Gaussian 09 GINC-KIMIK2103 CBGUSER 000161878 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.6753609999999 0 1 AuxInfo=1/0/N:19,14,16,15,18,10,17,12,11,13,1,9,8,7,6,5,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.2,14.1,17.4,18.1/rA:31ClSS1P4OOO1NN2CC3C3C3CC3CC3C3CHHHHHHHHHHHH/rB:;;s2s3;;s4;;;;s2s8;s8s9;s5s11;s5s7s8;s4;s12;s6;s1s15;s9s17;s16;s10;s10;s14;s14;s14;s15;s16;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8409.inp" -scrdir="/scratch/" chk=000161878.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000161878 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 35 32 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 12 14 14 14 15 15 16 16 16 17 18 19 19 19 17 4 10 4 6 14 12 13 16 13 10 11 13 11 18 20 21 12 15 22 23 24 17 25 19 26 27 18 28 29 30 31 1.7167 2.1216 1.8029 1.9577 1.6315 1.8135 1.3822 1.4061 1.4171 1.225 1.4322 1.3849 1.3886 1.3406 1.3562 1.0944 1.0941 1.3742 1.376 1.0934 1.094 1.0942 1.3933 1.0844 1.5138 1.093 1.0936 1.398 1.0864 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 3 3 6 12 4 10 10 11 11 2 2 2 8 8 20 8 8 9 5 5 11 5 5 7 4 4 4 22 22 23 12 12 17 6 6 6 19 19 26 1 1 15 9 9 17 16 16 16 29 29 30 2 4 4 4 4 4 4 5 6 8 8 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 10 3 6 14 6 14 14 13 16 11 13 13 18 8 20 21 20 21 21 9 12 12 11 15 15 7 8 8 22 23 24 23 24 24 17 25 25 19 26 27 26 27 27 15 18 18 17 28 28 29 30 31 30 31 31 105.3519 118.158 105.658 103.4839 113.9679 112.6139 101.0967 102.5237 121.5031 123.9901 128.3786 107.6313 114.1655 110.7104 108.0904 110.7612 108.6467 110.0515 108.5054 129.0899 105.5981 125.312 113.529 126.4105 120.0604 122.3564 110.7179 126.9257 111.2474 110.4109 109.9834 108.6945 107.9688 108.4544 117.126 121.0293 121.8447 109.0077 109.9564 109.7977 109.3133 109.8233 108.9305 120.6663 120.6101 118.7234 124.6126 114.2958 121.0916 110.9604 110.6085 110.6178 108.8273 108.8274 106.885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 4 2 3 14 2 2 2 3 3 3 6 6 6 13 13 12 12 4 4 4 11 11 11 13 13 13 10 10 13 13 10 10 11 11 18 18 11 11 8 8 9 9 5 5 11 11 12 12 25 25 6 6 6 26 26 26 27 27 27 1 1 15 15 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 4 4 4 10 10 10 6 6 6 14 14 14 14 14 14 14 14 14 12 12 13 13 16 16 16 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 18 18 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 3 6 14 8 20 21 16 16 16 22 23 24 22 23 24 22 23 24 11 15 7 8 19 26 27 2 20 21 2 20 21 9 12 9 12 5 7 5 7 8 12 17 28 5 15 5 15 17 25 17 25 1 18 1 18 29 30 31 29 30 31 29 30 31 9 28 9 28 -54.7643 74.1783 -179.9932 -179.999 -61.111 57.6346 167.5473 -61.0805 59.9847 -178.8426 -58.0705 61.5801 52.4327 173.2048 -67.1446 -69.5822 51.1899 170.8406 -0.0523 -179.9827 179.9986 0.0606 -179.9966 -60.1793 59.6579 -90.0046 151.4444 32.775 89.9359 -28.6151 -147.2845 -0.0626 179.9664 179.9863 0.0153 -179.9975 0.068 -0.0492 -179.9837 -179.9506 0.0152 -0.0022 179.95 0.0246 179.9599 -179.9478 -0.0125 179.9224 -0.018 -0.004 -179.9444 -179.8354 0.0155 0.1045 179.9554 179.9687 -59.1498 59.0809 59.7543 -179.3643 -61.1335 -59.7015 61.1799 179.4106 179.838 -0.1112 -0.013 -179.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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= 11935 NPrTT= 57722 LenC2= 9442 LenP2D= 28053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.11D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00592 0.00690 0.00952 0.01060 0.01228 0.01615 0.01777 0.01865 0.02137 0.02165 0.02176 0.02191 0.02282 0.02304 0.02406 0.02517 0.04769 0.05605 0.05677 0.05711 0.05824 0.06319 0.06361 0.06885 0.07244 0.07828 0.09272 0.10712 0.11420 0.11681 0.13202 0.13706 0.14355 0.14683 0.15801 0.15956 0.16008 0.16013 0.16046 0.16124 0.16170 0.16592 0.20893 0.21916 0.23215 0.23409 0.23914 0.23995 0.24592 0.24990 0.25014 0.25031 0.25191 0.25875 0.27034 0.28041 0.31070 0.33173 0.33998 0.34237 0.34271 0.34276 0.34380 0.34405 0.34433 0.34475 0.34640 0.34849 0.35251 0.35554 0.36957 0.38104 0.40280 0.42265 0.42874 0.43763 0.44432 0.45480 0.46319 0.47763 0.48643 0.49436 0.50291 0.53965 0.56190 0.93782 RFO step: Lambda=-9.86674643D-08. 1 2 3 0.00115807 0.00000112 0.00000000 0.00000087 0.00000008 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.42827 4.43681 3.58268 3.92592 3.29100 3.49982 2.65402 2.77002 2.81892 2.33082 2.75140 2.66059 2.66938 2.53995 2.59666 2.07767 2.09521 2.68410 2.63408 2.08042 2.08023 2.07837 2.68228 2.06329 2.88310 2.09150 2.09236 2.66893 2.06632 2.08931 2.08458 2.08456 1.71976 1.98138 1.73693 1.84853 2.04904 2.07264 1.72934 1.86012 2.06298 2.22569 2.13451 1.92231 2.01117 1.97480 1.87125 1.86370 1.88447 1.93639 1.93267 2.24001 1.86105 2.18212 1.92200 2.25463 2.10656 2.15586 1.85900 2.26827 1.90312 1.89436 1.86926 1.92795 1.93712 1.93041 1.99741 2.14540 2.14037 1.85326 1.89817 1.89477 1.95701 1.95419 1.90422 2.07750 2.07576 2.12992 2.13904 2.03767 2.10648 1.91367 1.93508 1.93327 1.89241 1.89285 1.89555 0.34490 2.53680 -1.95965 1.94874 -2.25869 -0.18660 -1.35864 0.78590 3.04031 -3.03067 -0.92953 1.15509 1.00035 3.10149 -1.09707 -1.23834 0.86280 2.94742 -0.00006 3.14109 -3.13852 0.01361 -3.08427 -0.97505 1.09486 -1.25418 2.96090 0.84008 1.84407 -0.22404 -2.34485 -0.01493 3.12509 -3.11750 0.02252 -3.12752 0.02553 -0.02254 3.13051 -3.12458 0.01885 -0.00980 3.12901 -0.01356 3.12842 3.12652 -0.01468 -3.14081 0.00196 0.00031 -3.14011 -3.13692 0.00791 0.00350 -3.13485 -3.14006 -1.05105 1.05471 1.07228 -3.12190 -1.01613 -1.07488 1.01412 3.11989 3.14147 0.00276 -0.00337 3.14111 -0.00001 0.00012 0.00000 -0.00007 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00007 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 0.00067 0.00008 -0.00011 -0.00004 -0.00006 0.00001 0.00003 0.00001 0.00000 0.00013 0.00004 -0.00007 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00002 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00024 -0.00002 -0.00024 0.00041 0.00010 -0.00032 0.00013 -0.00001 -0.00016 -0.00011 0.00013 0.00000 -0.00002 -0.00009 0.00008 0.00013 -0.00019 0.00015 -0.00007 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00022 0.00021 -0.00001 -0.00003 -0.00007 0.00012 -0.00002 0.00003 -0.00001 0.00006 0.00001 -0.00001 0.00005 -0.00011 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00008 -0.00008 -0.00003 -0.00008 0.00003 0.00001 0.00004 0.00004 0.00046 0.00041 0.00056 0.00004 -0.00020 -0.00018 0.00043 0.00028 0.00003 0.00019 0.00016 0.00040 0.00010 0.00006 0.00031 0.00008 0.00004 0.00028 0.00003 0.00003 -0.00020 -0.00005 0.00094 0.00104 0.00104 0.00010 0.00019 0.00031 0.00045 0.00054 0.00066 0.00016 0.00028 -0.00016 -0.00003 -0.00024 -0.00007 0.00005 0.00022 0.00005 -0.00009 0.00001 -0.00005 0.00000 0.00000 0.00012 0.00012 -0.00006 0.00001 -0.00006 0.00001 0.00002 -0.00001 -0.00005 -0.00008 0.00061 0.00055 0.00057 0.00054 0.00048 0.00049 0.00058 0.00052 0.00053 0.00001 0.00007 0.00004 0.00010 -0.00006 0.00033 -0.00008 -0.00014 -0.00004 -0.00005 0.00001 0.00002 0.00004 0.00003 0.00007 0.00006 -0.00008 0.00000 -0.00002 0.00005 -0.00005 -0.00002 0.00000 0.00003 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00025 0.00004 -0.00011 -0.00012 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00009 -0.00005 0.00002 0.00013 -0.00016 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00012 -0.00002 -0.00005 -0.00009 0.00005 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00010 0.00001 0.00011 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00004 -0.00004 -0.00003 -0.00003 0.00008 -0.00001 0.00000 -0.00001 -0.00060 -0.00056 -0.00046 -0.00005 0.00013 0.00008 0.00016 0.00028 0.00006 -0.00013 -0.00012 -0.00001 -0.00007 -0.00006 0.00005 0.00014 0.00015 0.00026 -0.00010 0.00001 -0.00015 0.00016 0.00063 0.00063 0.00057 0.00007 -0.00001 0.00004 -0.00024 -0.00032 -0.00026 -0.00025 -0.00018 0.00003 0.00009 0.00011 0.00044 -0.00015 0.00018 0.00009 0.00001 -0.00001 0.00001 0.00001 -0.00009 0.00008 -0.00002 -0.00010 -0.00008 0.00002 0.00004 -0.00004 -0.00002 -0.00006 -0.00004 0.00032 0.00028 0.00030 0.00033 0.00028 0.00030 0.00025 0.00020 0.00023 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00101 0.00000 -0.00025 -0.00008 -0.00011 0.00002 0.00005 0.00005 0.00002 0.00020 0.00009 -0.00015 -0.00001 0.00000 0.00003 -0.00005 0.00001 0.00002 0.00008 -0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00023 -0.00002 0.00001 0.00045 -0.00001 -0.00045 0.00013 0.00001 -0.00016 -0.00014 0.00011 0.00003 -0.00001 0.00000 0.00003 0.00015 -0.00006 -0.00001 -0.00011 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00005 0.00000 0.00004 -0.00022 0.00033 -0.00003 -0.00008 -0.00016 0.00016 -0.00002 0.00003 -0.00002 0.00004 0.00001 -0.00011 0.00006 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00012 -0.00013 -0.00006 -0.00011 0.00011 0.00000 0.00003 0.00003 -0.00014 -0.00015 0.00010 -0.00001 -0.00007 -0.00010 0.00058 0.00056 0.00009 0.00006 0.00003 0.00039 0.00003 0.00000 0.00036 0.00022 0.00019 0.00054 -0.00008 0.00003 -0.00035 0.00011 0.00157 0.00167 0.00161 0.00017 0.00018 0.00036 0.00021 0.00022 0.00040 -0.00009 0.00010 -0.00013 0.00006 -0.00013 0.00036 -0.00010 0.00039 0.00015 -0.00008 0.00001 -0.00003 0.00001 -0.00008 0.00019 0.00010 -0.00016 -0.00007 -0.00004 0.00005 -0.00002 -0.00003 -0.00011 -0.00012 0.00094 0.00083 0.00087 0.00087 0.00076 0.00080 0.00083 0.00072 0.00076 0.00003 0.00008 0.00005 0.00009 3.42825 4.43781 3.58269 3.92567 3.29092 3.49972 2.65404 2.77007 2.81897 2.33084 2.75160 2.66068 2.66923 2.53995 2.59666 2.07770 2.09515 2.68411 2.63410 2.08049 2.08019 2.07832 2.68230 2.06329 2.88313 2.09150 2.09237 2.66894 2.06634 2.08931 2.08458 2.08455 1.71953 1.98136 1.73694 1.84897 2.04902 2.07219 1.72947 1.86013 2.06282 2.22555 2.13463 1.92234 2.01116 1.97480 1.87128 1.86385 1.88441 1.93638 1.93257 2.24003 1.86103 2.18213 1.92198 2.25464 2.10656 2.15580 1.85901 2.26831 1.90291 1.89470 1.86923 1.92787 1.93696 1.93057 1.99740 2.14543 2.14036 1.85330 1.89819 1.89467 1.95707 1.95419 1.90422 2.07752 2.07574 2.12993 2.13905 2.03778 2.10635 1.91361 1.93497 1.93338 1.89241 1.89289 1.89558 0.34476 2.53664 -1.95955 1.94873 -2.25876 -0.18671 -1.35805 0.78646 3.04039 -3.03061 -0.92950 1.15548 1.00038 3.10149 -1.09672 -1.23813 0.86299 2.94796 -0.00014 3.14113 -3.13887 0.01372 -3.08270 -0.97338 1.09647 -1.25401 2.96108 0.84044 1.84428 -0.22382 -2.34446 -0.01502 3.12518 -3.11763 0.02257 -3.12766 0.02590 -0.02265 3.13091 -3.12444 0.01877 -0.00979 3.12898 -0.01355 3.12834 3.12672 -0.01458 -3.14097 0.00190 0.00027 -3.14005 -3.13694 0.00789 0.00339 -3.13497 -3.13912 -1.05023 1.05558 1.07315 -3.12115 -1.01534 -1.07405 1.01484 3.12065 3.14150 0.00284 -0.00332 3.14120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000016 0.006047 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.420007e-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 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 12 14 14 14 15 15 16 16 16 17 18 19 19 19 17 4 10 4 6 14 12 13 16 13 10 11 13 11 18 20 21 12 15 22 23 24 17 25 19 26 27 18 28 29 30 31 1.8142 2.3479 1.8959 2.0775 1.7415 1.852 1.4044 1.4658 1.4917 1.2334 1.456 1.4079 1.4126 1.3441 1.3741 1.0995 1.1087 1.4204 1.3939 1.1009 1.1008 1.0998 1.4194 1.0918 1.5257 1.1068 1.1072 1.4123 1.0935 1.1056 1.1031 1.1031 -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 = 0.0001|-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 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 4 2 2 2 3 3 6 12 4 10 10 11 11 2 2 2 8 8 20 8 8 9 5 5 11 5 5 7 4 4 4 22 22 23 12 12 17 6 6 6 19 19 26 1 1 15 9 9 17 16 16 16 29 29 30 2 4 4 4 4 4 4 5 6 8 8 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 10 3 6 14 6 14 14 13 16 11 13 13 18 8 20 21 20 21 21 9 12 12 11 15 15 7 8 8 22 23 24 23 24 24 17 25 25 19 26 27 26 27 27 15 18 18 17 28 28 29 30 31 30 31 31 98.5351 113.5245 99.5187 105.9127 117.4011 118.7535 99.0837 106.5768 118.1998 127.5227 122.2987 110.1402 115.2318 113.1479 107.2148 106.782 107.9722 110.9468 110.7341 128.3434 106.6304 125.0262 110.1227 129.1805 120.6968 123.5215 106.5131 129.962 109.0408 108.539 107.1008 110.4636 110.9887 110.6041 114.4434 122.9223 122.6343 106.1842 108.7574 108.5624 112.1283 111.9667 109.1039 119.0321 118.932 122.0356 122.558 116.7496 120.6922 109.6451 110.8719 110.7684 108.4273 108.4525 108.607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 4 2 3 14 2 2 2 3 3 3 6 6 6 13 13 12 12 4 4 4 11 11 11 13 13 13 10 10 13 13 10 10 11 11 18 18 11 11 8 8 9 9 5 5 11 11 12 12 25 25 6 6 6 26 26 26 27 27 27 1 1 15 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 4 4 4 10 10 10 6 6 6 14 14 14 14 14 14 14 14 14 12 12 13 13 16 16 16 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 18 18 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 3 6 14 8 20 21 16 16 16 22 23 24 22 23 24 22 23 24 11 15 7 8 19 26 27 2 20 21 2 20 21 9 12 9 12 5 7 5 7 8 12 17 28 5 15 5 15 17 25 17 25 1 18 1 18 29 30 31 29 30 31 29 30 31 9 28 9 19.7611 145.3479 -112.2798 111.6543 -129.4136 -10.6916 -77.8441 45.0288 174.1967 -173.6447 -53.2583 66.1817 57.316 177.7025 -62.8575 -70.9519 49.4346 168.8745 -0.0036 179.9714 -179.8238 0.78 -176.7158 -55.8662 62.7309 -71.8594 169.6471 48.1333 105.6571 -12.8364 -134.3502 -0.8556 179.0542 -178.6198 1.29 -179.1938 1.4629 -1.2915 179.3651 -179.0255 1.08 -0.5615 179.2793 -0.7771 179.2454 179.1365 -0.841 -179.955 0.1124 0.0177 -179.9149 -179.7325 0.4535 0.2004 -179.6137 -179.9121 -60.221 60.4306 61.4371 -178.8719 -58.2202 -61.5862 58.1049 178.7565 179.9928 0.1582 -0.193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.6753609999999 AuxInfo=1/0/N:19,14,16,15,18,10,17,12,11,13,1,9,8,7,6,5,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.2,14.1,17.4,18.1/rA:31ClSS1P4OOO1NN2CC3C3C3CC3CC3C3CHHHHHHHHHHHH/rB:;;s2s3;;s4;;;;s2s8;s8s9;s5s11;s5s7s8;s4;s12;s6;s1s15;s9s17;s16;s10;s10;s14;s14;s14;s15;s16;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.547081 0.000000 9.412419 3.500615 0.000000 9.290764 2.121645 1.957731 0.000000 5.167357 4.639743 7.513844 6.588445 0.000000 10.332119 3.005246 3.014854 1.631469 6.911155 0.000000 7.315414 3.857253 6.682158 5.457616 2.306823 5.287353 0.000000 5.775884 2.669832 5.219789 4.439086 2.299294 4.930295 2.339381 0.000000 3.997965 3.844281 5.504305 5.383135 3.587450 6.421297 4.707231 2.460928 0.000000 6.840492 1.802903 3.866455 3.126853 3.693950 3.638462 3.017154 1.432211 3.034384 0.000000 4.415783 3.500150 5.803680 5.300886 2.305487 6.065428 3.428965 1.384859 1.340572 2.487311 0.000000 3.960430 4.534095 7.132992 6.474229 1.382180 7.094698 3.355624 2.197633 2.411462 3.582404 1.374173 0.000000 6.129113 3.552587 6.393685 5.370379 1.406099 5.553450 1.225004 1.388590 3.551648 2.539461 2.238512 2.174948 0.000000 10.212278 3.095895 3.138782 1.813521 7.699426 2.662601 6.612433 5.744746 6.536681 4.625594 6.504058 7.592359 6.568391 0.000000 2.707061 5.683426 8.130290 7.616388 2.462018 8.367018 4.663931 3.508215 2.839969 4.823005 2.382435 1.375989 3.524148 8.657136 0.000000 11.701260 4.373112 3.549777 2.661935 8.294378 1.417063 6.565169 6.326225 7.756888 5.010365 7.457735 8.501515 6.920200 3.143156 9.774325 0.000000 1.716667 5.919999 7.937126 7.699860 3.681351 8.665249 5.696202 4.060004 2.438804 5.142320 2.700090 2.362832 4.486851 8.707640 1.393322 10.044950 0.000000 2.710269 5.096076 6.706937 6.669930 4.062697 7.762139 5.660462 3.607433 1.356199 4.369545 2.263838 2.692576 4.444039 7.709584 2.401694 9.095980 1.398041 0.000000 12.519572 5.293513 4.902039 3.949338 8.634213 2.386838 6.639681 6.889783 8.638157 5.693923 8.150299 9.053326 7.231692 4.472740 10.389102 1.513802 10.822716 9.991619 0.000000 7.707330 2.381900 4.076641 3.244301 4.022567 3.239009 2.747516 2.061833 4.012842 1.094374 3.319645 4.217874 2.696358 4.841084 5.531785 4.540152 5.999704 5.322268 4.980564 0.000000 6.692655 2.417811 3.388743 3.250748 4.325917 3.977607 3.964693 2.079104 2.750417 1.094059 2.656041 3.928095 3.354049 4.863798 5.005232 5.241892 5.063621 4.083627 6.057721 1.776135 0.000000 11.182521 4.100460 3.291744 2.433452 8.716068 2.971993 7.532646 6.701334 7.454740 5.493010 7.479780 8.609235 7.542409 1.093434 9.680305 2.944129 9.689320 8.634376 4.321994 5.608636 5.630348 0.000000 10.459914 3.210155 4.084921 2.422676 7.571398 2.802151 6.344418 5.823846 6.897470 4.840271 6.679237 7.627646 6.441342 1.093951 8.733197 3.299473 8.931198 8.064680 4.367560 4.968671 5.299214 1.777392 0.000000 9.757361 3.238626 3.394840 2.417125 7.757767 3.623342 6.976458 5.849375 6.267576 4.856956 6.395988 7.492682 6.762716 1.094219 8.431311 4.199489 8.352382 7.326695 5.557206 5.293827 5.011373 1.769498 1.775354 0.000000 2.894824 6.567796 9.161507 8.556579 2.761472 9.222540 5.068089 4.342601 3.924267 5.725005 3.371972 2.146538 4.059474 9.558492 1.084414 10.633572 2.170645 3.400897 11.163899 6.344072 5.991971 10.600660 9.555930 9.347988 0.000000 12.144239 4.675881 3.932412 2.924464 8.855578 2.063958 7.181585 6.916226 8.249137 5.637402 7.995705 9.036894 7.516120 2.718359 10.278864 1.092983 10.517246 9.557192 2.140244 5.301945 5.907829 2.284675 2.775144 3.779715 11.137520 0.000000 11.877621 4.836898 3.136508 2.918417 8.771204 2.062493 7.159465 6.680490 7.885005 5.287781 7.727940 8.861270 7.411347 3.581534 10.093990 1.093625 10.252840 9.212129 2.147199 4.852654 5.297160 3.219674 4.013532 4.530487 11.004496 1.779381 0.000000 2.885539 5.646731 6.790904 7.005500 5.145194 8.229957 6.657678 4.496884 2.057206 5.040078 3.229655 3.778369 5.455588 7.979042 3.397373 9.503298 2.168777 1.086439 10.505179 6.025718 4.577165 8.839530 8.445309 7.499546 4.320299 9.928100 9.525688 0.000000 13.568453 6.308453 5.554926 4.800251 9.725369 3.342894 7.714050 7.968213 9.658196 6.745949 9.214820 10.138600 8.322177 5.123009 11.470336 2.161470 11.877845 11.012279 1.093595 6.040117 7.047978 4.760704 5.044838 6.205818 12.253227 2.486492 2.494167 11.486768 0.000000 12.244367 5.374711 4.989452 4.215164 8.273030 2.647717 6.250472 6.575721 8.393161 5.417439 7.857942 8.727260 6.870886 5.112043 10.071801 2.158147 10.541392 9.745152 1.095025 4.568604 5.738348 5.077368 5.083762 6.157110 10.828421 3.056074 2.499139 10.290873 1.779872 0.000000 12.495652 5.227902 5.513880 4.214867 8.359718 2.647332 6.275677 6.809764 8.727817 5.752508 8.114956 8.900602 6.981152 4.550876 10.251601 2.158282 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24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22403 0.97457 1.00954 1.09188 0.92714 1.78535 1.80080 1.80255 0.22808 0.22688 0.22738 0.70958 0.90531 0.92050 0.57219 0.87923 0.95198 0.74107 1.22731 0.97778 1.00827 1.07986 0.85469 1.79297 1.80821 1.79574 0.21108 0.20892 0.21126 0.63776 0.83071 0.66665 0.47599 0.82499 0.52730 0.74108 1.22730 0.97776 1.01002 1.06190 0.95006 1.80392 1.79499 1.79727 0.21096 0.21204 0.21160 0.75631 0.65059 0.68125 0.87661 0.60115 0.64705 0.74227 1.22727 0.95421 1.02580 0.99539 0.60824 1.83016 1.83017 1.83435 0.16472 0.16434 0.16250 0.56969 0.58036 0.64256 0.48173 0.39117 0.40402 1.13242 0.85914 0.96521 0.89098 1.04784 1.11942 1.25932 0.19873 0.26885 0.44126 1.13222 0.85959 0.92061 0.93477 1.01495 1.15558 1.31469 0.22516 0.40782 0.49121 1.13251 0.85917 0.97931 0.83560 1.18967 1.13888 1.06135 0.32814 0.27686 0.36808 1.15906 0.83106 0.82149 0.68071 0.98410 0.98183 1.17001 0.07515 0.06308 0.41274 1.15972 0.83033 0.88898 0.73430 1.05714 1.00326 0.87869 0.09833 0.03739 0.27627 1.17417 0.81427 0.72262 0.82884 0.80859 0.98989 0.89503 0.08244 0.24301 0.12136 1.17415 0.81407 0.76986 0.21206 0.86402 0.91840 0.86489 0.01642 0.07124 0.20477 1.17421 0.81394 0.77290 0.25471 0.97832 0.78021 0.87291 -0.10038 0.00278 0.18456 1.17437 0.81420 0.79400 0.12324 0.81771 0.87809 0.82500 0.13558 0.11043 0.15392 1.17411 0.81434 0.71531 0.78834 0.93476 0.95286 0.89378 0.22647 0.23248 0.14788 1.17428 0.81406 0.75108 0.51580 0.93993 0.92686 0.79054 0.12792 -0.00321 0.20076 1.17434 0.81429 0.74951 0.56830 0.69060 0.95152 0.97522 0.00376 0.11708 0.14884 1.17430 0.81400 0.75067 0.58740 0.83213 0.93420 0.85752 -0.07450 -0.05845 0.24245 1.17435 0.81410 0.76375 0.49562 0.85444 0.96780 0.78892 0.14628 0.17244 0.19946 1.17419 0.81434 0.72821 0.66785 0.92293 0.87344 0.93837 0.19267 0.12332 0.22968 0.50648 0.15806 0.50391 0.16185 0.50259 0.21050 0.50325 0.22197 0.50275 0.20338 0.50974 0.19979 0.52458 0.27343 0.51815 0.25256 0.51535 0.20863 0.51149 0.27823 0.51164 0.25269 0.51196 0.25735 0.9626 -0.7540 1.3014 1.7857 -110.7254 -160.2197 -138.6658 2.3220 8.5534 -8.3590 25.8116 -23.6827 -2.1288 2.3220 8.5534 -8.3590 24.3114 96.0499 -1.3029 -61.5752 65.2669 35.1510 -31.4683 45.7815 6.1268 -28.5148 -10170.1093 -2246.9963 -554.5393 26.4097 109.1808 203.3246 -60.6214 56.7310 -37.4982 -2254.1835 -1956.8325 -426.0404 -93.3299 68.1199 18.4784 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 0 326.6753609999999 AuxInfo=1/0/N:15,18,10,17,12,11,13,1,9,8,7,5,2;19,14,16,6,4,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1;6.1/rA:31ClS1S1POOO1NN2CC3C3C3CC3CC3C3CHHHHHHHHHHHH/rB:;;s3;;s4;;;;s2s8;s8s9;s5s11;s5s7s8;s4;s12;s6;s1s15;s9s17;s16;s10;s10;s14;s14;s14;s15;s16;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.565951 0.000000 7.847523 3.704356 0.000000 7.606417 2.347857 2.077508 0.000000 5.315414 4.839413 6.680486 6.346112 0.000000 9.160959 3.146056 3.267889 1.741522 7.770011 0.000000 7.535503 4.197448 6.447267 6.135177 2.380524 7.257120 0.000000 5.906696 2.807925 4.489185 4.172658 2.306751 5.604392 2.398910 0.000000 4.088704 3.711765 4.080694 3.789548 3.606736 5.458530 4.790690 2.477249 0.000000 7.029799 1.895875 3.518869 3.229248 3.707560 4.502590 2.996495 1.455980 3.130219 0.000000 4.519823 3.525600 4.676480 4.355926 2.315701 5.947252 3.517635 1.407923 1.344086 2.568895 0.000000 4.052997 4.680666 6.070869 5.745403 1.404445 7.291563 3.482550 2.268112 2.452642 3.691204 1.420364 0.000000 6.341429 3.785005 5.821872 5.495496 1.465831 6.804389 1.233417 1.412575 3.620510 2.512599 2.312396 2.301263 0.000000 6.678691 3.365532 3.383455 1.852027 6.618327 2.735201 6.983332 4.815562 3.572702 4.365798 4.487226 5.732668 6.127642 0.000000 2.793779 5.795088 6.877678 6.568733 2.527641 8.148870 4.813734 3.593842 2.905080 4.957545 2.445767 1.393897 3.672172 6.213023 0.000000 10.365979 3.720678 3.644175 2.777284 8.419718 1.491709 7.510446 6.180050 6.470847 4.865860 6.784212 8.128266 7.271115 4.166266 9.126454 0.000000 1.814160 5.875977 6.421007 6.146490 3.727848 7.750203 5.813185 4.092858 2.443686 5.236049 2.707252 2.365383 4.596337 5.508097 1.419404 8.857269 0.000000 2.786561 4.979339 5.129417 4.873884 4.125974 6.497310 5.788252 3.656155 1.374094 4.485820 2.295496 2.746312 4.562409 4.220529 2.477126 7.629689 1.412337 0.000000 11.568156 4.947296 5.051931 4.062001 9.757698 2.412792 8.810073 7.573568 7.800918 6.293597 8.151929 9.470444 8.619312 5.082625 10.433665 1.525673 10.125997 8.893039 0.000000 7.931230 2.457017 4.180653 4.024149 3.974794 5.048919 2.567354 2.077629 4.162626 1.099455 3.416909 4.309031 2.566500 5.340409 5.660280 5.120563 6.120983 5.491739 6.509151 0.000000 7.032628 2.457127 2.574719 2.872366 4.361954 4.298416 3.880253 2.122121 3.038501 1.108735 2.849421 4.114775 3.320174 4.143557 5.247594 4.635832 5.305673 4.378273 6.139877 1.816928 0.000000 7.116806 4.359144 3.558219 2.443842 7.583499 3.008828 7.994516 5.771997 4.316788 5.276200 5.372937 6.620126 7.122502 1.100909 6.991133 4.398078 6.130749 4.791029 5.159700 6.239004 4.891194 0.000000 7.065105 3.386183 4.295848 2.436845 6.841554 2.801360 7.144915 5.163577 4.160541 4.747586 4.907625 6.044893 6.355508 1.100809 6.532122 4.272265 5.922167 4.771224 4.968271 5.653666 4.755263 1.808635 0.000000 5.587306 3.497669 3.571387 2.416099 5.863366 3.689743 6.548597 4.267574 2.624962 4.130137 3.673809 4.846698 5.565277 1.099824 5.201837 5.045975 4.425157 3.134672 6.086414 5.193703 3.925434 1.813558 1.809282 0.000000 2.964570 6.738333 7.950249 7.637652 2.879749 9.193725 5.260234 4.455899 3.996909 5.876094 3.453627 2.188472 4.245895 7.256230 1.091847 10.160612 2.208697 3.476159 11.457503 6.479083 6.230144 8.035873 7.518788 6.243423 0.000000 10.483880 4.241379 3.141969 2.963225 8.660686 2.124130 7.771341 6.363968 6.567307 5.013480 6.944121 8.328335 7.508417 4.477963 9.312683 1.106773 8.992365 7.718665 2.196528 5.258935 4.555020 4.563547 4.826385 5.285688 10.368098 0.000000 10.366558 3.205745 3.898974 3.015752 7.863058 2.121961 6.716369 5.671445 6.376305 4.307561 6.468134 7.744496 6.620795 4.570681 8.852166 1.107227 8.755590 7.628132 2.194865 4.373883 4.256001 5.025229 4.613722 5.318594 9.844791 1.803617 0.000000 2.920772 5.488875 5.125889 4.924212 5.216610 6.483174 6.796997 4.563629 2.106254 5.185224 3.279579 3.839757 5.584167 4.001487 3.465770 7.697429 2.183314 1.093452 8.889999 6.240721 4.922452 4.339646 4.634477 2.929166 4.381695 7.735653 7.851302 0.000000 12.489668 5.629303 5.642934 4.916316 10.383738 3.386832 9.228055 8.186769 8.623352 6.831603 8.887726 10.198154 9.159697 6.104617 11.232160 2.164313 10.993651 9.773993 1.105615 6.891628 6.670306 6.189111 6.033678 7.074713 12.247922 2.543696 2.542512 9.814171 0.000000 11.591503 4.879268 5.689523 4.347233 9.712625 2.664156 8.775394 7.641345 7.927506 6.447512 8.217150 9.465662 8.608831 5.151024 10.418584 2.178018 10.160132 8.993786 1.103112 6.662822 6.469264 5.341538 4.802180 6.156211 11.405509 3.111529 2.537840 9.033067 1.791727 0.000000 11.695419 5.609358 5.203315 4.310484 10.364782 2.664369 9.601858 8.165182 8.080607 6.935978 8.594242 9.945787 9.304456 5.068345 10.809835 2.176706 10.363192 9.069788 1.103103 7.270912 6.668595 4.911356 5.004157 6.127105 11.857033 2.539174 3.109589 8.932870 1.792004 1.791710 0.000000 0.4060750 0.1385177 0.1134866 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= 227 227 227 227 227 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 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 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 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= 11935 NPrTT= 57722 LenC2= 9724 LenP2D= 28899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.19D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 229 230 230 230 230 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2319.14122385419 -2318.94950692708 0.191716927109 -2319.43326876454 -0.483761837461 -2319.32779418676 0.105474577784 -2319.54278979755 -0.214995610797 -2319.59601356924 -0.053223771690 -2319.59754811210 -0.001534542856 -2319.59826690647 -0.000718794368 -2319.59829702352 -0.000030117051 -2319.59829935645 -0.000002332938 -2319.59873446418 -0.000435107722 -2319.59873448432 -0.000000020147 -2319.59873480414 -0.000000319819 -2319.59873516764 -0.000000363500 -2319.59873519117 -0.000000023525 -2319.59873519511 -0.000000003938 -2319.59873519539 -0.000000000284 -2319.59873519546 -0.000000000065 -2319.59873519550 -0.000000000041 -2319.59873520 19 2.313795770906e+03 -9.394644068851e+03 2.805198542014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255863. IVT= 203604 IEndB= 203604 NGot= 2818572288 MDV= 2356850914 LenX= 2356850914 LenY= 2356789957 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78725946e-01 -2.96658282e-01 5.11999090e-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 17 16 16 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.039280729 -0.016544182 0.002916454 -0.017570047 0.005319341 0.055587595 -0.003625703 -0.039712182 -0.043102472 0.004895017 -0.030759619 0.017016520 -0.005003991 -0.003235789 0.000057112 -0.005060460 0.061041502 -0.007751283 0.015342221 0.018671840 0.000363474 -0.001566799 -0.018147631 -0.003425222 0.008413164 0.004435855 -0.000786790 0.002926212 0.019017175 -0.035768366 0.008380024 -0.022852591 -0.004467695 -0.046452284 0.000200717 0.007572936 0.038522320 0.030913660 0.001212920 -0.003561070 -0.005391898 0.024513059 -0.015790048 0.015959378 0.005367672 0.028253710 0.002651565 -0.009349344 0.028799627 0.007178609 -0.003007053 0.003952011 -0.021551641 -0.005256089 -0.005370180 0.006857044 -0.000075428 0.001739585 0.004609060 -0.002761757 -0.003232635 -0.005234133 -0.001529232 0.003037296 -0.001872238 -0.005036856 0.000083902 0.004942965 0.004130860 -0.002054874 -0.004317454 0.002408814 -0.004867725 0.003661318 0.001482966 0.005686180 -0.005220466 0.008081294 0.001931083 -0.008284680 -0.006429111 -0.003855827 -0.005603871 -0.000448282 0.006838040 -0.001333414 -0.001007737 -0.001656606 0.001200207 -0.005627367 0.000148587 0.003401553 0.005118409 0.061041502 0.016692635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2319.66391100410 -2319.66393633785 -0.000025333752 -2319.66393574196 0.000000595884 -2319.66393650296 -0.000000760991 -2319.66393651786 -0.000000014908 -2319.66393652199 -0.000000004125 -2319.66393652232 -0.000000000331 -2319.66393652241 -0.000000000085 -2319.66393652242 -0.000000000010 -2319.66393652 9 2.311892369622e+03 -9.415619028916e+03 2.817092114810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255863. IVT= 203604 IEndB= 203604 NGot= 2818572288 MDV= 2356850914 LenX= 2356850914 LenY= 2356789957 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730805 -88.106652 -88.069290 -76.475814 -18.858528 -18.803951 -18.792177 -14.099711 -14.048666 -10.084131 -10.018399 -10.013719 -10.002418 -9.990689 -9.977413 -9.968758 -9.962353 -9.929784 -9.899164 -9.209677 -7.706723 -7.669748 -7.035756 -7.021511 -7.021213 -6.448658 -5.729459 -5.726198 -5.716024 -5.695840 -5.683366 -5.681567 -4.665997 -4.664850 -4.662720 -1.069345 -0.992506 -0.950708 -0.940592 -0.900836 -0.822797 -0.767117 -0.750087 -0.728439 -0.708429 -0.686222 -0.655766 -0.642585 -0.625598 -0.613286 -0.576639 -0.570639 -0.535088 -0.520273 -0.505433 -0.483169 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18.393130 20.478894 20.497990 20.497970 15.604327 17.454992 17.460476 17.474123 17.449156 17.468398 17.470876 14.668327 14.672194 14.672775 2.316452 2.719264 2.574641 2.088876 1.975836 2.402521 2.072238 1.853071 1.808494 2.076417 1.611784 1.879375 2.176238 1.911341 1.961779 1.672933 1.620443 1.811796 2.003750 1.625804 1.458057 1.413932 1.559422 1.668403 1.221103 1.513310 1.446302 1.473427 2.086269 1.430929 1.459228 1.581217 1.597075 1.662751 2.158315 1.584695 1.413814 1.469886 1.755535 1.432013 1.694924 2.083253 2.371161 1.942761 2.415603 1.920830 1.992976 2.121842 1.896825 1.904733 1.853015 1.802387 2.677617 1.788949 1.794901 2.373485 2.700341 2.605380 2.314001 2.061369 2.699722 2.000752 2.080769 1.727167 2.020267 1.766997 1.653773 1.863967 1.354473 1.546060 1.521531 1.362206 1.328341 1.338697 1.381144 1.683011 1.240010 1.178916 1.806813 1.268785 1.188810 1.316361 1.205156 1.391267 1.543136 1.647795 1.802222 1.367675 1.603325 1.786566 1.405661 1.673500 1.433455 1.864814 1.328744 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212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22400 0.97481 1.01004 1.09189 0.93310 1.79504 1.79255 1.79969 0.22780 0.22797 0.22790 0.82643 0.79493 0.88067 0.81062 0.75612 0.91419 0.74113 1.22722 0.97924 1.00778 1.07785 0.90201 1.79921 1.79474 1.79891 0.21132 0.21239 0.21144 0.70103 0.63378 0.69692 0.66576 0.65806 0.65394 0.74113 1.22722 0.97894 1.00906 1.07493 0.94472 1.80370 1.80151 1.78777 0.21117 0.21178 0.21326 0.74969 0.71889 0.55410 0.90650 0.84975 0.46925 0.74236 1.22712 0.95647 1.02513 1.00110 0.63739 1.82610 1.82931 1.83262 0.16719 0.16576 0.16287 0.49850 0.54412 0.61626 0.36106 0.50191 0.38508 1.13247 0.85915 0.96328 0.90435 1.13265 1.04619 1.21843 0.33075 0.22065 0.42118 1.13250 0.85932 0.94315 0.96683 0.99479 1.23050 1.15027 0.30797 0.46057 0.43131 1.13255 0.85912 0.98345 0.83975 1.24745 1.05719 1.07001 0.40232 0.21817 0.35882 1.15916 0.83102 0.82337 0.70340 0.98703 0.97281 1.13792 0.09370 0.07003 0.38576 1.15972 0.83033 0.88583 0.74710 1.12247 0.92724 0.88243 0.26836 -0.06626 0.24714 1.17434 0.81424 0.72094 0.84912 0.73370 1.02344 0.86718 0.07180 0.27909 0.15364 1.17423 0.81415 0.76902 0.24932 0.88760 0.87133 0.84962 0.12628 -0.01477 0.16479 1.17433 0.81400 0.77244 0.30414 0.93808 0.77643 0.86314 -0.03412 -0.02004 0.15308 1.17449 0.81424 0.79335 0.15783 0.78892 0.87428 0.80732 0.17360 0.05599 0.14974 1.17418 0.81432 0.71900 0.82033 0.96048 0.90938 0.87622 0.22494 0.18864 0.15614 1.17433 0.81411 0.75177 0.53596 0.94720 0.88602 0.79808 0.17833 -0.04221 0.19040 1.17446 0.81426 0.75050 0.59959 0.81996 0.89317 0.85394 0.03814 0.14853 0.11647 1.17447 0.81400 0.74959 0.62800 0.86854 0.84786 0.82800 -0.02962 -0.07880 0.21316 1.17438 0.81412 0.76271 0.50862 0.86737 0.93219 0.79275 0.11704 0.17482 0.20098 1.17423 0.81438 0.72773 0.67550 0.86543 0.93481 0.91755 0.12172 0.22546 0.19664 0.50378 0.18677 0.49247 0.18514 0.49991 0.21716 0.49942 0.22262 0.49785 0.19809 0.50417 0.20405 0.51163 0.25608 0.51265 0.26250 0.51114 0.21937 0.50634 0.28127 0.50849 0.25892 0.50839 0.25941 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 Cl S S P O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.031592 0.027289 -0.253371 0.519628 -0.229092 -0.477214 -0.168831 -0.164197 -0.004372 -0.687478 0.108422 0.258521 0.210245 -0.843630 -0.234003 -0.209027 -0.015222 -0.344996 -0.653441 0.309453 0.322389 0.282926 0.277955 0.304063 0.291774 0.232292 0.224850 0.269486 0.212388 0.232585 0.232202 0.00000 5.58018131e-01 -8.46883968e-01 6.83901136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4183 -2.1526 1.7383 3.1092 -126.5649 -155.5693 -143.8456 7.1566 -0.0252 -3.9236 15.4284 -13.5760 -1.8523 7.1566 -0.0252 -3.9236 -93.8799 -13.7237 15.0023 -21.8514 39.1286 0.0947 -64.8732 26.7354 25.5424 -26.6103 -7830.0738 -2701.3463 -988.9402 -110.4121 338.6631 -126.8651 318.0561 522.3553 278.8677 -1955.8496 -1643.1756 -595.6257 82.3877 159.1693 -60.1979 0 -2319.6639365 5.145E-9 3.069E-5 11.4706176,-10.0934424,-1.3771752,5.3207752,-0.0187645,-2.9171041 C01 [X(C10H12Cl1N2O3P1S2)] 0.5580181 -0.846884 0.6839011 @ 0.000010993 0.000003349 -0.000002419 -0.000049778 0.000121744 0.000022723 0.000013815 0.000012184 0.000063412 0.000048763 -0.000105827 -0.000046758 -0.000013252 0.000004194 -0.000012875 -0.000026346 -0.000018402 -0.000001384 -0.000012909 0.000009266 -0.000022895 -0.000093202 0.000087823 -0.000035385 -0.000011843 0.000004379 -0.000001992 0.000078402 -0.000057883 0.000006437 0.000005116 -0.000031855 0.000027750 -0.000003171 -0.000009210 0.000008044 0.000057192 -0.000039903 0.000061956 -0.000021420 0.000052143 -0.000002808 -0.000006194 0.000003635 0.000004466 0.000013377 0.000005593 -0.000018797 -0.000018652 -0.000020035 0.000010158 0.000027132 0.000007973 -0.000010332 0.000012475 -0.000010003 0.000003939 -0.000006119 0.000003259 -0.000008501 -0.000007432 0.000024553 -0.000006154 0.000009838 -0.000020333 -0.000008533 0.000008480 -0.000020232 -0.000001179 0.000019714 -0.000011185 -0.000017315 0.000001006 -0.000006232 0.000002360 -0.000011436 0.000002250 -0.000001457 -0.000004533 0.000007694 -0.000003990 -0.000012086 -0.000010580 0.000005024 -0.000004864 0.000005834 -0.000004508 -0.000006774 0.000000148 -0.000002301 0.000003710 0.000005656 -0.000006684 326.6753609999999 AuxInfo=1/0/N:15,18,10,17,12,11,13,1,9,8,7,5,2;19,14,16,6,4,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1;6.1/rA:31ClS1S1POOO1NN2CC3C3C3CC3CC3C3CHHHHHHHHHHHH/rB:;;s3;;s4;;;;s2s8;s8s9;s5s11;s5s7s8;s4;s12;s6;s1s15;s9s17;s16;s10;s10;s14;s14;s14;s15;s16;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000161878 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H12ClN2O3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.6753609999999 0 1 AuxInfo=1/0/N:15,18,10,17,12,11,13,1,9,8,7,5,2;19,14,16,6,4,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1;6.1/rA:31ClS1S1POOO1NN2CC3C3C3CC3CC3C3CHHHHHHHHHHHH/rB:;;s3;;s4;;;;s2s8;s8s9;s5s11;s5s7s8;s4;s12;s6;s1s15;s9s17;s16;s10;s10;s14;s14;s14;s15;s16;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15692.inp" -scrdir="/scratch/" chk=000161878-Freq.chk nprocshared=8 mem=21GB #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 000161878 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 35 32 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000546 0.000091 0.067424 0.024247 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.336811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1966.9706292315 246 552 246 87 87 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 0 326.6753609999999 AuxInfo=1/0/N:15,18,10,17,12,11,13,1,9,8,7,5,2;19,14,16,6,4,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1;6.1/rA:31ClS1S1POOO1NN2CC3C3C3CC3CC3C3CHHHHHHHHHHHH/rB:;;s3;;s4;;;;s2s8;s8s9;s5s11;s5s7s8;s4;s12;s6;s1s15;s9s17;s16;s10;s10;s14;s14;s14;s15;s16;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.565951 0.000000 7.847523 3.704356 0.000000 7.606417 2.347857 2.077508 0.000000 5.315414 4.839413 6.680486 6.346111 0.000000 9.160958 3.146056 3.267889 1.741522 7.770011 0.000000 7.535504 4.197449 6.447267 6.135177 2.380525 7.257120 0.000000 5.906696 2.807926 4.489185 4.172658 2.306751 5.604393 2.398910 0.000000 4.088703 3.711765 4.080694 3.789548 3.606736 5.458530 4.790691 2.477250 0.000000 7.029799 1.895875 3.518868 3.229248 3.707560 4.502590 2.996495 1.455980 3.130220 0.000000 4.519824 3.525600 4.676480 4.355925 2.315700 5.947251 3.517635 1.407922 1.344086 2.568895 0.000000 4.052997 4.680665 6.070868 5.745402 1.404444 7.291562 3.482550 2.268111 2.452642 3.691203 1.420364 0.000000 6.341430 3.785004 5.821872 5.495496 1.465832 6.804389 1.233417 1.412575 3.620511 2.512598 2.312396 2.301262 0.000000 6.678691 3.365531 3.383454 1.852027 6.618326 2.735200 6.983332 4.815562 3.572702 4.365798 4.487226 5.732668 6.127642 0.000000 2.793780 5.795088 6.877678 6.568733 2.527640 8.148870 4.813734 3.593841 2.905080 4.957545 2.445768 1.393897 3.672172 6.213023 0.000000 10.365979 3.720678 3.644175 2.777285 8.419718 1.491710 7.510446 6.180050 6.470847 4.865860 6.784211 8.128266 7.271115 4.166266 9.126454 0.000000 1.814160 5.875977 6.421006 6.146489 3.727848 7.750202 5.813186 4.092858 2.443685 5.236049 2.707252 2.365384 4.596337 5.508096 1.419405 8.857269 0.000000 2.786561 4.979339 5.129417 4.873883 4.125974 6.497309 5.788252 3.656155 1.374094 4.485820 2.295497 2.746312 4.562409 4.220529 2.477126 7.629689 1.412337 0.000000 11.568156 4.947296 5.051931 4.062001 9.757698 2.412792 8.810073 7.573568 7.800918 6.293597 8.151928 9.470443 8.619311 5.082625 10.433665 1.525673 10.125996 8.893039 0.000000 7.931230 2.457017 4.180653 4.024149 3.974793 5.048920 2.567354 2.077629 4.162626 1.099455 3.416909 4.309030 2.566500 5.340408 5.660279 5.120563 6.120983 5.491738 6.509151 0.000000 7.032628 2.457128 2.574720 2.872367 4.361954 4.298417 3.880253 2.122120 3.038501 1.108735 2.849420 4.114774 3.320173 4.143557 5.247593 4.635833 5.305673 4.378273 6.139877 1.816927 0.000000 7.116805 4.359144 3.558219 2.443842 7.583499 3.008828 7.994516 5.771998 4.316788 5.276200 5.372937 6.620126 7.122502 1.100909 6.991133 4.398078 6.130748 4.791029 5.159701 6.239004 4.891195 0.000000 7.065105 3.386183 4.295847 2.436845 6.841553 2.801359 7.144915 5.163577 4.160541 4.747586 4.907625 6.044893 6.355507 1.100808 6.532122 4.272265 5.922167 4.771224 4.968270 5.653666 4.755264 1.808635 0.000000 5.587306 3.497669 3.571387 2.416098 5.863365 3.689742 6.548597 4.267574 2.624962 4.130137 3.673809 4.846698 5.565277 1.099824 5.201838 5.045975 4.425157 3.134672 6.086414 5.193703 3.925435 1.813558 1.809282 0.000000 2.964571 6.738333 7.950248 7.637651 2.879748 9.193725 5.260234 4.455899 3.996909 5.876094 3.453627 2.188473 4.245895 7.256230 1.091847 10.160612 2.208698 3.476159 11.457503 6.479082 6.230144 8.035873 7.518789 6.243423 0.000000 10.483880 4.241379 3.141970 2.963225 8.660687 2.124131 7.771342 6.363969 6.567307 5.013480 6.944121 8.328335 7.508418 4.477962 9.312683 1.106773 8.992365 7.718665 2.196527 5.258936 4.555021 4.563548 4.826385 5.285688 10.368099 0.000000 10.366557 3.205745 3.898974 3.015753 7.863058 2.121962 6.716368 5.671445 6.376306 4.307560 6.468133 7.744495 6.620795 4.570680 8.852165 1.107227 8.755590 7.628132 2.194865 4.373883 4.256001 5.025230 4.613721 5.318593 9.844791 1.803618 0.000000 2.920772 5.488875 5.125889 4.924212 5.216610 6.483173 6.796998 4.563629 2.106254 5.185225 3.279580 3.839758 5.584168 4.001487 3.465771 7.697429 2.183314 1.093452 8.889999 6.240721 4.922452 4.339645 4.634477 2.929166 4.381696 7.735653 7.851301 0.000000 12.489668 5.629302 5.642933 4.916316 10.383738 3.386832 9.228054 8.186769 8.623352 6.831603 8.887726 10.198153 9.159696 6.104617 11.232160 2.164313 10.993651 9.773993 1.105615 6.891628 6.670306 6.189111 6.033678 7.074712 12.247922 2.543695 2.542512 9.814171 0.000000 11.591502 4.879268 5.689523 4.347233 9.712624 2.664156 8.775394 7.641345 7.927506 6.447512 8.217150 9.465661 8.608830 5.151023 10.418584 2.178018 10.160131 8.993785 1.103112 6.662822 6.469265 5.341539 4.802180 6.156211 11.405509 3.111528 2.537841 9.033067 1.791728 0.000000 11.695419 5.609358 5.203315 4.310484 10.364782 2.664370 9.601858 8.165182 8.080608 6.935978 8.594242 9.945786 9.304455 5.068345 10.809835 2.176706 10.363192 9.069788 1.103103 7.270912 6.668596 4.911357 5.004157 6.127105 11.857033 2.539173 3.109589 8.932870 1.792003 1.791710 0.000000 C10H12ClN2O3PS2 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 0 326.6753609999999 AuxInfo=1/0/N:15,18,10,17,12,11,13,1,9,8,7,5,2;19,14,16,6,4,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1;6.1/rA:31ClS1S1POOO1NN2CC3C3C3CC3CC3C3CHHHHHHHHHHHH/rB:;;s3;;s4;;;;s2s8;s8s9;s5s11;s5s7s8;s4;s12;s6;s1s15;s9s17;s16;s10;s10;s14;s14;s14;s15;s16;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4060750 0.1385177 0.1134866 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= 11935 NPrTT= 57722 LenC2= 9724 LenP2D= 28899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.19D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 229 229 230 230 230 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2319.22287055216 -2318.88979264153 0.333077910623 -2319.46743291211 -0.577640270578 -2319.42688519072 0.040547721389 -2319.60768178482 -0.180796594094 -2319.65967142738 -0.051989642564 -2319.66278119522 -0.003109767835 -2319.66349367937 -0.000712484158 -2319.66359567395 -0.000101994576 -2319.66360191591 -0.000006241958 -2319.66386004534 -0.000258129429 -2319.66385947017 0.000000575166 -2319.66386043396 -0.000000963792 -2319.66386068627 -0.000000252311 -2319.66386076482 -0.000000078544 -2319.66386077124 -0.000000006423 -2319.66386077181 -0.000000000574 -2319.66386077180 0.000000000012 -2319.66386077182 -0.000000000018 -2319.66386077 19 2.311892373583e+03 -9.415618870957e+03 2.817092007371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256263. IVT= 204004 IEndB= 204004 NGot= 2818572288 MDV= 2356850514 LenX= 2356850514 LenY= 2356789557 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= 30381 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= 2818571728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469061774. 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= 30381 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= 1.44D-14 1.04D-09 XBig12= 5.90D+02 9.64D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.44D-14 1.04D-09 XBig12= 2.33D+02 2.81D+00. 93 vectors produced by pass 2 Test12= 1.44D-14 1.04D-09 XBig12= 1.55D+00 1.37D-01. 93 vectors produced by pass 3 Test12= 1.44D-14 1.04D-09 XBig12= 1.56D-03 5.52D-03. 80 vectors produced by pass 4 Test12= 1.44D-14 1.04D-09 XBig12= 4.56D-07 5.90D-05. 23 vectors produced by pass 5 Test12= 1.44D-14 1.04D-09 XBig12= 5.82D-11 6.73D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.04D-09 XBig12= 8.64D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 478 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.955 -14.182 228.725 -5.154 -5.161 144.705 404.232 -21.223 507.984 -14.385 -48.138 355.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1793.200S Tue Sep 5 08:38:36 2017 -100.73081 -88.10663 -88.06930 -76.47583 -18.85853 -18.80395 -18.79218 -14.09971 -14.04867 -10.08413 -10.01841 -10.01372 -10.00242 -9.99069 -9.97741 -9.96876 -9.96235 -9.92979 -9.89916 -9.20968 -7.70671 -7.66976 -7.03576 -7.02152 -7.02122 -6.44867 -5.72944 -5.72618 -5.71600 -5.69585 -5.68338 -5.68158 -4.66601 -4.66486 -4.66273 -1.06935 -0.99251 -0.95070 -0.94059 -0.90084 -0.82280 -0.76712 -0.75009 -0.72844 -0.70843 -0.68622 -0.65577 -0.64259 -0.62560 -0.61329 -0.57664 -0.57064 -0.53509 -0.52027 -0.50544 -0.48317 -0.47404 -0.44804 -0.44536 -0.43415 -0.42298 -0.41393 -0.41101 -0.40325 -0.40135 -0.39793 -0.39548 -0.39158 -0.38047 -0.37012 -0.35105 -0.34898 -0.34563 -0.34392 -0.33344 -0.31443 -0.29976 -0.29846 -0.28781 -0.27786 -0.27316 -0.25954 -0.25416 -0.23376 -0.22973 -0.22278 -0.21523 -0.10466 -0.10024 -0.07524 -0.05567 -0.04532 -0.04411 -0.02024 -0.00155 0.02332 0.03271 0.05592 0.07052 0.07584 0.08511 0.09314 0.09904 0.10650 0.10874 0.11723 0.12577 0.13566 0.14120 0.15011 0.15808 0.16139 0.16370 0.16886 0.18334 0.18434 0.18917 0.19571 0.21258 0.21701 0.23122 0.23285 0.24582 0.25050 0.25895 0.26002 0.26509 0.26779 0.27523 0.28053 0.28317 0.28734 0.29639 0.30279 0.31544 0.32438 0.32574 0.33463 0.33830 0.34697 0.37074 0.38013 0.38199 0.39346 0.41433 0.42504 0.43933 0.44579 0.45458 0.47003 0.47399 0.48005 0.49555 0.51499 0.51655 0.53511 0.56011 0.57136 0.57572 0.57903 0.59039 0.59617 0.60052 0.61052 0.63755 0.64327 0.66226 0.66932 0.68433 0.70109 0.70837 0.72278 0.73089 0.76155 0.77294 0.78825 0.79890 0.80800 0.81447 0.82572 0.83508 0.84162 0.87711 0.89601 0.90631 0.92495 0.95002 0.95098 0.96849 0.99959 1.01002 1.02087 1.03177 1.05506 1.06628 1.06864 1.07919 1.08701 1.09906 1.14758 1.15436 1.17011 1.19617 1.22960 1.24408 1.30837 1.39054 1.48338 1.56708 1.61533 1.69302 4.59318 4.69452 4.74865 5.11790 5.13381 5.14213 5.15155 5.18601 5.22262 5.84890 5.88116 5.88127 6.27501 7.28888 7.36013 8.79128 22.24785 22.36620 22.44351 22.47357 22.50357 22.54915 22.55652 22.58770 22.61090 22.68631 31.45442 31.51114 41.44865 41.47730 41.49696 166.64763 191.48563 191.58734 217.69470 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 Cl S S P O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.031616 0.027363 -0.253382 0.519540 -0.229118 -0.477173 -0.168873 -0.164192 -0.004278 -0.687381 0.108193 0.258389 0.210407 -0.843582 -0.233977 -0.209104 -0.015227 -0.344824 -0.653462 0.309427 0.322337 0.282942 0.277965 0.304049 0.291771 0.232317 0.224852 0.269459 0.212382 0.232585 0.232211 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 Cl S S P O O O N N C C C C C C C C C C -0.031616 0.027363 -0.253382 0.519540 -0.229118 -0.477173 -0.168873 -0.164192 -0.004278 -0.055617 0.108193 0.258389 0.210407 0.021374 0.057793 0.248065 -0.015227 -0.075365 0.023716 0.00000 -3.87892852e-01 -1.06530043e+00 -4.58406039e-01 2.56954515e+02 -1.41815120e+01 2.28725083e+02 -5.15382796e+00 -5.16071097e+00 1.44704885e+02 -7.2316 -2.9024 -0.0019 -0.0012 -0.0011 4.7998 24.9018 31.1609 34.7857 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 24.7639 31.0759 34.7310 42.3873 60.9113 81.8518 100.0294 108.8089 113.3572 147.4520 166.3050 177.9782 190.0387 195.9729 200.9131 222.7313 243.6842 257.1231 279.3931 299.9520 322.2035 346.4807 351.4958 356.1076 392.2211 413.9680 437.4040 517.8277 546.3379 579.3103 589.7482 617.0822 654.2404 667.3034 670.7080 688.7663 712.4579 732.0934 758.1056 812.6071 839.4580 873.4846 875.7708 879.4277 887.3989 926.8017 963.3201 976.3825 1026.3865 1033.1058 1065.4040 1089.2483 1106.6988 1136.8375 1203.4296 1251.5885 1254.7642 1289.3166 1313.5046 1332.8932 1336.0140 1355.0229 1363.2696 1395.8474 1405.2560 1427.2716 1427.8071 1437.0476 1459.0770 1462.2746 1477.2268 1488.6012 1564.7733 1599.7592 1757.7156 2959.8232 2984.9666 2996.2967 3020.0175 3048.7974 3092.7119 3109.2666 3119.4211 3146.5981 3153.2279 3168.8351 3194.9615 6.0002 5.5901 6.9837 4.7000 4.4694 2.7162 10.7517 7.6390 5.8643 6.1494 3.9740 5.6240 4.0327 1.0679 5.3554 3.0444 3.6851 2.2863 3.7018 4.6610 5.2416 7.6721 8.5186 7.5840 5.5921 10.9272 4.8084 9.8394 9.7892 4.8416 6.2228 7.6524 9.2346 8.1702 5.5052 8.7900 9.0232 7.7633 7.2036 1.0883 3.7347 3.5985 1.5567 3.9008 1.3665 3.9131 1.2999 1.3409 2.6485 3.8361 1.9285 5.2033 2.1934 1.4321 3.5291 1.5142 1.1388 1.7585 1.6096 1.1601 2.2738 1.2677 4.9259 1.2426 2.3598 1.0694 1.2635 1.0507 1.0401 2.9518 1.0517 1.0777 9.2797 9.0072 12.3698 1.0700 1.0552 1.0371 1.0300 1.1081 1.0982 1.1021 1.0963 1.1029 1.1029 1.0932 1.0954 0.0022 0.0032 0.0050 0.0050 0.0098 0.0107 0.0634 0.0533 0.0444 0.0788 0.0648 0.1050 0.0858 0.0242 0.1274 0.0890 0.1289 0.0891 0.1703 0.2471 0.3206 0.5427 0.6201 0.5666 0.5069 1.1033 0.5420 1.5545 1.7215 0.9573 1.2752 1.7169 2.3288 2.1435 1.4591 2.4569 2.6985 2.4515 2.4393 0.4234 1.5506 1.6176 0.7035 1.7775 0.6340 1.9803 0.7107 0.7532 1.6439 2.4123 1.2897 3.6373 1.5828 1.0905 3.0113 1.3976 1.0564 1.7223 1.6361 1.2144 2.3913 1.3714 5.3938 1.4265 2.7455 1.2836 1.5176 1.2784 1.3046 3.7187 1.3522 1.4071 13.3871 13.5816 22.5170 5.5229 5.5395 5.4857 5.5347 6.0685 6.1891 6.2775 6.2853 6.4339 6.4608 6.4680 6.5878 0.3421 0.2045 0.3943 0.0982 0.1207 2.6092 0.2376 1.6446 9.8542 1.5030 2.2234 0.6619 0.8106 0.3641 1.8708 2.1142 0.6736 1.0858 1.6961 1.7613 2.7836 6.3779 52.8131 10.5774 14.5571 3.9624 0.8501 65.2634 11.8188 22.0099 59.6437 1.8959 23.4972 42.9881 44.3374 26.5666 28.9077 24.3057 8.5281 3.6221 107.3647 96.1792 55.8524 111.7443 0.8699 17.7442 43.1400 92.5674 90.6315 1.9087 18.1348 17.3007 8.5310 5.7896 89.2130 0.3169 0.4276 150.0843 27.2633 14.0285 15.5434 7.7622 77.0417 27.4916 4.9993 1.4900 42.5580 6.4698 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