Gaussian 09 GINC-KIMIK2072 CBGUSER 000090479 EM64L-G09RevD.01 16-Jun-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 273.1607609999998 0 1 AuxInfo=1/0/N:12,13,18,16,17,14,15,8,9,10,11,7,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,17.4,18.1/rA:34S1P4OOOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3;;s4s9;s3s6s9;s8;s8;s9;s10;s14;s15s16;s5;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21742.inp" -scrdir="/scratch/" chk=000090479.chk nprocshared=4 mem=3GB #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 000090479 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 31 16 16 16 16 14 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 1 0 0 0 0 2 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 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 1 2 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 2 4 5 7 8 11 10 18 11 30 31 12 13 19 10 11 14 15 20 21 22 23 24 25 16 26 17 27 17 28 29 32 33 34 1.956 1.6287 1.6343 1.6622 1.4322 1.3706 1.363 1.4181 1.2309 1.0188 1.0189 1.5211 1.5211 1.0971 1.395 1.4562 1.395 1.3949 1.0941 1.0953 1.0955 1.095 1.0938 1.0958 1.3949 1.0868 1.3948 1.0825 1.3948 1.0861 1.0862 1.0923 1.0925 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 8 2 2 2 2 30 3 3 3 12 12 13 10 10 11 4 4 9 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 10 10 17 14 14 17 15 15 16 5 5 5 32 32 33 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 7 5 7 7 11 10 18 30 31 31 12 13 19 13 19 19 11 14 14 9 15 15 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 32 33 34 33 34 34 113.984 110.3078 118.3472 100.2057 106.843 105.3087 116.2275 127.0256 120.844 117.2238 116.8462 105.9762 109.2187 109.2243 108.7207 111.869 107.939 109.81 120.8862 119.9927 119.1211 120.882 119.1213 119.9966 123.566 111.1234 125.3106 111.4392 110.3426 110.8652 108.6464 108.7541 106.6442 110.874 112.4515 110.8879 107.2223 108.3918 106.8069 119.9983 121.8504 118.1453 120.0105 123.3298 116.6577 120.0073 120.015 119.9773 119.9945 120.0513 119.954 110.4799 110.3509 108.4538 110.1189 108.6989 108.6837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 7 1 4 7 1 1 4 4 5 5 11 11 11 8 8 2 2 2 2 2 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 9 9 26 26 10 10 27 27 14 14 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 11 11 10 10 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 18 18 18 30 31 30 31 30 31 12 13 19 6 9 9 15 32 33 34 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 15 4 15 3 6 3 6 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 72.6618 -169.5592 -59.9993 171.2262 50.7611 -60.003 -174.8872 57.7179 -44.6544 -172.0493 61.296 -66.099 178.6711 -58.691 61.12 -29.9924 150.041 -179.9315 0.0018 60.2959 -61.72 179.3351 -178.7826 -57.9898 59.9303 60.176 -179.0313 -61.1112 -60.7401 60.0526 177.9727 -173.7195 66.2511 -53.2581 -52.6812 -172.7106 67.7801 67.1433 -52.8862 -172.3954 -0.0125 -179.9452 179.9289 -0.0038 -150.0959 29.9382 29.9622 -150.0037 -0.0023 -179.0938 179.9402 0.8487 -179.9213 -0.4535 0.0126 179.4804 -0.0004 -179.7647 179.1244 -0.6399 -0.0154 179.8324 -179.5178 0.33 0.0093 -179.8386 179.7736 -0.0743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 204 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= 54380 LenC2= 9732 LenP2D= 30182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00457 0.00485 0.00578 0.00992 0.01403 0.01548 0.01883 0.02065 0.02146 0.02157 0.02160 0.02161 0.02167 0.02203 0.02228 0.02523 0.03022 0.03218 0.04034 0.05188 0.05593 0.05631 0.05759 0.05775 0.06836 0.08024 0.08674 0.09761 0.10311 0.10726 0.12773 0.14041 0.15214 0.15679 0.15803 0.15912 0.15980 0.15989 0.15999 0.16002 0.16006 0.16026 0.16049 0.16119 0.16160 0.16252 0.16720 0.17152 0.17714 0.19404 0.21991 0.22189 0.22793 0.23034 0.24597 0.25199 0.26566 0.27416 0.30137 0.30670 0.30962 0.32411 0.34038 0.34143 0.34181 0.34206 0.34253 0.34321 0.34380 0.34485 0.34525 0.34893 0.35253 0.35266 0.35292 0.35744 0.36874 0.40167 0.40386 0.41376 0.41965 0.42139 0.42416 0.43656 0.43872 0.44704 0.45270 0.46327 0.46555 0.47091 0.49297 0.53534 0.57584 0.84355 0.94847 RFO step: Lambda=-4.37931119D-07. 1 2 3 0.00163055 0.00000285 0.00000000 0.00000105 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.88202 3.39951 3.26529 3.21406 2.86102 2.62195 2.65078 2.80259 2.39186 1.96204 1.92382 2.89008 2.90086 2.08880 2.69850 2.81661 2.68845 2.67353 2.08805 2.08446 2.08642 2.08877 2.08417 2.08695 2.65982 2.06640 2.66400 2.06731 2.67551 2.06851 2.06980 2.09010 2.08364 2.07959 2.11648 1.94067 2.05622 1.66112 1.69600 1.94713 2.05083 2.15305 2.07697 2.05931 2.09807 2.11993 1.83344 1.89577 1.86283 1.99411 1.94767 1.92259 2.13430 2.06888 2.07958 2.09181 2.08455 2.10150 2.12432 1.94854 2.20987 1.91533 1.93563 1.93405 1.89313 1.89172 1.89290 1.91490 1.93790 1.93179 1.88603 1.88885 1.90312 2.11211 2.06576 2.10524 2.09425 2.07202 2.11687 2.08926 2.09417 2.09976 2.09937 2.08558 2.09813 1.93728 1.92213 1.82142 1.92278 1.92381 1.93444 0.90258 2.97362 -1.34537 -3.09269 0.98363 -0.75862 -2.54799 0.47908 -0.25928 2.76779 1.45955 -1.79657 2.67931 -1.46329 0.60927 -0.04154 3.07000 2.01273 -1.23911 0.86635 -1.26777 2.93839 -3.11700 -1.02568 1.07763 1.09044 -3.10143 -0.99812 -1.10499 0.98633 3.08964 -3.11732 1.08223 -1.03400 -1.07718 3.12236 1.00614 1.13133 -0.95231 -3.06853 -0.18307 3.06987 2.98989 -0.04036 2.66289 -0.51055 -0.51025 2.59950 0.04515 -3.10991 -3.06609 0.06204 -3.02391 0.10744 0.00681 3.13815 -0.01610 3.12561 3.13926 -0.00221 0.02315 -3.13453 -3.10793 0.01758 -0.01861 3.13918 3.12286 -0.00254 -0.00010 -0.00006 -0.00004 -0.00009 -0.00001 0.00020 -0.00001 -0.00003 -0.00017 -0.00006 -0.00002 0.00001 -0.00002 0.00000 -0.00009 -0.00005 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00004 0.00001 -0.00003 -0.00002 -0.00003 0.00006 0.00001 0.00002 -0.00005 -0.00002 0.00008 -0.00002 0.00005 0.00002 -0.00007 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00000 0.00009 -0.00005 0.00000 0.00004 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00008 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00004 0.00003 0.00002 0.00002 -0.00002 0.00001 0.00004 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00038 0.00019 -0.00047 -0.00016 -0.00028 0.00012 -0.00017 -0.00045 -0.00016 -0.00026 -0.00009 -0.00006 0.00003 -0.00003 -0.00033 -0.00017 0.00002 -0.00006 -0.00008 0.00002 0.00006 0.00000 0.00007 0.00001 -0.00003 0.00000 -0.00006 0.00002 0.00019 -0.00001 -0.00001 0.00011 -0.00002 -0.00003 0.00032 -0.00011 0.00032 0.00029 -0.00020 -0.00067 -0.00007 -0.00006 0.00045 0.00012 0.00008 -0.00029 0.00026 -0.00026 0.00013 -0.00013 0.00012 -0.00011 -0.00039 -0.00004 0.00044 -0.00047 0.00023 0.00029 -0.00010 0.00014 -0.00004 0.00006 0.00006 -0.00015 0.00006 0.00000 -0.00003 0.00034 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0.00003 -0.00001 -0.00005 0.00000 0.00001 0.00005 0.00005 -0.00004 0.00003 -0.00017 0.00020 -0.00005 -0.00011 0.00006 -0.00001 0.00036 -0.00005 0.00001 0.00017 -0.00019 -0.00007 0.00030 0.00001 -0.00006 -0.00014 -0.00001 -0.00010 0.00005 0.00005 -0.00007 0.00008 -0.00002 0.00014 -0.00011 -0.00002 0.00002 0.00000 0.00008 -0.00002 -0.00004 -0.00005 -0.00012 0.00000 -0.00008 0.00007 0.00000 0.00013 -0.00006 0.00003 0.00002 -0.00001 -0.00003 0.00004 0.00004 0.00003 -0.00007 0.00001 0.00004 -0.00006 0.00008 0.00004 -0.00005 -0.00010 -0.00005 0.00008 -0.00128 -0.00151 -0.00147 -0.00038 -0.00032 -0.00020 0.00088 0.00073 0.00096 0.00081 0.00087 0.00072 0.00172 0.00177 0.00191 0.00010 0.00046 0.00061 0.00049 0.00069 0.00073 0.00065 0.00022 0.00021 0.00021 -0.00006 -0.00007 -0.00008 0.00012 0.00011 0.00011 -0.00010 -0.00011 -0.00022 -0.00002 -0.00003 -0.00015 -0.00027 -0.00028 -0.00040 0.00007 0.00019 0.00017 0.00028 -0.00113 -0.00076 -0.00123 -0.00085 -0.00021 -0.00011 -0.00012 -0.00001 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1.93398 1.89318 1.89168 1.89281 1.91512 1.93792 1.93163 1.88601 1.88884 1.90306 2.11198 2.06575 2.10538 2.09403 2.07226 2.11685 2.08932 2.09422 2.09965 2.09940 2.08559 2.09809 1.93745 1.92224 1.82155 1.92246 1.92358 1.93461 0.89953 2.97054 -1.34907 -3.09358 0.98232 -0.75960 -2.54611 0.47999 -0.25688 2.76922 1.46197 -1.79511 2.68162 -1.46108 0.61145 -0.04209 3.06961 2.01379 -1.23760 0.86442 -1.26948 2.93636 -3.11750 -1.02603 1.07717 1.08987 -3.10185 -0.99865 -1.10523 0.98624 3.08943 -3.11710 1.08231 -1.03375 -1.07682 3.12259 1.00653 1.13142 -0.95235 -3.06841 -0.18133 3.07113 2.99099 -0.03973 2.66060 -0.51268 -0.51192 2.59799 0.04474 -3.10982 -3.06709 0.06154 -3.02472 0.10698 0.00641 3.13811 -0.01618 3.12563 3.13868 -0.00270 0.02306 -3.13441 -3.10838 0.01733 -0.01829 3.13929 3.12309 -0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000035 0.006874 0.001630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.578635e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 2 4 5 7 8 11 10 18 11 30 31 12 13 19 10 11 14 15 20 21 22 23 24 25 16 26 17 27 17 28 29 32 33 34 2.0543 1.7989 1.7279 1.7008 1.514 1.3875 1.4027 1.4831 1.2657 1.0383 1.018 1.5294 1.5351 1.1053 1.428 1.4905 1.4227 1.4148 1.1049 1.103 1.1041 1.1053 1.1029 1.1044 1.4075 1.0935 1.4097 1.094 1.4158 1.0946 1.0953 1.106 1.1026 1.1005 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 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 1 1 1 4 4 5 8 2 2 2 2 30 3 3 3 12 12 13 10 10 11 4 4 9 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 10 10 17 14 14 17 15 15 16 5 5 5 32 32 33 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 7 5 7 7 11 10 18 30 31 31 12 13 19 13 19 19 11 14 14 9 15 15 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 32 33 34 33 34 34 121.2653 111.192 117.8125 95.1752 97.1737 111.5624 117.5038 123.3609 119.0015 117.99 120.2104 121.4632 105.0482 108.6198 106.7323 114.2542 111.5935 110.1563 122.2865 118.5384 119.1512 119.8521 119.4357 120.407 121.7148 111.6434 126.6163 109.7403 110.9036 110.8128 108.4685 108.3876 108.4549 109.7159 111.0336 110.6831 108.0614 108.2233 109.0409 121.0149 118.3591 120.6214 119.9915 118.7181 121.2877 119.7056 119.9871 120.3074 120.285 119.4947 120.2138 110.9978 110.1299 104.3595 110.1675 110.2262 110.8355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 1 5 7 1 4 7 1 1 4 4 5 5 11 11 11 8 8 2 2 2 2 2 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 9 9 26 26 10 10 27 27 14 14 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 11 11 10 10 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 10 10 18 18 18 30 31 30 31 30 31 12 13 19 6 9 9 15 32 33 34 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 15 4 15 3 6 3 6 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 51.7142 170.3757 -77.0841 -177.1979 56.358 -43.4656 -145.9889 27.4493 -14.8557 158.5826 83.6259 -102.9359 153.5132 -83.8406 34.9088 -2.3802 175.898 115.321 -70.996 49.6381 -72.638 168.3575 -178.5908 -58.7672 61.7434 62.4776 -177.6989 -57.1882 -63.3111 56.5124 177.0231 -178.6091 62.007 -59.2439 -61.7179 178.8982 57.6473 64.8207 -54.5632 -175.8141 -10.4889 175.8904 171.3081 -2.3127 152.5725 -29.2523 -29.2351 148.9401 2.5868 -178.1846 -175.6738 3.5548 -173.2572 6.1558 0.39 179.8029 -0.9227 179.0845 179.8662 -0.1266 1.3262 -179.5951 -178.0713 1.0073 -1.0664 179.8616 178.9264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.1607609999998 AuxInfo=1/0/N:12,13,18,16,17,14,15,8,9,10,11,7,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,17.4,18.1/rA:34S1P4OOOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3;;s4s9;s3s6s9;s8;s8;s9;s10;s14;s15s16;s5;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.956018 0.000000 6.924694 5.707104 0.000000 3.011399 1.628688 4.097248 0.000000 2.952261 1.634294 6.081463 2.503353 0.000000 5.262776 4.221418 2.293365 2.756389 4.320263 0.000000 3.110672 1.662172 6.294946 2.642772 2.620714 5.291197 0.000000 7.762548 6.383336 1.432178 4.867817 6.415689 2.761288 6.951360 0.000000 4.951898 3.949645 2.331889 2.399092 4.843922 2.389098 4.535209 3.593332 0.000000 3.707557 2.680303 3.581936 1.363022 3.836160 2.945187 3.251928 4.663184 1.394976 0.000000 5.586443 4.462419 1.370644 2.843210 4.893556 1.230932 5.251297 2.380094 1.456185 2.480312 0.000000 9.184256 7.792738 2.408090 6.260369 7.883764 4.226079 8.223408 1.521052 4.689372 5.880898 3.681052 0.000000 7.485065 5.851332 2.408221 4.538286 5.680759 3.067334 6.206934 1.521110 3.889791 4.600843 2.860880 2.520120 0.000000 5.915878 5.096366 2.707710 3.667331 6.154526 3.566101 5.472249 4.111774 1.394959 2.416066 2.458352 4.828113 4.656446 0.000000 3.667293 3.023708 4.702636 2.377822 4.514879 4.318393 3.156075 5.879668 2.416043 1.394877 3.755684 6.963957 5.809874 2.789670 0.000000 5.890478 5.284850 4.076469 4.152637 6.598772 4.763550 5.415659 5.452845 2.416099 2.789725 3.741284 6.101232 5.854108 1.394935 2.415766 0.000000 4.891239 4.417643 4.899944 3.653425 5.898974 5.065322 4.397538 6.210139 2.789915 2.416059 4.245987 7.058213 6.348813 2.416039 1.394800 1.394763 0.000000 4.301790 2.656787 5.690987 2.933421 1.418127 4.160478 3.153108 5.748688 4.927410 4.180099 4.715314 7.155962 4.767718 6.258195 5.054984 6.873339 6.359087 0.000000 7.829823 6.588291 2.064756 5.110732 6.464348 2.596211 7.374870 1.097054 4.062907 5.077362 2.658852 2.131911 2.156010 4.708583 6.380648 6.091403 6.810023 5.844125 0.000000 9.912734 8.452709 3.367998 6.985471 8.359948 4.879354 8.876211 2.174214 5.639458 6.754385 4.530126 1.094096 2.790667 5.884446 7.890447 7.160096 8.067440 7.498688 2.487944 0.000000 9.535068 8.309641 2.653963 6.718572 8.499298 4.519772 8.849591 2.161387 4.917786 6.222630 3.949511 1.095298 3.469803 4.864944 7.262027 6.138932 7.226425 7.899949 2.467828 1.778488 0.000000 9.358942 7.894819 2.677075 6.389313 8.116867 4.747131 8.117664 2.168145 4.705538 5.870903 3.982240 1.095545 2.790006 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2.415250 6.283868 8.016421 4.153532 6.960478 1.529362 4.753496 5.980544 3.668946 0.000000 8.580616 6.923979 2.476429 6.040756 7.683790 3.299596 5.805310 1.535071 4.436171 5.691399 3.200296 2.573749 0.000000 6.069421 5.118652 2.770322 3.731122 6.309845 3.656879 5.064579 4.244468 1.422667 2.450357 2.512238 4.956545 4.714141 0.000000 3.794543 3.478692 4.819682 2.433071 4.682672 4.447012 4.295336 6.236884 2.466942 1.414773 3.845560 7.119261 6.868133 2.824327 0.000000 6.009019 5.505426 4.165150 4.227851 6.781430 4.869161 5.742735 5.647117 2.463458 2.831076 3.813210 6.280380 6.077332 1.407515 2.450503 0.000000 4.978483 4.814669 5.012412 3.719571 6.080874 5.183114 5.411333 6.506004 2.842247 2.445986 4.330657 7.247955 7.027044 2.441447 1.409727 1.415819 0.000000 4.526290 2.769490 5.797991 3.020844 1.483069 3.999488 3.262457 6.203904 5.066327 4.394041 4.730290 7.194588 7.087036 6.470020 5.397372 7.187600 6.726513 0.000000 7.847090 5.931750 2.116022 4.940161 6.262669 2.398016 5.084552 1.105347 4.020469 5.000068 2.571770 2.192030 2.178899 4.787450 6.347051 6.176491 6.842525 5.394423 0.000000 10.226860 8.361841 3.395512 7.144424 8.664985 4.821939 7.593095 2.168269 5.755279 6.953404 4.554043 1.104948 2.848169 6.017316 8.145121 7.358290 8.321309 7.722742 2.551644 0.000000 9.305320 7.483133 2.645935 6.034562 7.719543 4.320196 7.055427 2.181620 4.729149 5.817362 3.778107 1.103048 3.524641 5.011730 6.926453 6.262970 7.120569 6.845764 2.525275 1.791598 0.000000 9.833010 8.158378 2.670595 6.757575 8.719874 4.752365 7.531692 2.181259 4.905351 6.233481 4.049400 1.104087 2.823558 4.785454 7.230316 6.023911 7.142523 8.021424 3.108319 1.791529 1.790746 0.000000 9.443697 7.722494 3.441614 6.929277 8.354791 4.085787 6.514625 2.173252 5.488294 6.700614 4.174439 2.843307 1.105330 5.811139 7.921118 7.178447 8.123268 7.627983 2.545488 2.671965 3.852665 3.191084 0.000000 7.834957 6.253204 2.749664 5.604866 7.123802 2.811652 4.984300 2.188180 4.188304 5.314956 2.980077 3.524694 1.102897 4.616569 6.496558 5.932635 6.751981 6.649286 2.498434 3.850861 4.354300 3.830205 1.787189 0.000000 9.016541 7.499710 2.722291 6.520775 8.403117 4.006319 6.450118 2.184860 4.584740 5.943459 3.615048 2.826587 1.104367 4.521078 6.970209 5.799769 6.905612 7.918565 3.098446 3.204794 3.826964 2.627201 1.790209 1.797424 0.000000 7.056227 5.989207 2.419413 4.606970 7.133744 3.883583 5.714201 3.754674 2.167393 3.435057 2.690510 4.312872 4.094299 1.093494 3.917704 2.178246 3.438066 7.134196 4.509350 5.353478 4.515670 3.962559 5.169789 4.175974 3.711392 0.000000 3.162867 3.293639 5.780669 2.645395 4.371450 5.140185 4.459625 7.148706 3.448614 2.164655 4.717646 8.053876 7.811242 3.917984 1.093976 3.449575 2.187684 5.314098 7.147551 9.057804 7.800734 8.231783 8.838330 7.383394 7.981810 5.011208 0.000000 6.967727 6.577008 4.806894 5.321638 7.872846 5.791396 6.765314 6.232350 3.452621 3.925667 4.682712 6.717516 6.556341 2.172404 3.442828 1.094607 2.183312 8.273939 6.892817 7.787320 6.749457 6.289302 7.641214 6.495435 6.105878 2.511601 4.357881 0.000000 5.329212 5.529870 6.079115 4.598180 6.779647 6.258358 6.260695 7.578399 3.937498 3.435396 5.425570 8.272765 8.070972 3.435729 2.169659 2.182879 1.095294 7.554070 7.934704 9.356034 8.124342 8.110576 9.171994 7.790374 7.892342 4.347671 2.517252 2.519384 0.000000 4.099331 2.372394 4.034162 2.585374 3.326535 1.803057 1.038265 4.528831 3.254015 3.135937 2.755434 5.949140 4.799393 4.531860 4.330451 5.423246 5.332729 3.352991 4.061746 6.563967 6.090416 6.538449 5.507677 4.023774 5.484636 5.043072 4.718728 6.426263 6.290550 0.000000 3.361095 2.381521 5.732038 3.581319 3.478659 3.567089 1.018042 6.223466 4.624344 4.173569 4.434830 7.687227 6.261491 5.767190 4.997881 6.384988 6.042025 4.001218 5.766478 8.263545 7.876913 8.237582 6.909354 5.329786 6.891155 6.379428 5.102530 7.357497 6.822691 1.793824 0.000000 4.833753 2.951577 5.484224 3.324930 2.144381 3.473945 2.818121 5.694034 5.031633 4.587478 4.435126 6.799504 6.421058 6.453249 5.739938 7.314647 7.006484 1.106034 4.817570 7.237337 6.596068 7.664770 6.878693 5.913519 7.320168 7.008678 5.799229 8.387415 7.906677 2.768627 3.463743 0.000000 4.942725 3.116637 5.160755 2.690196 2.130913 3.721328 3.691019 5.641533 4.534752 3.962911 4.223562 6.479732 6.702823 5.891874 5.006461 6.637894 6.261889 1.102613 4.892568 7.064904 6.016196 7.284762 7.286298 6.413736 7.483348 6.523418 5.034734 7.700720 7.120017 3.552640 4.581540 1.811068 0.000000 5.158493 3.647451 6.793945 4.033798 2.054280 5.039675 4.210775 7.108156 6.136737 5.422073 5.788378 8.017050 8.024710 7.529729 6.340475 8.214352 7.692665 1.100474 6.232005 8.471602 7.605472 8.895337 8.488811 7.613602 8.898206 8.194963 6.148228 9.299451 8.469916 4.378508 4.829840 1.809964 1.813829 0.000000 0.4831845 0.2192554 0.1694703 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= 219 219 219 219 219 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54380 LenC2= 9618 LenP2D= 29638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.78D-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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1522.03627653492 -1522.06489926580 -0.028622730875 -1522.36732141116 -0.302422145362 -1521.06321135740 1.304110053755 -1522.39485809492 -1.331646737518 -1522.53159804967 -0.136739954745 -1522.53724621341 -0.005648163740 -1522.53759462894 -0.000348415533 -1522.53778603614 -0.000191407200 -1522.53778914965 -0.000003113514 -1522.53771394429 0.000075205360 -1522.53771400083 -0.000000056541 -1522.53771435785 -0.000000357013 -1522.53771460257 -0.000000244722 -1522.53771467564 -0.000000073067 -1522.53771467713 -0.000000001493 -1522.53771467724 -0.000000000105 -1522.53771467724 -0.000000000001 -1522.53771467731 -0.000000000073 -1522.53771468 19 1.518488720607e+03 -6.952541683057e+03 2.229334292295e+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= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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. -1.18656619e+00 2.00613665e-01 2.71569408e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 15 8 8 8 8 7 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 1 0.030921198 -0.018002420 -0.024998965 0.042448524 -0.008405996 -0.026362051 -0.010657319 -0.027366708 0.011639400 -0.050534477 0.018452680 0.003901359 0.011081262 0.039165864 -0.022277944 0.008206268 0.030322909 -0.016697879 0.003849649 0.002037103 0.048197836 -0.020344436 0.029446668 -0.001611992 -0.008328136 0.003213360 -0.004607763 0.007704917 -0.021133628 0.002181753 0.005797032 -0.009236218 -0.004193894 -0.000062519 -0.011764130 -0.000645045 0.005106686 0.006959134 0.006450698 -0.003903163 -0.017263329 0.004038222 0.007932310 -0.016702790 0.004292602 -0.008027601 -0.010883771 0.000378233 0.003110555 -0.004602697 0.002412136 -0.016910202 0.016214084 0.007622367 0.002231364 0.005083089 -0.006211636 -0.001432422 0.005624422 0.000026914 -0.003694051 -0.002175911 -0.005060793 0.000415367 -0.001947322 0.006708781 -0.004039239 0.004142120 0.001423407 0.004617726 0.002285001 -0.004775550 -0.002285003 -0.004405238 0.005966795 -0.004469060 0.005749443 -0.000902592 0.006436959 0.006228042 0.000303353 -0.002895472 -0.005368695 0.000402674 0.004348645 -0.004002432 0.001625411 -0.012255903 -0.006466873 0.005535359 0.011976796 -0.008987963 -0.004819524 -0.000747104 0.001097375 0.013233535 -0.008933311 -0.001088487 -0.000845163 0.003334158 0.003783317 -0.002330045 0.050534477 0.013739126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1522.60556243182 -1522.60560230681 -0.000039874999 -1522.60560001666 0.000002290154 -1522.60560285761 -0.000002840952 -1522.60560287701 -0.000000019399 -1522.60560291693 -0.000000039915 -1522.60560292033 -0.000000003406 -1522.60560292051 -0.000000000179 -1522.60560292051 0.000000000001 -1522.60560292050 0.000000000007 -1522.60560292 10 1.516710779181e+03 -6.858913744806e+03 2.184033032984e+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= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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 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 -88.051791 -76.498956 -18.817027 -18.795880 -18.785720 -18.777202 -14.002585 -10.049096 -9.986951 -9.976361 -9.942496 -9.940814 -9.926998 -9.926332 -9.920619 -9.918509 -9.903572 -9.903162 -7.652596 -6.467956 -5.679423 -5.665829 -5.663900 -4.685023 -4.684035 -4.683192 -1.020986 -0.969153 -0.941175 -0.930863 -0.814161 -0.792328 -0.740970 -0.705907 -0.690405 -0.672783 -0.640767 -0.619706 -0.609275 -0.575140 -0.563556 -0.532019 -0.512876 -0.490172 -0.482988 -0.467083 -0.454569 -0.440997 -0.430120 -0.424260 -0.416441 -0.404546 -0.401506 -0.397354 -0.392170 -0.381997 -0.371264 -0.366195 -0.357642 -0.350286 -0.343605 -0.332953 -0.331252 -0.326705 -0.315728 -0.302369 -0.291510 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.05179 -76.49896 -18.81703 -18.79588 -18.78572 -18.77720 -14.00259 -10.04910 -9.98695 -9.97636 -9.94250 -9.94081 -9.92700 -9.92633 -9.92062 -9.91851 -9.90357 -9.90316 -7.65260 -6.46796 -5.67942 -5.66583 -5.66390 -4.68502 -4.68404 -4.68319 -1.02099 -0.96915 -0.94118 -0.93086 -0.81416 -0.79233 -0.74097 -0.70591 -0.69040 -0.67278 -0.64077 -0.61971 -0.60928 -0.57514 -0.56356 -0.53202 -0.51288 -0.49017 -0.48299 -0.46708 -0.45457 -0.44100 -0.43012 -0.42426 -0.41644 -0.40455 -0.40151 -0.39735 -0.39217 -0.38200 -0.37126 -0.36620 -0.35764 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74113 1.22723 0.97880 1.00900 1.08522 0.91219 1.79135 1.79706 1.80481 0.21281 0.21193 0.21084 0.59876 0.67029 0.76746 0.57819 0.70118 0.90746 0.74230 1.22724 0.95489 1.02652 1.02485 0.44907 1.82965 1.82986 1.82802 0.16421 0.16528 0.16653 0.57142 0.55737 0.52672 0.33964 0.38816 0.32242 1.13241 0.85925 0.95010 0.91355 1.01943 1.15578 1.23661 0.19218 0.36694 0.45585 1.13237 0.85938 0.93532 0.94495 1.11430 1.12229 1.18204 0.38633 0.36317 0.48697 1.13250 0.85929 0.94656 0.94821 1.13475 1.07982 1.16886 0.41110 0.34246 0.42092 1.13246 0.85926 0.96255 0.87764 1.24636 1.10368 1.04650 0.42392 0.27557 0.38432 1.15913 0.83136 0.80627 0.83517 1.00308 1.16599 0.97080 0.33552 0.54721 0.29901 1.17452 0.81406 0.75245 0.53536 0.84623 0.77321 0.89863 0.02876 0.09699 0.04118 1.17429 0.81386 0.74909 0.47884 0.90174 0.89334 0.82996 -0.08002 -0.08513 0.21144 1.17447 0.81387 0.77198 0.34321 0.88177 0.82618 0.80965 -0.05988 0.01279 0.15111 1.17461 0.81382 0.80381 0.25405 0.80356 0.89846 0.74101 0.03894 0.08470 0.15278 1.17423 0.81432 0.72651 0.69135 0.88171 0.92889 0.90899 0.15076 0.21089 0.19312 1.17423 0.81434 0.72737 0.68257 0.93102 0.92804 0.85933 0.22468 0.21770 0.12078 1.17441 0.81398 0.75629 0.56103 0.93924 0.90902 0.75432 0.17598 -0.00064 0.23326 1.17437 0.81405 0.75547 0.53630 0.94006 0.90074 0.78019 0.19421 0.01452 0.23331 1.17439 0.81416 0.75361 0.52895 0.90679 0.93278 0.77344 0.02327 0.10501 0.22856 1.17445 0.81413 0.76057 0.52484 0.90827 0.94001 0.74598 0.00668 0.10661 0.21630 1.17438 0.81433 0.75121 0.67283 0.85114 0.82708 0.94490 0.13533 0.13019 0.17813 0.51289 0.25204 0.50754 0.28167 0.50879 0.25417 0.50838 0.26832 0.50741 0.27424 0.50917 0.24300 0.50801 0.27028 0.51234 0.22370 0.50752 0.21426 0.51486 0.24957 0.51450 0.24814 0.45339 0.10670 0.48228 0.16303 0.51037 0.26107 0.51104 0.23950 0.51155 0.25196 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 P O O O O N 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 H -0.205729 0.885833 -0.282110 -0.527114 -0.444466 -0.312255 -0.953537 0.038606 0.112590 0.274854 0.234260 -0.680767 -0.680057 -0.316891 -0.343231 -0.240964 -0.197821 -0.479512 0.235077 0.210786 0.237038 0.223301 0.218355 0.247826 0.221709 0.263955 0.278228 0.235571 0.237351 0.439909 0.354696 0.228561 0.249464 0.236483 0.00000 -2.68967790e+00 3.49842877e-01 4.74417810e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8365 0.8892 1.2058 6.9987 -135.1979 -103.8096 -119.2304 -2.8010 -2.5702 1.3451 -15.7853 15.6030 0.1823 -2.8010 -2.5702 1.3451 -386.0849 -45.7793 -117.5281 -62.4566 6.3383 -29.3815 -65.0193 15.5051 -49.3430 9.5657 -6296.1506 -2120.1044 -693.3731 -74.7033 27.0554 76.2561 -65.6332 108.6634 -2.0453 -1274.3277 -1073.5109 -518.9938 34.6560 -16.2876 56.4829 0 -1522.6056029 3.955E-9 5.614E-5 -11.7359826,11.6004794,0.1355032,-2.0824474,-1.9108881,1.000057 C01 [X(C11H16N1O4P1S1)] -2.6896779 0.3498429 0.4744178 @ -0.000070732 0.000063673 -0.000053297 -0.000020495 -0.000085726 0.000020622 -0.000193820 0.000014161 -0.000102583 -0.000016027 0.000072927 0.000164957 0.000027237 0.000024918 0.000051625 -0.000041371 -0.000149897 -0.000067201 0.000035040 -0.000001638 -0.000161877 0.000028529 -0.000052329 0.000028944 0.000036540 0.000051959 0.000018766 -0.000063745 -0.000065303 -0.000054005 0.000266815 0.000126315 0.000084572 -0.000003426 0.000020377 0.000015816 0.000006648 0.000041001 -0.000010276 0.000007106 -0.000057870 0.000053558 -0.000004204 0.000021118 -0.000007979 -0.000034819 0.000022035 0.000007581 0.000042376 0.000003618 -0.000001540 0.000051096 -0.000055187 -0.000098892 -0.000010635 0.000006288 -0.000012605 -0.000007179 -0.000014584 -0.000003971 -0.000005322 -0.000012317 0.000000293 -0.000012098 -0.000013527 0.000001656 0.000003687 -0.000004481 -0.000001686 0.000003190 0.000006042 -0.000002284 -0.000004091 -0.000005230 -0.000002770 0.000008636 0.000009210 0.000002899 0.000012157 -0.000001365 0.000003863 0.000013708 -0.000001564 0.000023663 0.000003625 -0.000001439 0.000009868 0.000051263 -0.000005998 0.000067909 -0.000041979 0.000046354 -0.000020705 -0.000027983 0.000020746 0.000011049 -0.000034254 -0.000004348 0.000015264 -0.000005473 -0.000017938 0.000018768 273.1607609999998 AuxInfo=1/0/N:12,13,18,16,17,14,15,8,9,10,11,7,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,17.4,18.1/rA:34S1P4OOOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3;;s4s9;s3s6s9;s8;s8;s9;s10;s14;s15s16;s5;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000090479 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H16NO4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.1607609999998 0 1 AuxInfo=1/0/N:12,13,18,16,17,14,15,8,9,10,11,7,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,17.4,18.1/rA:34S1P4OOOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3;;s4s9;s3s6s9;s8;s8;s9;s10;s14;s15s16;s5;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23242.inp" -scrdir="/scratch/" chk=000090479-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090479 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 31 16 16 16 16 14 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 1 0 0 0 0 2 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 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| 0.000227 0.000064 0.044702 0.013921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.243878e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.5643249082 228 520 228 76 76 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 0 273.1607609999998 AuxInfo=1/0/N:12,13,18,16,17,14,15,8,9,10,11,7,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,17.4,18.1/rA:34S1P4OOOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3;;s4s9;s3s6s9;s8;s8;s9;s10;s14;s15s16;s5;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.054279 0.000000 7.166289 5.528494 0.000000 3.360391 1.798944 4.181634 0.000000 3.126035 1.727917 6.261176 2.604354 0.000000 5.506623 3.684756 2.318089 2.921351 4.405705 0.000000 3.220744 1.700805 4.970822 2.625473 2.835239 2.808231 0.000000 8.171203 6.379734 1.513989 5.240997 6.922572 2.765321 5.555697 0.000000 5.134886 3.874341 2.381621 2.449674 4.970214 2.464557 3.815019 3.792688 0.000000 3.889829 2.824743 3.678240 1.402730 3.967576 3.065709 3.328654 4.997532 1.427985 0.000000 5.804034 4.161476 1.387478 2.931430 5.014312 1.265719 3.632018 2.481417 1.490483 2.556256 0.000000 9.411797 7.612707 2.415250 6.283868 8.016421 4.153533 6.960479 1.529363 4.753496 5.980544 3.668947 0.000000 8.580616 6.923979 2.476429 6.040755 7.683790 3.299596 5.805311 1.535071 4.436171 5.691399 3.200296 2.573749 0.000000 6.069422 5.118652 2.770322 3.731123 6.309845 3.656879 5.064580 4.244468 1.422667 2.450358 2.512238 4.956545 4.714140 0.000000 3.794544 3.478692 4.819681 2.433071 4.682672 4.447011 4.295336 6.236884 2.466942 1.414773 3.845559 7.119260 6.868132 2.824327 0.000000 6.009019 5.505426 4.165150 4.227851 6.781430 4.869160 5.742735 5.647117 2.463458 2.831076 3.813210 6.280380 6.077331 1.407515 2.450503 0.000000 4.978483 4.814669 5.012413 3.719571 6.080873 5.183114 5.411333 6.506004 2.842247 2.445986 4.330657 7.247955 7.027044 2.441447 1.409727 1.415819 0.000000 4.526289 2.769490 5.797990 3.020843 1.483069 3.999487 3.262457 6.203904 5.066327 4.394040 4.730289 7.194588 7.087035 6.470020 5.397371 7.187599 6.726513 0.000000 7.847090 5.931750 2.116022 4.940160 6.262669 2.398016 5.084552 1.105348 4.020469 5.000067 2.571770 2.192030 2.178899 4.787450 6.347050 6.176491 6.842525 5.394422 0.000000 10.226860 8.361841 3.395512 7.144424 8.664985 4.821940 7.593095 2.168269 5.755279 6.953403 4.554043 1.104948 2.848169 6.017316 8.145121 7.358290 8.321310 7.722741 2.551644 0.000000 9.305320 7.483134 2.645935 6.034562 7.719543 4.320197 7.055428 2.181620 4.729149 5.817362 3.778107 1.103048 3.524641 5.011730 6.926453 6.262971 7.120569 6.845764 2.525276 1.791599 0.000000 9.833010 8.158379 2.670596 6.757575 8.719874 4.752366 7.531692 2.181259 4.905351 6.233481 4.049400 1.104087 2.823557 4.785454 7.230315 6.023911 7.142523 8.021423 3.108319 1.791529 1.790746 0.000000 9.443697 7.722495 3.441614 6.929277 8.354792 4.085788 6.514626 2.173252 5.488294 6.700615 4.174439 2.843307 1.105330 5.811139 7.921117 7.178446 8.123268 7.627983 2.545488 2.671964 3.852665 3.191084 0.000000 7.834956 6.253204 2.749664 5.604866 7.123802 2.811652 4.984300 2.188180 4.188304 5.314956 2.980077 3.524694 1.102897 4.616568 6.496557 5.932635 6.751981 6.649285 2.498434 3.850860 4.354300 3.830205 1.787189 0.000000 9.016541 7.499711 2.722292 6.520775 8.403117 4.006319 6.450119 2.184860 4.584740 5.943460 3.615049 2.826588 1.104366 4.521078 6.970209 5.799769 6.905613 7.918564 3.098446 3.204794 3.826964 2.627202 1.790209 1.797424 0.000000 7.056227 5.989207 2.419413 4.606970 7.133744 3.883583 5.714201 3.754674 2.167393 3.435058 2.690510 4.312872 4.094298 1.093494 3.917703 2.178247 3.438066 7.134196 4.509350 5.353478 4.515671 3.962559 5.169788 4.175973 3.711392 0.000000 3.162867 3.293639 5.780669 2.645395 4.371450 5.140185 4.459626 7.148707 3.448615 2.164656 4.717647 8.053876 7.811242 3.917984 1.093976 3.449575 2.187684 5.314098 7.147551 9.057804 7.800734 8.231783 8.838330 7.383394 7.981810 5.011209 0.000000 6.967727 6.577008 4.806894 5.321638 7.872846 5.791396 6.765314 6.232350 3.452621 3.925668 4.682712 6.717516 6.556340 2.172404 3.442827 1.094607 2.183312 8.273938 6.892817 7.787320 6.749457 6.289303 7.641214 6.495435 6.105879 2.511601 4.357881 0.000000 5.329213 5.529870 6.079115 4.598180 6.779647 6.258357 6.260695 7.578399 3.937498 3.435396 5.425570 8.272765 8.070972 3.435729 2.169659 2.182878 1.095293 7.554069 7.934703 9.356033 8.124342 8.110575 9.171994 7.790373 7.892342 4.347671 2.517251 2.519383 0.000000 4.099331 2.372394 4.034161 2.585375 3.326535 1.803056 1.038265 4.528831 3.254015 3.135937 2.755434 5.949140 4.799392 4.531860 4.330451 5.423245 5.332729 3.352991 4.061745 6.563966 6.090416 6.538449 5.507677 4.023773 5.484636 5.043071 4.718729 6.426263 6.290550 0.000000 3.361095 2.381520 5.732037 3.581319 3.478659 3.567088 1.018042 6.223467 4.624343 4.173569 4.434830 7.687228 6.261492 5.767191 4.997881 6.384988 6.042025 4.001217 5.766477 8.263545 7.876914 8.237582 6.909355 5.329786 6.891155 6.379428 5.102530 7.357497 6.822691 1.793824 0.000000 4.833753 2.951576 5.484223 3.324930 2.144381 3.473944 2.818121 5.694034 5.031633 4.587477 4.435125 6.799504 6.421058 6.453249 5.739938 7.314646 7.006483 1.106034 4.817570 7.237337 6.596068 7.664770 6.878693 5.913518 7.320167 7.008678 5.799229 8.387414 7.906677 2.768627 3.463743 0.000000 4.942726 3.116637 5.160754 2.690195 2.130913 3.721328 3.691019 5.641533 4.534752 3.962910 4.223562 6.479732 6.702823 5.891874 5.006461 6.637894 6.261888 1.102614 4.892568 7.064903 6.016196 7.284762 7.286299 6.413736 7.483348 6.523417 5.034734 7.700719 7.120016 3.552641 4.581540 1.811069 0.000000 5.158493 3.647451 6.793945 4.033798 2.054280 5.039674 4.210775 7.108156 6.136737 5.422072 5.788378 8.017051 8.024710 7.529729 6.340475 8.214352 7.692665 1.100475 6.232005 8.471602 7.605473 8.895337 8.488811 7.613602 8.898206 8.194963 6.148228 9.299451 8.469916 4.378508 4.829839 1.809964 1.813830 0.000000 C11H16NO4PS 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 0 273.1607609999998 AuxInfo=1/0/N:12,13,18,16,17,14,15,8,9,10,11,7,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,17.4,18.1/rA:34S1P4OOOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3;;s4s9;s3s6s9;s8;s8;s9;s10;s14;s15s16;s5;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4831845 0.2192554 0.1694703 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= 54380 LenC2= 9618 LenP2D= 29638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.78D-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= 216 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1522.11926460016 -1522.10390872834 0.015355871817 -1522.45863174901 -0.354723020670 -1522.44431040113 0.014321347883 -1522.58875598192 -0.144445580790 -1522.60280024511 -0.014044263192 -1522.60504876644 -0.002248521324 -1522.60546701875 -0.000418252317 -1522.60550992433 -0.000042905576 -1522.60551290755 -0.000002983220 -1522.60558579700 -0.000072889449 -1522.60558567426 0.000000122734 -1522.60558624577 -0.000000571510 -1522.60558642228 -0.000000176502 -1522.60558646057 -0.000000038291 -1522.60558646199 -0.000000001422 -1522.60558646214 -0.000000000155 -1522.60558646213 0.000000000013 -1522.60558646218 -0.000000000050 -1522.60558646 19 1.516710906868e+03 -6.858913808245e+03 2.184032990007e+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= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789186. 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= 1.16D-14 1.00D-09 XBig12= 4.40D+02 8.68D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.79D+02 3.42D+00. 102 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 9.68D-01 1.41D-01. 102 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 4.86D-04 3.30D-03. 72 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.03D-07 2.56D-05. 10 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 8.24D-12 3.67D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.74D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 493 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.833 -11.985 205.734 -3.578 3.147 118.366 424.690 -35.647 393.349 -10.928 9.880 201.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2354.400S 2017-06-16T20:22:15.000+02:00 -88.05179 -76.49895 -18.81703 -18.79587 -18.78572 -18.77720 -14.00259 -10.04909 -9.98695 -9.97637 -9.94250 -9.94081 -9.92699 -9.92633 -9.92062 -9.91851 -9.90357 -9.90317 -7.65259 -6.46796 -5.67942 -5.66582 -5.66390 -4.68502 -4.68404 -4.68319 -1.02099 -0.96915 -0.94118 -0.93086 -0.81416 -0.79232 -0.74097 -0.70591 -0.69041 -0.67278 -0.64077 -0.61971 -0.60928 -0.57514 -0.56356 -0.53202 -0.51288 -0.49017 -0.48299 -0.46708 -0.45457 -0.44100 -0.43012 -0.42426 -0.41644 -0.40455 -0.40151 -0.39735 -0.39217 -0.38200 -0.37126 -0.36620 -0.35765 -0.35029 -0.34360 -0.33295 -0.33125 -0.32671 -0.31573 -0.30237 -0.29151 -0.27927 -0.27070 -0.25499 -0.24845 -0.24070 -0.23909 -0.22434 -0.20716 -0.19781 -0.09585 -0.06767 -0.04474 -0.02038 -0.01711 0.02086 0.04328 0.04628 0.07412 0.08151 0.08590 0.09850 0.10258 0.10549 0.11969 0.12544 0.12652 0.13074 0.13839 0.14338 0.14876 0.15566 0.16358 0.16550 0.17595 0.17708 0.17937 0.18237 0.19715 0.20060 0.21251 0.21708 0.23359 0.23982 0.25052 0.25579 0.25876 0.26254 0.26817 0.27161 0.27891 0.29024 0.30280 0.31273 0.31830 0.32226 0.33325 0.33457 0.34758 0.35244 0.35498 0.36616 0.37506 0.37734 0.38566 0.38887 0.39782 0.40664 0.41063 0.42379 0.43216 0.44803 0.45622 0.46327 0.47094 0.48247 0.49222 0.49728 0.50362 0.51469 0.53317 0.55544 0.55937 0.59112 0.59874 0.60535 0.61507 0.61909 0.63884 0.66678 0.68515 0.70886 0.71550 0.72870 0.75305 0.77109 0.78185 0.82108 0.83253 0.84393 0.87036 0.88154 0.89784 0.90239 0.92708 0.93176 0.94228 0.95241 0.96908 0.97788 0.98784 1.00115 1.02147 1.03219 1.04460 1.05714 1.06106 1.08237 1.10111 1.10700 1.11837 1.12035 1.13533 1.14882 1.18860 1.21165 1.22760 1.24427 1.26959 1.29888 1.33686 1.45419 1.58705 1.67586 1.74459 1.76970 4.61392 4.63107 4.67782 5.13909 5.15285 5.23319 6.21974 7.30638 22.25334 22.46778 22.48783 22.51486 22.55952 22.56812 22.61158 22.61722 22.65392 22.66963 22.76077 31.45473 41.46696 41.50167 41.53962 41.56619 166.57454 191.49355 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 P O O O O N 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 H -0.205902 0.886265 -0.282100 -0.527143 -0.444511 -0.312267 -0.953651 0.038654 0.112717 0.274722 0.234224 -0.680880 -0.680114 -0.316916 -0.343165 -0.240976 -0.197846 -0.479469 0.235082 0.210824 0.237070 0.223319 0.218359 0.247848 0.221717 0.263954 0.278205 0.235559 0.237344 0.439904 0.354705 0.228550 0.249444 0.236474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S P O O O O N C C C C C C C C C C C -0.205902 0.886265 -0.282100 -0.527143 -0.444511 -0.312267 -0.159042 0.273736 0.112717 0.274722 0.234224 -0.009668 0.007811 -0.052962 -0.064960 -0.005417 0.039498 0.234999 0.00000 2.72874335e+00 -2.28482458e-01 2.92681250e-01 2.34832803e+02 -1.19848412e+01 2.05733849e+02 -3.57834377e+00 3.14679433e+00 1.18366387e+02 -4.2896 -1.6477 -0.0016 -0.0014 0.0023 10.1597 25.2868 40.9319 53.7555 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 24.5834 40.7581 53.7376 57.6675 80.5512 85.3307 91.7922 110.9015 114.3277 135.2881 161.6454 167.8269 196.2495 215.4762 230.4822 237.7193 244.9577 262.8230 290.7314 321.6693 357.3940 375.5461 383.7501 395.4020 414.1331 442.9979 459.0578 464.6029 524.6602 537.1762 570.3937 611.0519 650.7124 673.2613 684.5904 761.8025 770.2527 786.1794 795.0706 823.2323 851.3277 879.6986 882.2625 901.5763 928.0660 943.0992 958.1552 963.7972 993.4176 1034.6205 1045.6584 1061.1753 1099.7625 1106.9366 1127.1916 1131.0518 1157.2227 1175.4438 1182.3979 1202.0622 1242.7848 1270.7844 1326.9118 1335.3878 1378.3306 1383.3353 1400.3142 1418.6190 1424.8072 1455.7986 1457.9902 1465.3043 1469.7145 1470.9310 1473.6181 1486.7069 1540.4707 1571.9201 1589.3216 1608.5567 2984.0539 2990.7896 2995.1261 3035.5345 3086.0361 3090.8338 3095.3025 3100.6701 3105.7281 3127.8414 3139.9422 3156.7687 3172.7173 3180.4739 3250.5962 3643.2096 5.2907 3.1535 4.4742 4.2304 3.1747 4.4018 3.6596 2.5242 2.1364 3.7470 6.2437 4.2977 1.0333 3.7822 1.9243 2.6366 3.3496 3.8165 5.5549 5.3473 3.7663 4.5484 4.3061 3.7469 2.1061 2.3248 3.6288 3.5078 4.4275 5.2242 5.3781 8.2491 6.5385 7.8019 5.0344 4.1907 1.8543 2.3580 5.8169 1.2650 6.0315 5.1080 1.4788 2.7416 1.2191 1.3613 8.9025 1.4042 1.3373 3.1428 2.1669 1.6327 1.7078 1.2446 1.9015 1.2976 2.0601 1.0749 1.9495 3.3649 3.0840 1.4671 1.5022 1.3849 10.5577 1.2604 1.2304 1.1255 2.1705 1.0524 1.0526 1.0530 2.1024 1.1050 1.0823 1.0505 1.5342 4.0483 4.2423 5.5392 1.0302 1.0358 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