20 21 1 20 21 8 11 8 11 12 23 12 23 10 22 10 22 13 25 13 25 8 24 8 24 6 24 6 24 13 26 13 26 12 27 12 27 11 27 11 27 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 -165.5529 73.5369 -44.2913 162.3129 -19.3434 -28.5793 155.7898 -162.0582 22.3109 1.2581 -178.7495 -178.3802 1.6122 -176.8582 -1.3658 2.7778 178.2702 -103.2826 15.8237 136.1826 77.0845 -163.8092 -43.4503 -0.3264 179.7767 179.6809 -0.2161 -179.8953 0.5625 0.0973 -179.445 -0.5195 179.674 179.3765 -0.4299 0.1424 -179.8977 -179.7531 0.2067 176.2454 -3.1023 0.5355 -178.8121 0.4249 179.7604 -179.7726 -0.4371 0.0992 -179.7836 179.6336 -0.2492 0.0558 179.9573 -179.9032 -0.0017 -0.1779 179.9185 179.7072 -0.1964 178.4572 -1.4237 0.0706 -179.8103 -178.6233 0.8931 -0.373 179.1434 0.2661 -179.827 -179.8518 0.0551 0.3417 -179.8661 -179.1856 0.6066 -0.296 179.8086 179.7972 -0.0982 -0.0114 179.8839 -179.8029 0.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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= 11026 NPrTT= 55721 LenC2= 9612 LenP2D= 30683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.18D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00554 0.00952 0.01099 0.01384 0.01481 0.01641 0.01684 0.01698 0.01732 0.01794 0.01905 0.01942 0.01951 0.01996 0.02037 0.02065 0.02094 0.02095 0.02104 0.02106 0.02109 0.02110 0.02114 0.02124 0.02162 0.02198 0.02270 0.02278 0.02969 0.06202 0.06686 0.11292 0.13909 0.14749 0.15867 0.15925 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16011 0.16032 0.16091 0.18878 0.21489 0.21579 0.22000 0.22026 0.22129 0.22390 0.22810 0.24086 0.24476 0.24838 0.24986 0.25172 0.25711 0.27848 0.29814 0.32753 0.32878 0.33803 0.34733 0.34754 0.34807 0.34886 0.34899 0.34915 0.34948 0.35013 0.35060 0.35142 0.35299 0.37022 0.38782 0.39193 0.39667 0.40666 0.41488 0.41669 0.41961 0.42330 0.43052 0.45190 0.45508 0.45700 0.45949 0.46086 0.46973 0.48158 0.48547 0.50076 0.52066 RFO step: Lambda=-1.30759759D-07. 1 2 0.00087487 0.00000034 0.00000124 0.00000123 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 R36 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 3.65505 3.47946 2.64000 1.93138 1.92290 2.72955 2.68419 2.83768 2.74426 2.71658 2.71036 2.70504 2.71879 2.07638 2.08764 2.62392 2.07226 2.64229 2.06884 2.07304 2.63964 2.07294 2.70052 2.07104 2.06960 2.68181 2.67583 2.66716 2.07107 2.67289 2.06743 2.67490 2.07074 2.66951 2.07103 2.06963 1.78955 2.07631 2.07894 2.04702 2.08683 2.13030 2.06511 2.08533 2.14760 2.05026 2.07615 2.09340 2.11364 2.10585 2.08165 2.09550 1.93760 1.87246 1.83867 1.96681 1.93337 1.90959 2.11387 2.07423 2.09488 2.11793 2.09207 2.07279 2.10478 2.07626 2.10212 2.11286 2.06948 2.10084 2.10815 2.08883 2.08616 2.08359 2.10507 2.09448 2.03471 2.15926 2.08902 2.09518 2.09355 2.09446 2.09151 2.11319 2.07846 2.10213 2.08337 2.09767 2.10581 2.08120 2.09616 2.08270 2.10001 2.10048 -2.91406 1.21318 -0.82029 2.92415 -0.23915 -0.44460 2.71790 3.12937 0.00868 0.08685 -3.05805 -3.00720 0.13109 3.06943 -0.09323 -0.11794 3.00259 -1.84264 0.25825 2.40410 1.34593 -2.83636 -0.69051 -0.02512 3.11912 3.11959 -0.01936 -3.12308 0.04914 0.01528 -3.09569 -0.03145 3.13158 3.10746 -0.01269 0.00844 -3.13769 -3.13044 0.00661 -3.12511 0.00898 0.03727 -3.11183 0.02603 -3.10795 -3.13726 0.01195 0.00001 -3.13201 3.11130 -0.02072 0.00722 3.13891 -3.12975 0.00193 -0.01160 3.13984 3.12044 -0.01131 3.11921 -0.02322 -0.00160 3.13916 -3.12510 0.00777 -0.00586 3.12701 0.00725 -3.13920 -3.13350 0.00322 0.00778 -3.14021 -3.12527 0.00993 -0.00537 3.13733 3.14113 0.00064 -0.00216 3.13833 -3.13731 0.00318 0.00000 -0.00004 -0.00005 0.00002 0.00000 -0.00005 0.00003 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00005 0.00001 0.00001 0.00001 0.00000 0.00004 0.00001 0.00001 0.00004 0.00001 0.00002 0.00001 0.00001 0.00006 0.00006 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00004 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00008 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00006 0.00001 -0.00007 0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -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 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00025 0.00001 0.00004 0.00006 0.00007 0.00002 -0.00005 0.00013 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00004 0.00000 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00006 0.00009 -0.00001 0.00003 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00013 -0.00017 -0.00020 0.00000 0.00008 -0.00008 -0.00002 0.00004 -0.00001 0.00004 0.00002 -0.00005 0.00002 -0.00007 0.00004 0.00003 0.00019 0.00005 -0.00005 -0.00006 -0.00014 -0.00004 0.00000 0.00004 0.00000 0.00005 -0.00004 -0.00001 -0.00004 0.00005 0.00000 -0.00004 0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00009 0.00003 -0.00012 0.00005 -0.00006 0.00000 0.00008 -0.00006 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00018 -0.00026 -0.00020 -0.00017 -0.00023 -0.00017 0.00007 0.00105 0.00130 -0.00015 0.00001 -0.00004 0.00012 0.00029 0.00004 0.00019 -0.00006 -0.00022 0.00001 -0.00026 -0.00011 0.00011 -0.00016 0.00011 0.00008 -0.00004 -0.00007 -0.00011 -0.00012 0.00005 0.00004 0.00003 0.00004 0.00006 0.00008 0.00004 0.00005 0.00001 0.00001 -0.00015 -0.00012 0.00010 0.00013 -0.00013 -0.00016 -0.00015 -0.00018 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00004 -0.00004 0.00001 -0.00002 0.00003 -0.00002 -0.00008 0.00004 -0.00002 0.00004 0.00000 -0.00002 -0.00006 -0.00003 -0.00001 0.00003 0.00005 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00009 -0.00024 -0.00016 0.00001 -0.00004 -0.00011 0.00009 0.00003 -0.00004 -0.00007 0.00006 0.00002 0.00015 0.00004 0.00003 0.00000 -0.00001 0.00006 0.00003 0.00002 0.00004 0.00001 0.00003 0.00001 0.00000 0.00011 0.00009 -0.00006 0.00004 -0.00005 0.00005 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00011 0.00009 -0.00005 0.00013 0.00000 -0.00023 0.00022 0.00007 -0.00012 0.00005 0.00001 0.00001 -0.00002 0.00016 -0.00011 -0.00006 0.00038 -0.00013 -0.00001 -0.00021 0.00000 -0.00003 -0.00004 -0.00003 0.00007 -0.00005 0.00000 0.00005 0.00003 -0.00010 0.00007 -0.00001 -0.00005 0.00006 0.00004 0.00000 -0.00004 -0.00004 0.00007 -0.00003 0.00019 0.00005 -0.00024 0.00014 -0.00013 -0.00001 0.00013 -0.00011 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00008 0.00005 -0.00009 0.00000 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0.00002 -0.00014 -0.00003 -0.00021 -0.00005 0.00000 -0.00015 0.00013 0.00005 -0.00009 0.00004 0.00004 0.00003 -0.00007 0.00018 -0.00017 -0.00002 0.00041 0.00006 0.00004 -0.00026 -0.00006 -0.00017 -0.00008 -0.00003 0.00011 -0.00005 0.00005 0.00000 0.00002 -0.00014 0.00012 -0.00001 -0.00009 0.00010 0.00006 0.00001 -0.00007 -0.00006 0.00011 -0.00005 0.00028 0.00009 -0.00036 0.00019 -0.00019 -0.00001 0.00021 -0.00017 -0.00004 0.00005 -0.00005 0.00000 0.00002 -0.00009 0.00006 -0.00012 0.00000 0.00011 -0.00030 -0.00028 -0.00013 -0.00011 0.00004 0.00021 0.00056 0.00097 0.00131 -0.00024 -0.00034 0.00020 0.00010 0.00057 0.00022 0.00014 -0.00021 -0.00009 0.00011 -0.00035 0.00035 0.00054 0.00008 0.00011 0.00007 0.00021 0.00016 -0.00005 -0.00008 -0.00014 -0.00018 0.00004 -0.00007 0.00008 -0.00003 -0.00008 0.00001 -0.00012 -0.00003 -0.00041 -0.00001 -0.00007 0.00033 -0.00006 -0.00046 0.00005 -0.00036 0.00003 0.00004 0.00007 0.00007 -0.00004 0.00005 -0.00013 -0.00004 0.00006 -0.00003 0.00005 -0.00003 0.00001 0.00004 -0.00015 -0.00011 -0.00013 -0.00010 0.00004 0.00007 0.00014 0.00007 0.00010 0.00004 0.00007 0.00004 0.00005 0.00002 -0.00002 -0.00006 0.00004 0.00001 -0.00008 -0.00005 -0.00005 -0.00002 3.65489 3.47923 2.63989 1.93144 1.92292 2.72946 2.68423 2.83784 2.74425 2.71652 2.71044 2.70506 2.71895 2.07643 2.08770 2.62394 2.07226 2.64238 2.06887 2.07309 2.63971 2.07297 2.70057 2.07107 2.06962 2.68198 2.67601 2.66709 2.07114 2.67283 2.06750 2.67494 2.07077 2.66958 2.07104 2.06965 1.78941 2.07628 2.07873 2.04696 2.08683 2.13015 2.06525 2.08537 2.14751 2.05030 2.07619 2.09342 2.11357 2.10603 2.08147 2.09549 1.93802 1.87252 1.83871 1.96655 1.93331 1.90941 2.11379 2.07420 2.09499 2.11788 2.09212 2.07279 2.10480 2.07612 2.10224 2.11285 2.06939 2.10094 2.10821 2.08884 2.08609 2.08353 2.10518 2.09443 2.03499 2.15934 2.08865 2.09537 2.09337 2.09445 2.09172 2.11301 2.07842 2.10218 2.08333 2.09767 2.10583 2.08111 2.09622 2.08258 2.10002 2.10059 -2.91436 1.21290 -0.82041 2.92404 -0.23911 -0.44438 2.71846 3.13033 0.00999 0.08661 -3.05839 -3.00700 0.13119 3.07000 -0.09301 -0.11779 3.00238 -1.84273 0.25836 2.40375 1.34628 -2.83582 -0.69043 -0.02501 3.11919 3.11980 -0.01919 -3.12312 0.04906 0.01513 -3.09587 -0.03141 3.13151 3.10754 -0.01272 0.00837 -3.13768 -3.13057 0.00658 -3.12552 0.00897 0.03720 -3.11150 0.02596 -3.10842 -3.13722 0.01159 0.00004 -3.13197 3.11137 -0.02064 0.00719 3.13896 -3.12987 0.00190 -0.01154 3.13982 3.12049 -0.01134 3.11922 -0.02317 -0.00174 3.13905 -3.12522 0.00767 -0.00581 3.12708 0.00739 -3.13913 -3.13340 0.00326 0.00785 -3.14017 -3.12522 0.00995 -0.00539 3.13727 3.14117 0.00065 -0.00225 3.13828 -3.13736 0.00317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000019 0.002844 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.605885e-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 R36 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 7 14 6 28 29 4 6 7 5 9 8 11 10 20 21 10 22 12 23 24 13 25 13 26 27 15 16 17 30 18 31 19 32 19 33 34 1.9342 1.8413 1.397 1.022 1.0176 1.4444 1.4204 1.5016 1.4522 1.4376 1.4343 1.4314 1.4387 1.0988 1.1047 1.3885 1.0966 1.3982 1.0948 1.097 1.3968 1.097 1.4291 1.0959 1.0952 1.4192 1.416 1.4114 1.096 1.4144 1.094 1.4155 1.0958 1.4126 1.0959 1.0952 -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 = 0.0001|-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 = 0.0001|-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 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 7 6 6 28 4 4 6 3 3 5 4 4 8 2 2 3 1 1 1 3 3 20 5 5 10 4 4 12 6 6 8 5 5 13 9 9 13 11 11 12 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 28 29 29 6 7 7 5 9 9 8 11 11 3 10 10 3 20 21 20 21 21 10 22 22 12 23 23 8 24 24 13 25 25 13 26 26 12 27 27 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 18 34 34 102.5337 118.9635 119.1143 117.2855 119.5664 122.0572 118.3221 119.4804 123.0481 117.4713 118.9545 119.9427 121.1026 120.6561 119.2696 120.0635 111.0165 107.2841 105.3481 112.6898 110.774 109.4114 121.1159 118.8448 120.0279 121.3485 119.8666 118.7622 120.595 118.9608 120.4428 121.0579 118.5723 120.3693 120.7881 119.6812 119.5284 119.3809 120.6116 120.005 116.5803 123.7163 119.6918 120.0447 119.9517 120.0036 119.8346 121.0767 119.0868 120.4431 119.3685 120.1878 120.6539 119.244 120.1011 119.3297 120.3219 120.3484 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 7 7 28 28 29 29 6 6 7 7 4 4 7 7 4 4 4 6 6 6 3 3 9 9 3 3 5 5 4 4 11 11 4 4 8 8 2 2 3 3 5 5 22 22 4 4 23 23 5 5 25 25 9 9 26 26 1 1 16 16 1 1 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 1 1 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 14 14 6 6 6 6 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 5 5 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 20 21 15 16 3 10 3 10 5 9 5 9 2 10 2 10 1 20 21 1 20 21 8 11 8 11 12 23 12 23 10 22 10 22 13 25 13 25 8 24 8 24 6 24 6 24 13 26 13 26 12 27 12 27 11 27 11 27 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 -166.9633 69.5103 -46.9989 167.5415 -13.7023 -25.4734 155.7243 179.2995 0.4973 4.976 -175.2132 -172.2999 7.511 175.8655 -5.3418 -6.7572 172.0355 -105.5753 14.7968 137.745 77.1163 -162.5116 -39.5634 -1.4393 178.7123 178.7394 -1.109 -178.9391 2.8156 0.8753 -177.37 -1.8021 179.4264 178.0445 -0.727 0.4839 -179.7762 -179.3612 0.3788 -179.0553 0.5148 2.1352 -178.2946 1.4911 -178.0726 -179.7518 0.6845 0.0003 -179.4511 178.2645 -1.1869 0.4139 179.8462 -179.3214 0.1108 -0.6645 179.8998 178.7878 -0.6479 178.7175 -1.3303 -0.0915 179.8607 -179.055 0.4452 -0.3355 179.1647 0.4156 -179.8631 -179.5366 0.1847 0.4455 -179.9209 -179.0647 0.569 -0.3076 179.7556 179.9735 0.0367 -0.124 179.8128 -179.7545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.25359999999984 AuxInfo=1/0/N:19,17,18,13,12,11,15,16,9,8,10,7,5,14,4,3,6,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:34SNC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s1s3;s5;s4;s6s8;s5;s9;s11s12;s1;s14;s14;s15;s16;s17s18;s7;s7;s8;s9;s10;s11;s12;s13;s2;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.390656 0.000000 2.629925 2.462104 0.000000 3.576628 3.761190 1.437311 0.000000 4.739300 4.237014 2.472061 1.420435 0.000000 3.268775 1.414820 1.397855 2.445698 2.825187 0.000000 1.832250 2.912999 1.488662 2.535139 3.834047 2.508939 0.000000 5.116284 3.693112 2.837299 2.462456 1.431272 2.433385 4.325713 0.000000 3.922608 4.974658 2.514301 1.433683 2.445913 3.773469 2.950122 3.759140 0.000000 4.528625 2.436004 2.462383 2.829078 2.432416 1.438805 3.832286 1.366179 4.261626 0.000000 5.869307 5.666185 3.779671 2.466480 1.429394 4.254560 5.001410 2.486107 2.804697 3.735543 0.000000 5.193754 6.187005 3.765775 2.443566 2.809594 4.889043 4.322238 4.240854 1.372218 5.075783 2.419805 0.000000 6.058869 6.487305 4.274474 2.837352 2.434771 5.091343 5.197074 3.740943 2.428806 4.866767 1.372561 1.423986 0.000000 1.760291 4.425458 4.106846 5.124582 6.385222 4.695527 2.867489 6.767402 5.260089 6.065169 7.500976 6.533477 7.567419 0.000000 2.677252 5.160085 5.212196 6.244456 7.408504 5.596681 4.140526 7.671146 6.442727 6.890982 8.532780 7.671773 8.649806 1.400568 0.000000 2.784955 5.045644 4.582409 5.544334 6.901626 5.316232 3.128326 7.396254 5.491324 6.737984 7.966458 6.748947 7.906567 1.394757 2.434736 0.000000 3.991533 6.295670 6.457826 7.506531 8.722104 6.851575 5.259316 9.002345 7.612764 8.185381 9.838990 8.834440 9.891831 2.412682 1.396902 2.803371 0.000000 4.066377 6.201885 5.965619 6.941037 8.300957 6.626359 4.511784 8.772411 6.834722 8.058620 9.358204 8.054885 9.256629 2.410315 2.801520 1.400506 2.422174 0.000000 4.542699 6.749911 6.777909 7.808752 9.117210 7.297592 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3.759134 1.444417 0.000000 5.074528 4.258543 2.501955 1.452201 0.000000 3.471130 1.397029 1.420411 2.475606 2.862160 0.000000 1.934170 2.851557 1.501635 2.577537 3.891666 2.509248 0.000000 5.445010 3.718421 2.857558 2.486494 1.434259 2.455893 4.352864 0.000000 4.140340 4.976358 2.533304 1.437553 2.470121 3.811275 3.030496 3.781104 0.000000 4.795957 2.446835 2.476890 2.856275 2.458327 1.438721 3.834170 1.388517 4.291889 0.000000 6.216680 5.689595 3.810279 2.496610 1.431443 4.293443 5.069989 2.495443 2.830153 3.766560 0.000000 5.463344 6.213511 3.808037 2.472460 2.836515 4.946811 4.426288 4.270670 1.398241 5.122709 2.439679 0.000000 6.389031 6.524902 4.321477 2.877601 2.462371 5.152550 5.293060 3.774671 2.458223 4.920243 1.396835 1.429056 0.000000 1.841251 4.473956 4.284214 5.339322 6.671321 4.886102 2.945661 7.051959 5.455261 6.304901 7.802905 6.778520 7.859837 0.000000 2.782551 5.343586 5.491481 6.559638 7.838589 5.932201 4.271072 8.138103 6.688981 7.314298 8.976643 7.977411 9.048255 1.419151 0.000000 2.879171 5.005794 4.639346 5.633252 7.015842 5.358800 3.148832 7.477405 5.622378 6.785356 8.099256 6.917010 8.068188 1.415987 2.451480 0.000000 4.114283 6.483040 6.707579 7.784891 9.104429 7.156411 5.380195 9.418260 7.836147 8.565256 10.234643 9.111614 10.249082 2.451885 1.411401 2.827204 0.000000 4.180817 6.205813 6.033369 7.027520 8.411313 6.689725 4.545146 8.856471 6.955672 8.119288 9.480546 8.207790 9.402811 2.449171 2.822634 1.414433 2.440927 0.000000 4.678026 6.863233 6.944926 7.995223 9.365087 7.490744 5.499980 9.745048 7.960443 8.928169 10.468120 9.222365 10.416366 2.839167 2.453612 2.456345 1.415496 1.412643 0.000000 2.492221 3.923049 2.176036 2.715536 4.138297 3.430120 1.098775 4.889324 2.635338 4.622852 5.094140 3.963977 5.037031 3.176130 4.562147 3.068185 5.546367 4.407828 5.492407 0.000000 2.468311 2.606259 2.156875 3.393153 4.562706 2.688919 1.104732 4.793005 3.973736 4.055585 5.812584 5.342969 6.141643 2.941141 4.250518 2.879932 5.200395 4.158923 5.170886 1.798494 0.000000 6.505889 4.602169 3.953994 3.476714 2.185674 3.451529 5.448010 1.096592 4.653088 2.157409 2.715748 4.899076 4.108093 8.133238 9.192056 8.569155 10.482708 9.943722 10.828322 5.964232 5.856866 0.000000 3.636231 5.140963 2.783237 2.198310 3.470136 4.188805 2.697599 4.676368 1.094783 4.958258 3.924200 2.150992 3.441007 4.710448 5.943425 4.796387 7.009440 6.076043 7.075211 2.010679 3.662596 5.623210 0.000000 5.508113 2.665554 3.461450 3.953079 3.454794 2.191300 4.695165 2.162166 5.388589 1.097007 4.654805 6.192926 5.895021 6.941470 7.846277 7.462101 9.070340 8.739776 9.477124 5.568718 4.753203 2.493133 6.039094 0.000000 7.155029 6.284881 4.679901 3.481870 2.180440 4.915298 6.029208 2.709947 3.927044 4.093785 1.096955 3.440824 2.168824 8.783881 9.932281 9.110462 11.212575 10.497127 11.475626 6.130889 6.707578 2.467161 5.021063 4.795753 0.000000 5.977960 7.131290 4.692376 3.461398 3.932362 5.923666 5.065739 5.366448 2.161893 6.193841 3.429008 1.095946 2.187941 7.130512 8.294794 7.190121 9.349422 8.394586 9.402806 4.419337 5.992823 5.977263 2.467799 7.271480 4.343479 0.000000 7.419974 7.601984 5.416636 3.972711 3.457741 6.221681 6.361150 4.662897 3.445284 5.894321 2.169923 2.192475 1.095184 8.871422 10.045304 9.057317 11.233029 10.367166 11.387237 6.042207 7.211830 4.811655 4.335063 6.817924 2.509114 2.516902 0.000000 2.640051 1.022040 2.676625 4.086719 4.844268 2.092632 2.567903 4.517560 5.111150 3.340176 6.255325 6.434668 6.935623 3.560780 4.345396 4.209829 5.481826 5.372239 5.926490 3.653770 2.281753 5.463899 5.067551 3.637314 6.952995 7.257330 8.026305 0.000000 4.278067 1.017555 3.361706 4.563181 4.821520 2.090558 3.867460 4.003426 5.862169 2.621244 6.231901 7.033889 7.202321 5.298225 6.028235 5.856498 7.122540 6.974715 7.548411 4.933935 3.548187 4.710873 6.106808 2.399840 6.687842 7.996529 8.252814 1.741692 0.000000 2.876101 5.383021 5.661107 6.700187 7.884436 5.981875 4.649397 8.112335 6.904698 7.278870 9.017675 8.157895 9.148389 2.183617 1.095962 3.444945 2.177199 3.918585 3.445410 5.066845 4.761099 9.123176 6.248955 7.752876 9.925764 8.516268 10.135625 4.392770 5.986816 0.000000 3.061063 4.800025 4.114091 5.004571 6.382936 4.955658 2.639424 6.916107 4.950319 6.330773 7.416024 6.217643 7.357052 2.191172 3.451091 1.094039 3.920996 2.168426 3.438691 2.349183 2.334043 7.998840 4.155772 7.074824 8.430124 6.500553 8.333195 4.179529 5.704038 4.360634 0.000000 4.951536 7.269214 7.636526 8.718347 10.006756 8.009713 6.369841 10.276312 8.784815 9.389104 11.140170 10.042998 11.167542 3.440846 2.170203 3.922960 1.095788 3.437197 2.182719 6.580012 6.211222 11.322171 7.968250 9.837327 12.101510 10.269583 12.143632 6.250612 7.831186 2.496852 5.016769 0.000000 5.050144 6.826465 6.559326 7.485306 8.861001 7.257036 5.081079 9.345201 7.346239 8.655898 9.880417 8.542011 9.750991 3.437675 3.918548 2.171700 3.437210 1.095941 2.179346 4.807101 4.607389 10.421200 6.459591 9.290692 10.898835 8.675528 10.683650 6.080561 7.592600 5.014502 2.481700 4.348124 0.000000 5.772950 7.864940 8.003897 9.049329 10.424639 8.535283 6.548066 10.803665 8.979956 9.971478 11.518278 10.219724 11.438092 3.934366 3.446228 3.448855 2.183666 2.181379 1.095199 6.497507 6.166000 11.885637 8.069491 10.496576 12.531171 10.354329 12.394976 6.934448 8.510764 4.350068 4.340421 2.519418 2.515649 0.000000 0.7739647 0.1637065 0.1445950 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= 222 222 222 222 222 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 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= 11026 NPrTT= 55721 LenC2= 9525 LenP2D= 30267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.20D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1108.25191530479 -1108.35253092217 -0.100615617378 -1108.54704313788 -0.194512215708 -1108.55102817050 -0.003985032619 -1108.57379959765 -0.022771427157 -1108.57496507964 -0.001165481982 -1108.57500306151 -0.000037981874 -1108.57502993483 -0.000026873320 -1108.57504968099 -0.000019746156 -1108.57504961572 0.000000065264 -1108.57504995044 -0.000000334719 -1108.57505008052 -0.000000130080 -1108.57505009984 -0.000000019322 -1108.57505010049 -0.000000000645 -1108.57505010051 -0.000000000028 -1108.57505010054 -0.000000000030 -1108.57505010 16 1.104668019966e+03 -5.396739001628e+03 1.783323872017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.66304327e-01 -5.29089603e-01 2.40319227e-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 32 33 34 16 7 6 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 1 1 -0.013605837 -0.010277330 -0.027136073 -0.003088801 0.007875381 -0.007557342 -0.011132823 0.009224851 0.005537928 0.012088397 0.004609587 0.001448825 -0.016872137 -0.005397102 -0.002910923 0.001083343 -0.017529891 0.008477685 -0.000097901 0.011831023 0.020024300 -0.012270888 0.010079953 -0.004288542 0.014339999 -0.009760048 0.004323439 0.013545612 -0.005666504 0.003550882 -0.001762209 -0.015448302 0.002333193 -0.010688006 0.012304185 -0.004045481 -0.000314937 0.016435845 -0.002749700 0.003496162 0.000143772 0.000104003 0.007451193 -0.004281775 -0.006283055 0.002488136 0.005751293 0.008715429 0.005389071 -0.004268414 -0.006660445 0.001856604 0.004914031 0.007522699 0.011867700 0.001319086 0.001858764 -0.000079207 -0.006920356 0.000040903 0.001355737 -0.002787516 -0.002751213 -0.003456898 -0.001513235 -0.000519916 -0.000149846 0.003703810 -0.001684853 -0.000470800 -0.005584868 0.000853624 -0.004617472 -0.002015396 -0.000584556 0.001702087 0.004178832 -0.000429414 -0.004588316 0.002683292 -0.001408700 0.009102759 0.005455857 -0.000170049 -0.005362781 -0.009869769 0.002606331 -0.002414559 -0.002109965 -0.002225647 -0.003833674 0.001986400 0.002564617 0.002701659 -0.002259540 -0.002854575 0.001425610 0.002670327 0.003488425 0.004913024 0.000522489 0.000809436 0.027136073 0.007379345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1108.59045765546 -1108.59049290545 -0.000035249996 -1108.59049258382 0.000000321629 -1108.59049314473 -0.000000560908 -1108.59049319359 -0.000000048863 -1108.59049320326 -0.000000009668 -1108.59049320364 -0.000000000379 -1108.59049320367 -0.000000000025 -1108.59049320368 -0.000000000014 -1108.59049320 9 1.103718884649e+03 -5.342267288806e+03 1.756696582348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.24306 1.17439 0.81416 0.75159 0.53208 0.91910 0.91707 0.77565 0.07528 0.05469 0.24297 1.17446 0.81402 0.74632 0.63065 0.84458 0.82827 0.88878 0.00005 0.19150 0.03464 1.17438 0.81413 0.75281 0.52999 0.90444 0.81964 0.88942 -0.04286 0.21588 0.19832 1.17436 0.81412 0.75066 0.53254 0.92972 0.81596 0.87603 -0.01137 0.19042 0.09895 1.17443 0.81417 0.75779 0.51277 0.92173 0.80077 0.87664 0.05953 0.19156 0.10327 1.17442 0.81413 0.75500 0.53300 0.91132 0.80444 0.88564 -0.01511 0.21562 0.17182 1.17441 0.81420 0.75489 0.52027 0.93474 0.80489 0.86753 0.13888 0.17233 0.05756 0.51435 0.20674 0.50699 0.19416 0.51588 0.24830 0.51858 0.25511 0.51509 0.26743 0.51674 0.24485 0.51652 0.25979 0.51630 0.25706 0.48663 0.18592 0.49722 0.20313 0.51443 0.24225 0.51847 0.23200 0.51569 0.25568 0.51598 0.25702 0.51557 0.25402 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 N C 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 H H 0.162133 -0.662266 0.249541 0.223208 0.430303 0.269402 -0.894981 -0.457335 -0.402204 -0.431146 -0.439360 -0.258924 -0.256981 -0.153289 -0.256157 -0.171387 -0.212682 -0.250270 -0.239688 0.278910 0.298844 0.235821 0.226303 0.217475 0.238409 0.223688 0.226640 0.327459 0.299657 0.243318 0.249530 0.228629 0.226995 0.230403 0.00000 2.86484674e-01 -6.42502987e-01 4.81765413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7282 -1.6331 1.2245 2.1672 -104.0180 -104.7301 -122.8866 1.7115 1.1902 0.3093 6.5269 5.8148 -12.3417 1.7115 1.1902 0.3093 -20.3318 -14.7938 11.0282 -42.1861 -1.5296 -0.6162 14.1477 4.2959 9.8264 30.3454 -7107.7496 -1298.9112 -519.2414 213.6238 108.5747 224.1298 4.9116 114.5984 119.8765 -1576.7388 -1450.5200 -353.1746 86.7998 49.4567 80.1660 0 -1108.5904932 7.335E-9 3.555E-5 4.8525996,4.3231447,-9.1757443,1.2724876,0.8848772,0.2299883 C01 [X(C17H15N1S1)] 0.2864847 -0.642503 0.4817654 @ 0.000053733 0.000009784 0.000014114 -0.000055272 0.000018313 0.000024763 -0.000061783 0.000042892 0.000003812 0.000021395 0.000003645 0.000001621 0.000017621 0.000019424 0.000003529 0.000096776 -0.000041687 0.000004448 0.000026121 -0.000001543 -0.000053741 -0.000025861 -0.000028493 0.000015265 0.000043195 -0.000057558 0.000014029 -0.000046794 -0.000005784 -0.000001066 -0.000005418 -0.000025436 -0.000000063 -0.000022568 0.000003892 -0.000007662 -0.000018951 0.000026124 -0.000015210 -0.000200020 -0.000025913 -0.000067777 0.000128051 0.000011746 0.000037439 0.000113447 0.000020659 0.000030877 -0.000040024 -0.000007161 -0.000020877 -0.000044732 0.000006251 0.000003349 0.000040266 0.000008934 0.000005722 -0.000011373 0.000016043 0.000003536 0.000003784 -0.000001724 0.000012618 -0.000002548 0.000004926 0.000004325 0.000011667 0.000005285 -0.000004817 0.000013857 -0.000012177 0.000025339 -0.000004563 -0.000015946 0.000004733 -0.000003178 0.000004075 -0.000013637 -0.000001220 0.000005210 -0.000007997 0.000024533 0.000011966 0.000003124 -0.000011591 -0.000000031 0.000003379 -0.000015674 -0.000014888 -0.000010953 -0.000023321 0.000011923 0.000003371 0.000003018 -0.000005895 -0.000007232 -0.000009389 0.000010844 -0.000000408 0.000006816 0.000002302 -0.000007952 250.25359999999984 AuxInfo=1/0/N:19,17,18,13,12,11,15,16,9,8,10,7,5,14,4,3,6,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:34SNC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s1s3;s5;s4;s6s8;s5;s9;s11s12;s1;s14;s14;s15;s16;s17s18;s7;s7;s8;s9;s10;s11;s12;s13;s2;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000259421 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H15NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.25359999999984 0 1 AuxInfo=1/0/N:19,17,18,13,12,11,15,16,9,8,10,7,5,14,4,3,6,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:34SNC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s1s3;s5;s4;s6s8;s5;s9;s11s12;s1;s14;s14;s15;s16;s17s18;s7;s7;s8;s9;s10;s11;s12;s13;s2;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12316.inp" -scrdir="/scratch/" chk=000259421-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259421 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 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000192 0.000048 0.111767 0.029698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.544647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1373.2613523573 228 528 228 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 250.25359999999984 AuxInfo=1/0/N:19,17,18,13,12,11,15,16,9,8,10,7,5,14,4,3,6,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:34SNC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s1s3;s5;s4;s6s8;s5;s9;s11s12;s1;s14;s14;s15;s16;s17s18;s7;s7;s8;s9;s10;s11;s12;s13;s2;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.381809 0.000000 2.842390 2.448028 0.000000 3.836468 3.759135 1.444418 0.000000 5.074529 4.258543 2.501955 1.452201 0.000000 3.471130 1.397030 1.420410 2.475606 2.862160 0.000000 1.934170 2.851558 1.501635 2.577537 3.891665 2.509248 0.000000 5.445010 3.718421 2.857558 2.486494 1.434259 2.455893 4.352864 0.000000 4.140341 4.976358 2.533304 1.437552 2.470120 3.811275 3.030495 3.781103 0.000000 4.795956 2.446835 2.476889 2.856275 2.458326 1.438721 3.834169 1.388517 4.291889 0.000000 6.216680 5.689595 3.810279 2.496609 1.431443 4.293443 5.069988 2.495443 2.830152 3.766560 0.000000 5.463345 6.213512 3.808037 2.472459 2.836515 4.946811 4.426287 4.270670 1.398241 5.122708 2.439678 0.000000 6.389031 6.524902 4.321478 2.877600 2.462371 5.152550 5.293059 3.774671 2.458223 4.920243 1.396835 1.429055 0.000000 1.841250 4.473956 4.284214 5.339322 6.671321 4.886102 2.945661 7.051959 5.455261 6.304901 7.802905 6.778520 7.859837 0.000000 2.782550 5.343587 5.491481 6.559638 7.838589 5.932201 4.271072 8.138103 6.688981 7.314298 8.976642 7.977411 9.048255 1.419150 0.000000 2.879171 5.005795 4.639347 5.633253 7.015843 5.358800 3.148833 7.477405 5.622378 6.785356 8.099256 6.917011 8.068188 1.415987 2.451480 0.000000 4.114282 6.483040 6.707579 7.784891 9.104429 7.156411 5.380195 9.418260 7.836147 8.565256 10.234642 9.111614 10.249082 2.451885 1.411401 2.827204 0.000000 4.180817 6.205813 6.033370 7.027521 8.411313 6.689726 4.545146 8.856472 6.955672 8.119288 9.480546 8.207791 9.402812 2.449171 2.822634 1.414433 2.440927 0.000000 4.678025 6.863233 6.944926 7.995223 9.365087 7.490744 5.499980 9.745048 7.960443 8.928169 10.468119 9.222365 10.416366 2.839167 2.453612 2.456345 1.415495 1.412643 0.000000 2.492221 3.923049 2.176036 2.715537 4.138297 3.430120 1.098775 4.889325 2.635338 4.622852 5.094140 3.963978 5.037031 3.176130 4.562147 3.068185 5.546367 4.407829 5.492407 0.000000 2.468311 2.606259 2.156874 3.393153 4.562706 2.688919 1.104732 4.793005 3.973736 4.055584 5.812584 5.342969 6.141642 2.941141 4.250518 2.879932 5.200396 4.158924 5.170886 1.798494 0.000000 6.505889 4.602169 3.953994 3.476714 2.185674 3.451529 5.448011 1.096592 4.653088 2.157409 2.715749 4.899076 4.108094 8.133239 9.192056 8.569156 10.482708 9.943723 10.828322 5.964233 5.856866 0.000000 3.636231 5.140963 2.783237 2.198309 3.470135 4.188804 2.697598 4.676368 1.094784 4.958257 3.924199 2.150993 3.441007 4.710448 5.943424 4.796387 7.009440 6.076043 7.075211 2.010679 3.662595 5.623210 0.000000 5.508113 2.665554 3.461450 3.953079 3.454795 2.191300 4.695165 2.162166 5.388589 1.097008 4.654806 6.192926 5.895021 6.941470 7.846277 7.462101 9.070340 8.739776 9.477124 5.568718 4.753203 2.493133 6.039094 0.000000 7.155030 6.284882 4.679901 3.481870 2.180440 4.915298 6.029208 2.709948 3.927044 4.093785 1.096956 3.440824 2.168825 8.783881 9.932281 9.110463 11.212575 10.497128 11.475627 6.130889 6.707578 2.467161 5.021063 4.795753 0.000000 5.977960 7.131290 4.692376 3.461397 3.932362 5.923665 5.065738 5.366448 2.161893 6.193841 3.429008 1.095946 2.187940 7.130512 8.294794 7.190121 9.349421 8.394585 9.402805 4.419337 5.992822 5.977263 2.467799 7.271480 4.343479 0.000000 7.419975 7.601984 5.416636 3.972710 3.457741 6.221680 6.361149 4.662897 3.445284 5.894321 2.169923 2.192475 1.095184 8.871422 10.045304 9.057316 11.233028 10.367166 11.387237 6.042207 7.211829 4.811655 4.335063 6.817924 2.509113 2.516902 0.000000 2.640051 1.022041 2.676624 4.086720 4.844268 2.092632 2.567903 4.517560 5.111150 3.340176 6.255325 6.434667 6.935622 3.560780 4.345397 4.209830 5.481826 5.372239 5.926490 3.653770 2.281753 5.463899 5.067550 3.637314 6.952995 7.257329 8.026305 0.000000 4.278066 1.017554 3.361705 4.563181 4.821519 2.090558 3.867460 4.003426 5.862169 2.621245 6.231901 7.033889 7.202320 5.298225 6.028235 5.856498 7.122540 6.974715 7.548411 4.933934 3.548186 4.710874 6.106808 2.399839 6.687843 7.996528 8.252814 1.741691 0.000000 2.876101 5.383021 5.661107 6.700187 7.884436 5.981876 4.649397 8.112335 6.904698 7.278870 9.017675 8.157895 9.148389 2.183617 1.095962 3.444945 2.177199 3.918585 3.445409 5.066845 4.761100 9.123176 6.248955 7.752876 9.925765 8.516268 10.135625 4.392770 5.986816 0.000000 3.061062 4.800026 4.114091 5.004571 6.382937 4.955659 2.639424 6.916108 4.950320 6.330773 7.416023 6.217644 7.357052 2.191172 3.451091 1.094039 3.920996 2.168426 3.438691 2.349183 2.334043 7.998841 4.155772 7.074824 8.430125 6.500553 8.333195 4.179529 5.704038 4.360634 0.000000 4.951536 7.269214 7.636526 8.718347 10.006756 8.009713 6.369842 10.276312 8.784816 9.389104 11.140170 10.042999 11.167542 3.440846 2.170203 3.922960 1.095788 3.437197 2.182718 6.580012 6.211222 11.322171 7.968250 9.837327 12.101511 10.269583 12.143632 6.250612 7.831186 2.496852 5.016770 0.000000 5.050143 6.826465 6.559326 7.485306 8.861001 7.257036 5.081079 9.345201 7.346239 8.655898 9.880416 8.542011 9.750991 3.437675 3.918548 2.171700 3.437210 1.095941 2.179347 4.807100 4.607389 10.421200 6.459591 9.290691 10.898834 8.675527 10.683650 6.080562 7.592599 5.014502 2.481700 4.348124 0.000000 5.772949 7.864940 8.003897 9.049329 10.424639 8.535283 6.548066 10.803665 8.979956 9.971478 11.518277 10.219724 11.438091 3.934366 3.446228 3.448855 2.183667 2.181379 1.095200 6.497506 6.166000 11.885638 8.069491 10.496576 12.531171 10.354329 12.394976 6.934448 8.510764 4.350068 4.340420 2.519418 2.515649 0.000000 C17H15NS 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 0 250.25359999999984 AuxInfo=1/0/N:19,17,18,13,12,11,15,16,9,8,10,7,5,14,4,3,6,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:34SNC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s1s3;s5;s4;s6s8;s5;s9;s11s12;s1;s14;s14;s15;s16;s17s18;s7;s7;s8;s9;s10;s11;s12;s13;s2;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7739647 0.1637065 0.1445950 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= 11026 NPrTT= 55721 LenC2= 9525 LenP2D= 30267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.20D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1108.28320055974 -1108.36710594424 -0.083905384506 -1108.56038905690 -0.193283112653 -1108.56352986029 -0.003140803391 -1108.58853028509 -0.025000424801 -1108.59030099051 -0.001770705426 -1108.59033926604 -0.000038275529 -1108.59038083150 -0.000041565461 -1108.59048580699 -0.000104975486 -1108.59048560308 0.000000203911 -1108.59048625445 -0.000000651375 -1108.59048639863 -0.000000144174 -1108.59048644137 -0.000000042745 -1108.59048644255 -0.000000001180 -1108.59048644275 -0.000000000199 -1108.59048644272 0.000000000025 -1108.59048644 16 1.103719009612e+03 -5.342267705814e+03 1.756696857402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789249. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 7.20D+02 1.43D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.34D+02 2.01D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 5.91D-01 6.81D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.81D-04 1.17D-03. 74 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 6.74D-08 2.80D-05. 11 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.15D-11 2.30D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.44D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.506 -14.382 210.944 -7.318 -6.374 128.058 577.033 -44.072 467.643 -19.429 -17.902 253.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2468.700S 2018-02-21T03:25:59.000+01:00 -88.08829 -14.00869 -9.95223 -9.94123 -9.93497 -9.91548 -9.91176 -9.91145 -9.91143 -9.91094 -9.91011 -9.90831 -9.90698 -9.90694 -9.90648 -9.90110 -9.90041 -9.89806 -9.89761 -7.68920 -5.71243 -5.70731 -5.69881 -0.84620 -0.78603 -0.78380 -0.73804 -0.72927 -0.70205 -0.68006 -0.66804 -0.66079 -0.63870 -0.59779 -0.56287 -0.55310 -0.55016 -0.53069 -0.51658 -0.48608 -0.47272 -0.46474 -0.45300 -0.43307 -0.41009 -0.40785 -0.40229 -0.39609 -0.39295 -0.38068 -0.37886 -0.36688 -0.36239 -0.35159 -0.34804 -0.33261 -0.32961 -0.31931 -0.30936 -0.30583 -0.29919 -0.28824 -0.28082 -0.25853 -0.25425 -0.23846 -0.23050 -0.20171 -0.18744 -0.17030 -0.06652 -0.04256 -0.03774 -0.02942 -0.01995 0.00621 0.03357 0.05320 0.06771 0.09306 0.09465 0.10618 0.10888 0.12096 0.12560 0.12819 0.13147 0.13753 0.13912 0.14200 0.14606 0.15415 0.15991 0.16371 0.18206 0.19594 0.20785 0.21020 0.21520 0.22182 0.23237 0.23806 0.24395 0.25605 0.25825 0.26221 0.26843 0.27169 0.27878 0.28903 0.29840 0.30485 0.31975 0.32333 0.33298 0.33756 0.34151 0.34227 0.35078 0.35382 0.35877 0.36294 0.36794 0.37067 0.37646 0.38178 0.38395 0.38688 0.39691 0.40137 0.40385 0.40567 0.41183 0.41452 0.41815 0.41827 0.42610 0.42757 0.42915 0.43279 0.44002 0.45347 0.45917 0.47451 0.48105 0.49053 0.50264 0.51251 0.51473 0.54432 0.55658 0.57692 0.58168 0.59074 0.59383 0.60383 0.61503 0.61716 0.63559 0.64640 0.65577 0.67774 0.68283 0.69633 0.71360 0.74211 0.74723 0.76263 0.78814 0.79607 0.83326 0.84620 0.87110 0.88742 0.91753 0.92705 0.93009 0.94722 0.95836 0.97185 0.98719 0.99371 1.00220 1.01602 1.01991 1.03213 1.07121 1.10209 1.11946 1.13120 1.13595 1.15294 1.17174 1.18072 1.21117 1.22457 1.24214 1.28106 1.29313 1.31195 1.39635 1.42752 1.44612 1.48073 1.48855 5.15736 5.16775 5.28777 7.49892 22.27360 22.31058 22.48185 22.54421 22.54584 22.57592 22.58037 22.60905 22.63538 22.64133 22.66985 22.68468 22.69703 22.74797 22.77054 22.77392 22.80902 31.49993 191.75845 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 N C 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 H H 0.162224 -0.662197 0.249706 0.223420 0.430051 0.269209 -0.895015 -0.457218 -0.402352 -0.431201 -0.439295 -0.258918 -0.256948 -0.153385 -0.256256 -0.171284 -0.212634 -0.250340 -0.239683 0.278914 0.298862 0.235790 0.226336 0.217504 0.238405 0.223687 0.226633 0.327452 0.299653 0.243339 0.249515 0.228622 0.227018 0.230385 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 S N C C C C C C C C C C C C C C C C C 0.162224 -0.035092 0.249706 0.223420 0.430051 0.269209 -0.317239 -0.221428 -0.176016 -0.213697 -0.200890 -0.035231 -0.030315 -0.153385 -0.012916 0.078231 0.015988 -0.023322 -0.009298 0.00000 -3.14906504e-01 6.95681919e-01 3.79005572e-01 3.32505631e+02 -1.43824270e+01 2.10943766e+02 -7.31838716e+00 -6.37366401e+00 1.28057849e+02 -6.9426 -3.8790 -0.0015 -0.0006 0.0003 4.0318 15.6531 30.8263 48.1904 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 15.4994 30.8175 48.1764 70.4887 102.8916 129.2271 147.7301 184.4997 217.0764 274.3748 305.2899 325.2920 346.5477 399.9883 406.7872 414.4186 432.3242 441.4898 467.9806 473.6776 511.7916 516.3674 527.2879 550.2442 587.9330 611.7474 637.2331 672.9881 682.9463 693.7307 710.4722 733.5212 742.8743 753.9900 797.6560 820.9455 835.0036 855.2946 867.3941 873.7838 898.7298 944.3323 965.2485 966.3412 971.3867 983.5938 984.0688 987.9187 1018.7105 1033.0437 1040.0069 1072.3639 1081.3331 1103.3385 1152.9484 1162.9344 1172.4793 1175.7736 1191.6518 1208.4749 1236.5360 1242.5161 1273.5579 1311.4050 1324.5807 1374.2460 1374.9091 1406.0127 1423.9219 1427.1893 1440.3777 1462.1380 1469.8804 1477.5634 1525.7356 1578.2103 1583.1246 1592.8333 1610.7529 1633.5252 1645.5873 3012.4714 3108.7438 3115.2203 3118.7608 3125.3709 3128.3819 3132.2432 3141.0483 3145.6302 3146.0781 3158.7082 3162.1615 3169.4881 3487.7336 3648.9831 5.1580 4.4581 4.7367 6.1715 5.4707 4.3427 5.4700 5.1091 4.3106 4.6544 3.9508 3.9719 2.6732 3.1535 6.1259 3.7023 5.5882 1.1651 3.4306 3.3301 2.3835 3.7943 1.9313 2.3715 6.2969 6.4181 4.2825 6.6826 4.7951 2.1996 4.1909 4.7313 1.5656 1.3566 2.4865 1.6036 1.2756 3.4347 2.0820 1.8938 1.3771 1.3415 1.4265 1.4130 2.0090 1.3471 5.8271 1.3232 3.3221 2.1896 2.2001 2.5182 1.6239 1.6840 1.2795 1.1777 1.0506 1.0999 1.1225 1.8328 1.8055 1.1882 1.7585 1.3397 2.6439 6.2260 2.3994 4.3185 3.7428 2.2023 3.3208 1.7331 1.3841 2.7632 3.5769 7.5898 6.0299 5.8649 5.0433 4.1419 1.3357 1.0619 1.1022 1.0863 1.0861 1.0847 1.0877 1.0880 1.0978 1.0935 1.0939 1.0950 1.1003 1.1002 1.0494 1.0989 0.0007 0.0025 0.0065 0.0181 0.0341 0.0427 0.0703 0.1025 0.1197 0.2064 0.2169 0.2476 0.1892 0.2973 0.5972 0.3746 0.6154 0.1338 0.4427 0.4402 0.3678 0.5961 0.3164 0.4230 1.2824 1.4152 1.0246 1.7832 1.3177 0.6237 1.2464 1.4999 0.5090 0.4544 0.9321 0.6368 0.5240 1.4804 0.9229 0.8519 0.6553 0.7048 0.7831 0.7774 1.1169 0.7678 3.3247 0.7609 2.0312 1.3767 1.4020 1.7062 1.1187 1.2078 1.0021 0.9384 0.8510 0.8959 0.9391 1.5770 1.6266 1.0808 1.6805 1.3575 2.7331 6.9277 2.6724 5.0300 4.4711 2.6430 4.0593 2.1829 1.7619 3.5544 4.9058 11.1380 8.9041 8.7670 7.7095 6.5118 2.1310 5.6777 6.2758 6.2113 6.2243 6.2427 6.2722 6.2891 6.3814 6.3750 6.3790 6.4373 6.4823 6.5117 7.5210 8.6205 0.1983 0.0401 0.2660 1.3519 0.0460 3.0992 3.7850 0.1113 2.6999 0.9829 4.3449 6.0919 1.8164 0.1215 1.3231 3.4639 2.7481 40.0220 10.7437 9.9392 82.3899 34.7678 73.1355 46.7419 33.8153 0.0228 11.7279 29.3893 8.3481 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