Gaussian 09 GINC-KIMIK2155 CBGUSER 000151554 EM64L-G09RevD.01 2-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 309.6171999999998 0 1 AuxInfo=1/0/N:20,21,10,17,18,13,9,14,22,8,16,11,12,15,19,1,7,3,4,5,6,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:34ClOOO1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;;s3s9s11;s10s11;s2;s4s7s14;s2;s16;s16;s5s6s11;s17;s18;s1s20s21;s9;s10;s7;s13;s14;s14;s17;s18;s20;s21;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19372.inp" -scrdir="/scratch/" chk=000151554.chk nprocshared=12 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 000151554 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 13 14 14 14 16 16 17 17 18 18 20 20 21 21 22 14 16 12 33 15 19 34 19 8 15 25 9 10 12 23 13 24 12 13 19 26 15 27 28 17 18 20 29 21 30 22 31 22 32 1.7208 1.4126 1.3744 1.363 0.9702 1.2274 1.3606 0.981 1.2341 1.3953 1.4012 1.018 1.3949 1.3948 1.3948 1.0877 1.3949 1.081 1.3948 1.3949 1.4563 1.087 1.5132 1.0978 1.0957 1.3881 1.3881 1.3949 1.0856 1.3949 1.0862 1.3949 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 19 8 8 15 7 7 9 8 8 12 8 8 13 12 12 13 3 3 9 10 10 11 2 2 2 15 15 27 4 4 7 2 2 17 16 16 20 16 16 21 5 5 6 17 17 22 18 18 22 1 1 20 2 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 33 34 15 25 25 9 10 10 12 23 23 13 24 24 13 19 19 9 11 11 11 26 26 15 27 28 27 28 28 7 14 14 17 18 18 20 29 29 21 30 30 6 11 11 22 31 31 22 32 32 20 21 21 117.137 110.6671 111.8441 128.1457 115.2698 116.5845 120.0041 119.9968 119.9991 120.0007 120.4144 119.5849 120.0037 124.2615 115.7346 120.0054 120.8922 119.1024 119.1148 120.8855 119.9997 119.9914 118.3296 121.6743 108.8337 112.3304 109.8403 106.515 108.7713 110.428 127.2901 120.4906 112.2184 119.5245 119.5118 120.9636 119.5182 122.6475 117.8141 119.5212 120.6556 119.8232 122.2498 112.3962 125.354 120.0012 119.2181 120.7797 119.9979 119.191 120.8111 119.9958 120.0063 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 16 16 16 14 14 33 33 34 34 15 15 25 25 8 8 25 25 7 7 10 10 7 7 9 9 8 8 23 23 8 8 24 24 13 13 19 19 12 12 19 19 12 12 13 13 2 2 27 27 28 28 2 2 18 18 2 2 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32 32 2 2 2 2 2 3 3 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 14 14 14 16 16 12 12 19 19 8 8 8 8 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 19 19 19 19 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 15 27 28 17 18 9 11 6 11 9 10 9 10 4 14 4 14 12 23 12 23 13 24 13 24 3 11 3 11 11 26 11 26 3 9 3 9 10 26 10 26 5 6 5 6 4 7 4 7 4 7 20 29 20 29 21 30 21 30 22 31 22 31 22 32 22 32 1 21 1 21 1 20 1 20 150.5271 32.83 -90.4919 30.0027 -149.8939 176.9383 -3.0389 -0.0385 -179.9868 -179.9886 -0.0104 -0.0269 179.9512 -0.3396 -179.9942 179.6992 0.0446 179.9728 -0.0133 -0.0053 -179.9915 -179.978 0.1914 0.0001 -179.8305 -179.9674 0.01 0.0189 179.9963 0.0004 -179.2298 179.845 0.6147 179.9675 -0.0095 -0.0088 -179.9859 0.0043 179.2081 179.9811 -0.8151 149.9237 -30.0226 -30.0528 150.0008 0.0636 179.7448 121.3855 -58.9334 -119.5843 60.0968 -179.893 1.7785 0.0021 -178.3265 179.904 -0.062 0.009 -179.9571 -0.0096 -179.6453 178.3992 -1.2365 -0.0125 -179.9947 179.9539 -0.0284 -179.9904 0.0061 -0.3605 179.636 -179.9986 0.005 -0.0166 179.987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66200 LenC2= 9635 LenP2D= 30699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.61D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00393 0.01185 0.01517 0.01695 0.01785 0.01890 0.01909 0.02060 0.02109 0.02145 0.02155 0.02156 0.02157 0.02157 0.02159 0.02160 0.02164 0.02174 0.02178 0.02188 0.02193 0.02202 0.02212 0.02245 0.02317 0.03293 0.05470 0.06451 0.07355 0.07471 0.10845 0.13550 0.14360 0.15546 0.15941 0.15997 0.16002 0.16004 0.16016 0.16025 0.16062 0.19948 0.20775 0.21946 0.22217 0.22864 0.22931 0.23113 0.23614 0.23784 0.23922 0.24657 0.24683 0.24966 0.25025 0.26040 0.29112 0.29510 0.30799 0.32592 0.33598 0.34071 0.35061 0.35096 0.35164 0.35169 0.35260 0.35372 0.35398 0.36187 0.36833 0.38441 0.40975 0.42469 0.42532 0.43158 0.44404 0.44851 0.45712 0.46202 0.46340 0.46482 0.46502 0.46815 0.47404 0.47879 0.48836 0.51137 0.51578 0.52114 0.52805 0.59297 0.75709 0.82336 0.91706 RFO step: Lambda=-1.08166557D-06. 1 2 3 0.00121417 0.00000291 0.00000000 0.00000097 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.44361 2.77197 2.66523 2.60387 1.93117 2.38937 2.62408 1.87947 2.42023 2.67574 2.61691 1.94260 2.67234 2.70301 2.66474 2.06919 2.64321 2.06052 2.72141 2.68875 2.75532 2.06704 2.90345 2.09337 2.09264 2.67404 2.67439 2.67238 2.06624 2.66164 2.06714 2.65657 2.06656 2.66604 2.06641 2.06344 1.88741 1.90195 2.24905 2.04874 1.98539 2.04079 2.13687 2.10552 2.09967 2.12281 2.06071 2.07356 2.08801 2.12162 2.07477 2.06403 2.14438 2.06047 2.13431 2.08841 2.12444 2.09500 2.06374 1.91341 1.93621 1.93538 1.88818 1.88946 1.89997 2.21093 2.08069 1.99156 2.16066 2.01666 2.10586 2.08402 2.12360 2.07557 2.09243 2.08438 2.10638 2.10004 2.01733 2.16581 2.08435 2.09697 2.10187 2.07850 2.10152 2.10316 2.08230 2.07968 2.12121 3.13893 1.05464 -1.05889 0.00226 -3.13864 -3.14072 0.00048 0.00003 3.14080 -3.13783 0.00394 -0.00190 3.13987 -0.00560 3.13639 3.14149 0.00029 3.14123 -0.00036 -0.00054 3.14106 3.14159 -0.00001 0.00018 -3.14142 -3.14134 0.00063 0.00026 -3.14096 0.00007 -3.14146 -3.14152 0.00014 -3.14158 -0.00038 -0.00109 3.14011 0.00003 3.14156 -3.14041 0.00113 -3.14086 -0.00013 -0.00042 3.14032 -3.13621 0.00502 -1.02266 2.11857 1.03365 -2.10830 -3.14037 0.00143 0.00050 -3.14089 3.14036 -0.00135 -0.00057 3.14091 0.00005 -3.14149 3.14144 -0.00010 0.00008 -3.14147 -3.14139 0.00024 3.14146 -0.00054 -0.00018 3.14100 -3.14153 0.00047 0.00003 -3.14116 0.00008 0.00030 0.00010 0.00001 -0.00024 -0.00002 0.00012 0.00006 -0.00015 0.00005 0.00008 0.00003 0.00004 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00016 -0.00004 0.00019 0.00000 0.00012 -0.00015 0.00010 0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00011 0.00002 0.00011 0.00001 -0.00012 -0.00007 0.00011 -0.00004 0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00006 0.00018 -0.00013 -0.00015 0.00014 0.00001 0.00004 -0.00001 -0.00003 -0.00004 -0.00003 0.00004 0.00006 -0.00006 0.00003 0.00014 -0.00015 0.00002 0.00004 0.00001 -0.00005 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00009 -0.00010 0.00019 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00005 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00003 -0.00004 0.00003 0.00003 0.00007 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00005 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 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 -0.00005 0.00011 0.00003 -0.00005 0.00005 -0.00003 -0.00006 0.00000 0.00002 -0.00009 0.00001 0.00008 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00009 0.00001 0.00004 -0.00001 0.00009 -0.00016 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00007 0.00012 0.00002 -0.00006 0.00005 -0.00001 0.00006 -0.00007 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00023 -0.00021 -0.00010 0.00014 -0.00004 0.00001 -0.00003 0.00003 0.00003 0.00011 -0.00020 0.00004 -0.00021 0.00021 0.00003 0.00009 -0.00012 -0.00002 0.00004 -0.00002 0.00003 0.00003 -0.00006 0.00000 0.00000 0.00000 -0.00009 -0.00004 0.00013 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00005 -0.00019 -0.00041 0.00151 0.00142 0.00001 -0.00005 0.00052 0.00039 -0.00036 -0.00050 0.00069 0.00055 0.00123 0.00112 0.00022 0.00011 -0.00004 -0.00001 0.00010 0.00012 -0.00005 -0.00017 -0.00019 -0.00031 -0.00002 0.00004 -0.00005 0.00002 0.00014 0.00014 0.00026 0.00026 -0.00002 -0.00009 0.00020 0.00013 -0.00001 -0.00001 -0.00023 -0.00023 0.00036 0.00022 0.00059 0.00045 -0.00023 -0.00013 -0.00006 0.00005 0.00011 0.00021 -0.00016 0.00002 -0.00007 0.00011 0.00016 0.00018 0.00008 0.00010 0.00001 0.00006 -0.00016 -0.00011 -0.00003 -0.00003 -0.00005 -0.00005 0.00001 0.00004 -0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00048 0.00087 0.00004 0.00023 -0.00075 0.00008 0.00049 0.00011 -0.00039 0.00020 0.00009 0.00004 0.00017 0.00005 0.00001 0.00001 0.00009 -0.00002 -0.00001 -0.00011 0.00041 -0.00001 0.00023 -0.00036 0.00022 0.00011 0.00015 0.00000 0.00005 -0.00003 0.00003 -0.00003 0.00001 0.00005 0.00002 -0.00008 -0.00051 -0.00002 0.00033 0.00007 -0.00039 -0.00028 0.00041 -0.00013 -0.00005 0.00007 -0.00002 0.00008 -0.00016 0.00007 -0.00009 -0.00006 0.00015 -0.00026 0.00012 0.00015 0.00003 0.00007 -0.00010 -0.00044 -0.00053 0.00018 0.00056 -0.00021 0.00046 0.00037 -0.00060 0.00022 0.00022 -0.00001 -0.00021 0.00013 -0.00009 -0.00004 0.00009 -0.00012 0.00003 0.00008 -0.00039 0.00031 -0.00002 -0.00006 0.00008 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00053 0.00044 0.00010 -0.00060 -0.00088 -0.00011 0.00008 -0.00060 0.00013 -0.00191 -0.00215 0.00108 0.00085 0.00246 0.00132 -0.00044 -0.00159 -0.00020 -0.00020 0.00004 0.00003 0.00036 0.00051 0.00012 0.00027 0.00000 -0.00019 0.00000 -0.00018 -0.00012 0.00010 -0.00027 -0.00005 -0.00001 0.00018 -0.00004 0.00015 -0.00003 -0.00024 0.00001 -0.00021 -0.00005 0.00070 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0.00002 0.00001 -0.00003 0.00047 0.00025 -0.00031 0.00091 0.00054 -0.00010 0.00003 -0.00008 0.00052 -0.00227 -0.00265 0.00177 0.00139 0.00370 0.00244 -0.00022 -0.00148 -0.00023 -0.00021 0.00013 0.00016 0.00032 0.00035 -0.00007 -0.00004 -0.00002 -0.00014 -0.00004 -0.00017 0.00002 0.00024 -0.00001 0.00021 -0.00004 0.00009 0.00015 0.00028 -0.00003 -0.00025 -0.00023 -0.00044 0.00031 0.00093 0.00050 0.00112 -0.00026 0.00089 -0.00065 0.00051 0.00026 0.00141 -0.00050 -0.00042 -0.00012 -0.00003 0.00057 0.00074 0.00022 0.00039 -0.00003 -0.00005 -0.00012 -0.00013 -0.00017 -0.00003 -0.00034 -0.00019 -0.00003 0.00009 -0.00002 0.00010 0.00013 0.00002 -0.00001 -0.00013 3.44403 2.77294 2.66531 2.60405 1.93047 2.38942 2.62451 1.87958 2.41987 2.67585 2.61701 1.94272 2.67248 2.70302 2.66476 2.06919 2.64329 2.06051 2.72149 2.68865 2.75578 2.06702 2.90377 2.09284 2.09297 2.67414 2.67453 2.67238 2.06628 2.66162 2.06716 2.65652 2.06657 2.66611 2.06643 2.06329 1.88702 1.90195 2.24932 2.04887 1.98499 2.04057 2.13721 2.10540 2.09965 2.12284 2.06069 2.07365 2.08789 2.12165 2.07467 2.06419 2.14432 2.06011 2.13456 2.08852 2.12448 2.09504 2.06367 1.91300 1.93579 1.93536 1.88879 1.88905 1.90064 2.21134 2.08018 1.99166 2.16086 2.01668 2.10564 2.08418 2.12353 2.07547 2.09252 2.08426 2.10640 2.10003 2.01690 2.16626 2.08433 2.09689 2.10197 2.07852 2.10151 2.10315 2.08232 2.07969 2.12118 3.13941 1.05488 -1.05920 0.00317 -3.13810 -3.14082 0.00051 -0.00005 3.14132 -3.14011 0.00129 -0.00013 3.14126 -0.00190 3.13883 3.14127 -0.00119 3.14100 -0.00057 -0.00040 3.14121 -3.14128 0.00033 0.00011 -3.14146 -3.14136 0.00049 0.00021 -3.14113 0.00009 -3.14122 -3.14152 0.00035 3.14157 -0.00029 -0.00094 3.14039 0.00000 3.14132 -3.14064 0.00068 -3.14056 0.00080 0.00008 3.14144 -3.13647 0.00591 -1.02330 2.11908 1.03391 -2.10689 -3.14088 0.00101 0.00038 -3.14092 3.14094 -0.00061 -0.00034 3.14130 0.00002 -3.14153 3.14133 -0.00023 -0.00009 -3.14150 3.14146 0.00004 3.14143 -0.00045 -0.00020 3.14110 -3.14140 0.00049 0.00002 -3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000062 0.004808 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.197033e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 13 14 14 14 16 16 17 17 18 18 20 20 21 21 22 14 16 12 33 15 19 34 19 8 15 25 9 10 12 23 13 24 12 13 19 26 15 27 28 17 18 20 29 21 30 22 31 22 32 1.8223 1.4669 1.4104 1.3779 1.0219 1.2644 1.3886 0.9946 1.2807 1.4159 1.3848 1.028 1.4141 1.4304 1.4101 1.095 1.3987 1.0904 1.4401 1.4228 1.4581 1.0938 1.5364 1.1078 1.1074 1.415 1.4152 1.4142 1.0934 1.4085 1.0939 1.4058 1.0936 1.4108 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 14 12 19 8 8 15 7 7 9 8 8 12 8 8 13 12 12 13 3 3 9 10 10 11 2 2 2 15 15 27 4 4 7 2 2 17 16 16 20 16 16 21 5 5 6 17 17 22 18 18 22 1 1 20 2 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 33 34 15 25 25 9 10 10 12 23 23 13 24 24 13 19 19 9 11 11 11 26 26 15 27 28 27 28 28 7 14 14 17 18 18 20 29 29 21 30 30 6 11 11 22 31 31 22 32 32 20 21 21 118.2263 108.1407 108.9736 128.8609 117.384 113.7544 116.9287 122.4338 120.6374 120.3024 121.6279 118.0697 118.8062 119.634 121.5598 118.8757 118.2602 122.8641 118.0564 122.2868 119.6568 121.7214 120.0348 118.2438 109.6304 110.9368 110.8889 108.1848 108.258 108.8603 126.6771 119.2147 114.1081 123.7968 115.546 120.6571 119.4056 121.6731 118.9213 119.8874 119.4261 120.6865 120.3234 115.5847 124.0919 119.4245 120.1473 120.4282 119.0891 120.4085 120.5024 119.3071 119.1566 121.5362 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 16 16 16 14 14 33 33 34 34 15 15 25 25 8 8 25 25 7 7 10 10 7 7 9 9 8 8 23 23 8 8 24 24 13 13 19 19 12 12 19 19 12 12 13 13 2 2 27 27 28 28 2 2 18 18 2 2 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32 2 2 2 2 2 3 3 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 14 14 14 16 16 12 12 19 19 8 8 8 8 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 19 19 19 19 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 15 27 28 17 18 9 11 6 11 9 10 9 10 4 14 4 14 12 23 12 23 13 24 13 24 3 11 3 11 11 26 11 26 3 9 3 9 10 26 10 26 5 6 5 6 4 7 4 7 4 7 20 29 20 29 21 30 21 30 22 31 22 31 22 32 22 32 1 21 1 21 1 20 1 179.8476 60.4261 -60.6702 0.1297 -179.8309 -179.9501 0.0278 0.0018 179.9547 -179.7847 0.2257 -0.1091 179.9013 -0.3206 179.7019 179.9941 0.0166 179.9794 -0.0206 -0.0307 179.9692 -180.0003 -0.0008 0.0104 -179.99 -179.9854 0.0362 0.0147 -179.9638 0.0039 -179.9927 -179.9956 0.0078 180.0007 -0.0218 -0.0623 179.9152 0.0018 179.9984 -179.9321 0.0645 -179.9583 -0.0074 -0.024 179.9269 -179.6916 0.2877 -58.5939 121.3854 59.224 -120.7967 -179.9302 0.0817 0.0285 -179.9596 179.9295 -0.0772 -0.0325 179.9609 0.0029 -179.9941 179.9914 -0.0056 0.0049 -179.9932 180.0116 0.0135 179.9926 -0.0309 -0.0104 179.9661 -179.9965 0.027 0.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.6171999999998 AuxInfo=1/0/N:20,21,10,17,18,13,9,14,22,8,16,11,12,15,19,1,7,3,4,5,6,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:34ClOOO1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;;s3s9s11;s10s11;s2;s4s7s14;s2;s16;s16;s5s6s11;s17;s18;s1s20s21;s9;s10;s7;s13;s14;s14;s17;s18;s20;s21;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.871454 0.000000 13.370418 8.424865 0.000000 8.286073 2.607040 6.644042 0.000000 14.664382 9.318385 4.091457 6.830121 0.000000 15.249167 9.879668 2.758692 7.615308 2.272949 0.000000 8.895010 3.630981 4.793984 2.356632 6.275143 6.443370 0.000000 10.221650 4.884083 3.653201 3.009055 4.917769 5.068576 1.395299 0.000000 11.118138 6.047295 2.377593 4.388090 4.713057 4.321424 2.416392 1.394852 0.000000 10.795324 5.257641 4.152492 2.861848 4.099328 4.766825 2.416283 1.394830 2.415925 0.000000 12.917249 7.540627 2.398943 5.265642 2.341361 2.392480 4.184921 2.789622 2.415863 2.415883 0.000000 12.441795 7.285106 1.362952 5.347093 3.586337 2.948199 3.690819 2.415896 1.394775 2.789649 1.394828 0.000000 12.154308 6.644320 3.667192 4.186507 2.730008 3.569227 3.690866 2.416004 2.789755 1.394878 1.394864 2.416010 0.000000 6.635359 1.412635 7.169208 2.383523 8.497199 8.836471 2.420042 3.778790 4.802868 4.443904 6.541620 6.109335 5.831462 0.000000 7.958428 2.380233 6.116885 1.227413 7.035928 7.506666 1.401167 2.515005 3.753237 2.959996 5.169155 4.927881 4.354269 1.513216 0.000000 4.497025 1.374430 9.489072 3.885919 10.520434 11.091700 4.737482 6.046060 7.125574 6.502244 8.742991 8.409263 7.888136 2.378186 3.603937 0.000000 3.999816 2.386701 9.655989 4.839121 11.183958 11.532414 5.092295 6.473526 7.356472 7.176504 9.247624 8.713382 8.562097 2.777519 4.242832 1.388126 0.000000 3.999892 2.386553 10.561088 4.558162 11.212686 12.002790 5.822190 7.040369 8.202902 7.303825 9.621063 9.422624 8.651344 3.601540 4.581687 1.388132 2.415898 0.000000 14.336245 8.954857 2.843307 6.599469 1.360576 1.234143 5.641121 4.245837 3.755686 3.741086 1.456331 2.480386 2.458162 7.989269 6.595385 10.166722 10.697735 11.002750 0.000000 2.703087 3.658447 10.878352 6.132713 12.451173 12.827472 6.410295 7.781785 8.619211 8.492111 10.542442 9.979147 9.869695 4.146986 5.585603 2.404270 1.394863 2.789660 11.987932 0.000000 2.703229 3.658380 11.689302 5.913591 12.477085 13.252060 7.004258 8.259422 9.352154 8.600061 10.871595 10.604175 9.947305 4.738633 5.847227 2.404315 2.789727 1.394867 12.260994 2.415971 0.000000 1.720768 4.150686 11.833872 6.586914 13.051107 13.632887 7.256487 8.585611 9.537517 9.129415 11.290735 10.855744 10.499122 4.956599 6.268469 2.776257 2.416000 2.415964 12.714440 1.394877 1.394877 0.000000 10.890000 6.158579 2.606456 4.920377 5.669878 5.015047 2.657006 2.159795 1.087663 3.404398 3.398750 2.150901 3.877397 4.805759 4.057432 7.116082 7.138859 8.287678 4.628940 8.343925 9.345885 9.370862 0.000000 10.362495 4.760911 5.231436 2.182649 4.685184 5.646878 2.719292 2.193591 3.422034 1.081006 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22406 0.97425 1.01006 1.08661 0.92288 1.78607 1.80260 1.80044 0.22814 0.22696 0.22765 0.71734 0.92573 0.89264 0.58798 0.93222 0.91775 1.13220 0.85947 0.93837 0.89042 0.99577 1.18970 1.29174 0.15587 0.32965 0.43752 1.13220 0.85953 0.94405 0.88055 1.04831 1.16237 1.28382 0.20883 0.38431 0.49904 1.13249 0.85918 0.97730 0.84502 1.32956 1.05792 1.00743 0.41738 0.18791 0.36182 1.13229 0.85944 0.95128 0.87342 1.11837 1.13586 1.22269 0.31552 0.33836 0.45768 1.13246 0.85925 0.96690 0.86229 1.17371 1.15437 1.07704 0.30285 0.36418 0.38114 1.15910 0.83112 0.82232 0.74489 0.98072 0.98794 1.16960 0.11942 0.16436 0.48056 1.17435 0.81404 0.77212 0.24268 0.82990 0.97102 0.79826 -0.11566 -0.25421 0.18421 1.17419 0.81410 0.73914 0.54861 0.90819 0.93338 0.84288 0.19455 0.18041 0.26604 1.17425 0.81406 0.74613 0.54946 0.94097 0.93312 0.79417 0.07017 0.12235 0.23692 1.17413 0.81396 0.74713 0.39384 0.89306 0.92793 0.87355 -0.03524 -0.14255 0.25376 1.17439 0.81386 0.77682 0.28306 0.90521 0.85772 0.79952 -0.01440 0.01586 0.17468 1.17438 0.81392 0.75481 0.57190 0.93027 0.95318 0.73588 0.03930 0.13735 0.21285 1.17423 0.81409 0.73932 0.66173 0.83049 0.85277 0.97731 0.09822 0.13775 0.17658 1.17446 0.81400 0.78832 0.22360 0.89514 0.86897 0.74922 0.09889 0.05504 0.15584 1.17437 0.81402 0.77864 0.24653 0.79249 0.96044 0.82208 -0.02058 -0.08405 0.14484 1.17427 0.81412 0.74999 0.50532 0.91696 0.92428 0.82352 0.06253 0.11621 0.24978 1.17431 0.81409 0.75185 0.52994 0.90423 0.94736 0.79767 0.05552 0.18350 0.20075 1.17452 0.81382 0.80464 0.20228 0.94476 0.78822 0.75688 0.15599 0.11041 0.14744 1.17435 0.81404 0.75112 0.51901 0.89956 0.94009 0.79252 0.01172 0.11894 0.18046 1.17436 0.81408 0.75475 0.49684 0.91135 0.92101 0.79800 0.06832 0.01441 0.21391 1.17433 0.81402 0.75092 0.61179 0.80721 0.95396 0.85196 -0.01738 0.02829 0.21172 0.51366 0.23188 0.50979 0.17520 0.50029 0.18826 0.51509 0.21618 0.51290 0.25717 0.51614 0.24477 0.52015 0.22669 0.51300 0.21653 0.51627 0.23097 0.51526 0.22632 0.47736 0.14228 0.47675 0.13560 0.7168 1.7938 0.7818 2.0839 -145.9655 -127.1406 -136.5831 -15.8702 9.3580 -4.7462 -9.4024 9.4225 -0.0200 -15.8702 9.3580 -4.7462 371.7355 -26.1710 -24.9840 36.5584 -145.4699 54.8219 73.4499 -4.1547 -5.4992 14.2799 -20072.1760 -1023.8405 -376.1223 -450.7957 853.1906 26.8947 -23.8377 193.7256 -7.3576 -3095.6152 -3325.3400 -246.2451 -110.8176 61.7696 39.4560 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 0 309.6171999999998 AuxInfo=1/0/N:20,21,10,17,18,13,9,14,22,8,16,11,12,15,19,1,7,3,4,5,6,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:34ClOOO1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;;s3s9s11;s10s11;s2;s4s7s14;s2;s16;s16;s5s6s11;s17;s18;s1s20s21;s9;s10;s7;s13;s14;s14;s17;s18;s20;s21;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029274 0.000000 11.942363 6.768510 0.000000 9.322808 3.630328 6.714657 0.000000 14.941402 9.047228 4.253924 7.088996 0.000000 14.354192 8.829029 2.595192 7.803011 2.316093 0.000000 8.603171 2.597546 4.801612 2.368144 6.472491 6.476727 0.000000 9.915038 3.971587 3.690674 3.029748 5.075749 5.101884 1.415943 0.000000 10.170671 4.561776 2.390571 4.416751 4.872979 4.274357 2.412125 1.414143 0.000000 11.090092 5.066168 4.231946 2.947325 4.229117 4.884170 2.494660 1.430372 2.471308 0.000000 12.570771 6.758624 2.468286 5.386080 2.408907 2.420662 4.251232 2.836382 2.464137 2.464478 0.000000 11.533064 5.970659 1.377908 5.425330 3.722933 2.865336 3.715574 2.449604 1.410121 2.854593 1.440107 0.000000 12.336378 6.347334 3.742986 4.298385 2.830392 3.712037 3.749789 2.435254 2.825012 1.398725 1.422824 2.465222 0.000000 6.909401 1.466862 7.187618 2.419861 8.762114 8.925202 2.452855 3.832687 4.821973 4.567470 6.654844 6.162934 5.949353 0.000000 8.351485 2.454920 6.131141 1.264398 7.273969 7.604488 1.384811 2.526490 3.745477 3.054688 5.260102 4.963959 4.448071 1.536441 0.000000 4.621855 1.410381 7.915063 4.857682 10.429011 10.103601 4.002915 5.358784 5.831121 6.476532 8.112129 7.238353 7.751404 2.469371 3.775974 0.000000 4.112424 2.492344 9.228478 5.260688 11.466143 11.321117 4.995131 6.403966 7.053684 7.362743 9.222018 8.462871 8.706507 2.893605 4.411889 1.415040 0.000000 4.106743 2.390301 7.869513 6.019437 10.876755 10.250220 4.712467 5.920671 6.069875 7.195901 8.489181 7.426529 8.355900 3.737576 4.837095 1.415224 2.459155 0.000000 13.948494 8.197748 2.868967 6.758876 1.388606 1.280732 5.707866 4.293842 3.781152 3.811707 1.458055 2.487609 2.530190 8.111904 6.705364 9.537197 10.669471 9.850508 0.000000 2.793717 3.762177 10.345432 6.670072 12.802714 12.544750 6.334013 7.728110 8.271082 8.742570 10.520027 9.679417 10.069940 4.307138 5.820449 2.442791 1.414163 2.831037 11.955778 0.000000 2.795734 3.693976 9.150823 7.279987 12.273489 11.583854 6.110446 7.329150 7.446651 8.598655 9.880106 8.784373 9.764376 4.911789 6.145883 2.444013 2.838596 1.408479 11.227127 2.457909 0.000000 1.822277 4.207413 10.295491 7.539573 13.153415 12.647605 6.785989 8.109916 8.424228 9.270154 10.796712 9.804652 10.524908 5.120310 6.539580 2.799578 2.435047 2.430290 12.190900 1.405795 1.410806 0.000000 9.442773 4.211380 2.585536 4.937952 5.833032 4.913069 2.650235 2.196080 1.094970 3.473081 3.446237 2.154178 3.919817 4.801096 4.031881 5.329567 6.650794 5.342428 4.640586 7.760784 6.671071 7.753323 0.000000 11.087310 5.090224 5.321844 2.229361 4.888738 5.852642 2.740109 2.185694 3.452839 1.090381 3.458597 3.944781 2.177578 4.291573 2.766014 6.476418 7.177410 7.378935 4.704812 8.586463 8.751658 9.267989 4.369602 0.000000 7.828569 2.011334 4.815940 3.216431 7.121982 6.817696 1.027980 2.097764 2.553037 3.398296 4.785261 3.960405 4.532603 2.469977 2.030101 3.328155 4.503545 3.824620 6.209521 5.750225 5.232947 6.032475 2.340478 3.756190 0.000000 13.252519 7.230415 4.627269 4.746324 2.471170 4.022462 4.651279 3.433212 3.918709 2.164363 2.166535 3.449208 1.093829 6.676270 5.142861 8.640745 9.509214 9.329524 2.744113 10.896872 10.736202 11.433306 5.013399 2.516970 5.509387 0.000000 6.881756 2.130756 7.866652 2.713202 9.280087 9.538443 3.175325 4.484193 5.513368 5.093555 7.247904 6.822476 6.472158 1.107762 2.156415 2.783025 2.867646 4.098403 8.691407 4.217316 5.132038 5.160925 5.520582 4.707396 3.244414 7.130186 0.000000 6.885454 2.129867 7.857310 2.718211 9.274639 9.530634 3.172149 4.479234 5.505921 5.090477 7.241259 6.814443 6.467738 1.107378 2.157090 2.783824 2.868659 4.100194 8.684582 4.219657 5.134849 5.164046 5.512355 4.707220 3.238617 7.126866 1.801810 0.000000 4.959563 2.784177 9.507487 4.732893 11.351732 11.428974 4.968508 6.378213 7.221692 7.155893 9.213405 8.610252 8.539938 2.590702 4.108671 2.196061 1.093409 3.458633 10.671380 2.165864 3.931861 3.419746 6.978511 6.813878 4.693993 9.248495 2.373352 2.372434 0.000000 4.975783 2.580740 6.974444 6.092754 10.230810 9.429537 4.407222 5.443610 5.364941 6.805531 7.823716 6.661459 7.851967 4.044797 4.844515 2.172691 3.443868 1.093881 9.128579 3.924813 2.180129 3.429398 4.524734 7.144193 3.417273 8.876215 4.535716 4.536937 4.357400 0.000000 2.923909 4.663348 11.349645 7.216201 13.636878 13.489957 7.169743 8.580920 9.218002 9.505713 11.401157 10.628078 10.863635 4.967499 6.503831 3.436736 2.179252 3.924589 12.848685 1.093576 3.446664 2.174711 8.764616 9.251335 6.673521 11.637071 4.746046 4.748216 2.492190 5.018384 0.000000 2.926566 4.566255 9.361660 8.192999 12.748019 11.874115 6.818496 7.938370 7.878209 9.271189 10.339910 9.151152 10.359182 5.876787 7.013674 3.438463 3.932068 2.176853 11.628910 3.446315 1.093495 2.179951 7.001199 9.521607 5.873252 11.370459 6.136000 6.139034 5.025284 2.520217 4.346162 0.000000 12.963519 7.724626 1.021931 7.369925 3.676390 1.686842 5.630072 4.403198 3.236520 4.673072 2.477605 1.954436 3.888996 8.057627 6.909872 8.903081 10.198841 8.887374 2.314065 11.339062 10.172443 11.311705 3.580867 5.750048 5.745273 4.591603 8.718564 8.709390 10.437601 7.996327 12.333135 10.379856 0.000000 15.822046 9.974505 4.723070 8.083557 0.994573 2.364353 7.416244 6.009130 5.687578 5.216300 3.251318 4.436809 3.818199 9.733629 8.254440 11.344970 12.411117 11.738765 1.953321 13.735183 13.126632 14.045894 6.585897 5.882029 8.024581 3.442275 10.256257 10.250601 12.321134 11.050918 14.585767 13.559290 3.974073 0.000000 0.7540558 0.0701723 0.0642248 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= 225 225 225 225 225 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66200 LenC2= 9822 LenP2D= 31040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.99D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1467.95443802667 -1467.84776842939 0.106669597277 -1468.20562437218 -0.357855942788 -1468.24278127379 -0.037156901615 -1468.38054989145 -0.137768617653 -1468.38449914842 -0.003949256978 -1468.38543142892 -0.000932280499 -1468.38557186744 -0.000140438518 -1468.38559335674 -0.000021489300 -1468.38568031683 -0.000086960084 -1468.38567978144 0.000000535382 -1468.38568061321 -0.000000831762 -1468.38568073050 -0.000000117290 -1468.38568078186 -0.000000051367 -1468.38568078490 -0.000000003033 -1468.38568078500 -0.000000000103 -1468.38568078501 -0.000000000015 -1468.38568079 17 1.464057264126e+03 -6.837618932991e+03 2.211729296633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516430059. IVT= 213666 IEndB= 213666 NGot= 2818572288 MDV= 2310239242 LenX= 2310239242 LenY= 2310175297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.82022008e-01 7.05739964e-01 3.07565344e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.043176353 0.010309461 0.015521639 0.007177413 -0.028220043 -0.003302272 -0.015957355 0.027259357 0.002243636 0.013158988 -0.039288780 0.001862901 -0.004793247 -0.024042940 0.010351228 0.038088399 0.032239995 -0.006528587 -0.011147289 0.005641327 -0.001017826 -0.005226127 -0.005996439 -0.000729793 -0.003657100 0.014888960 -0.000193945 0.013506215 -0.030557231 0.000146990 0.012893889 -0.021618213 0.003724811 -0.003941769 0.009372014 -0.004411517 -0.015638321 -0.003055462 -0.000046704 0.006729457 0.013094849 -0.001310417 -0.000412539 0.021423176 -0.003540007 0.007417337 0.007639063 -0.002709673 -0.010304086 0.018212844 0.000687546 -0.002924428 -0.016609947 0.001203526 -0.026003234 -0.008769824 0.001314677 -0.003003571 0.010752862 -0.000314809 -0.003580704 -0.010181624 0.001503759 0.026226983 -0.004236957 -0.009402673 0.000911057 0.005994832 0.000440669 -0.010590494 0.001350376 -0.001782834 -0.003043155 0.004864625 -0.000363615 0.004656234 -0.001946395 0.001774454 -0.005776025 0.007545143 0.004546260 0.000397138 0.010323497 -0.005546948 0.004564179 0.002483628 -0.002205771 0.003967275 -0.003826294 -0.000620034 -0.003466342 0.004395978 0.000567770 -0.003984479 -0.002771378 0.002144703 0.025372319 -0.005324584 -0.003306633 0.011559735 -0.001345874 -0.000700511 0.043176353 0.012666080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1468.43630772076 -1468.43667681626 -0.000369095496 -1468.43667622902 0.000000587238 -1468.43667763810 -0.000001409079 -1468.43667426023 0.000003377867 -1468.43667216962 0.000002090606 -1468.43667477120 -0.000002601579 -1468.43667473780 0.000000033402 -1468.43667479733 -0.000000059528 -1468.43667479940 -0.000000002074 -1468.43667479951 -0.000000000112 -1468.43667479952 -0.000000000007 -1468.43667479953 -0.000000000011 -1468.43667480 13 1.462504482344e+03 -6.821995423069e+03 2.204699556451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516430059. IVT= 213666 IEndB= 213666 NGot= 2818572288 MDV= 2310239242 LenX= 2310239242 LenY= 2310175297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711799 -18.830252 -18.826663 -18.790135 -18.783841 -18.764397 -14.063846 -10.054476 -10.033952 -9.996720 -9.992862 -9.991757 -9.981988 -9.978791 -9.940035 -9.939339 -9.938806 -9.937377 -9.935709 -9.929482 -9.922836 -9.914416 -9.190800 -7.016641 -7.002746 -7.002487 -1.034129 -1.007402 -0.981022 -0.975983 -0.945432 -0.889078 -0.824107 -0.795142 -0.776517 -0.732851 -0.713852 -0.705006 -0.692675 -0.665223 -0.632679 -0.590255 -0.584081 -0.579883 -0.561704 -0.542348 -0.523850 -0.511020 -0.493268 -0.475410 -0.464775 -0.455362 -0.448496 -0.440091 -0.437756 -0.424610 -0.418769 -0.418073 -0.407312 -0.402564 -0.395223 -0.384969 -0.374660 -0.368250 -0.362924 -0.359779 -0.355713 -0.352923 -0.347798 -0.332975 -0.323157 -0.314365 -0.312632 -0.290016 -0.283781 -0.277963 -0.277640 -0.257804 -0.252712 -0.231904 -0.225552 -0.217365 -0.213492 -0.103105 -0.069100 -0.054468 -0.050673 -0.044098 -0.024229 0.006258 0.015823 0.027404 0.057574 0.071101 0.074457 0.078581 0.088598 0.103748 0.105539 0.114390 0.124677 0.129613 0.135272 0.139809 0.146168 0.160489 0.163418 0.167662 0.173849 0.184737 0.187266 0.188369 0.206396 0.218233 0.219853 0.231911 0.236509 0.239695 0.252551 0.255887 0.262151 0.269307 0.274117 0.276403 0.287545 0.289069 0.302241 0.304352 0.311283 0.325231 0.325973 0.330924 0.335266 0.338721 0.346186 0.349497 0.354660 0.365099 0.366498 0.371651 0.375413 0.375847 0.380148 0.392143 0.394807 0.399654 0.401278 0.406818 0.408212 0.417076 0.418162 0.424673 0.438398 0.448036 0.458283 0.467180 0.474667 0.492129 0.499775 0.500058 0.517078 0.534218 0.554630 0.561800 0.578691 0.588759 0.593917 0.602745 0.604685 0.611886 0.626650 0.638189 0.662872 0.665485 0.673678 0.677706 0.682950 0.718001 0.719611 0.746949 0.749519 0.767495 0.771452 0.779003 0.789503 0.804151 0.823284 0.831288 0.833847 0.858368 0.878319 0.892700 0.909550 0.920484 0.930431 0.942575 0.944606 0.952919 0.964805 0.980669 0.987401 1.003260 1.019841 1.034820 1.051405 1.056486 1.068758 1.085652 1.127635 1.150012 1.156026 1.181473 1.227776 1.255388 1.277244 1.301456 1.319419 1.354522 1.400966 1.441343 1.450229 1.566990 1.680902 1.705650 1.745772 1.779407 5.866301 5.897367 5.900758 8.796094 22.229556 22.257466 22.408376 22.472291 22.482017 22.541353 22.542931 22.562895 22.575529 22.593425 22.648332 22.660132 22.707589 22.743677 22.761385 31.479690 41.446355 41.520048 41.525319 41.533960 41.538743 217.697676 137.016898 29.116210 29.116020 29.115989 29.117493 29.117270 22.043974 15.956821 15.956638 15.957326 15.956117 15.956765 15.957120 15.956613 15.954860 15.955152 15.954831 15.952862 15.954674 15.954344 15.953012 15.953982 21.398105 20.479007 20.497661 20.497593 2.486548 2.486116 2.542715 2.517031 2.857639 2.117636 1.839865 1.642814 2.309100 1.792402 1.643346 1.804719 1.752026 2.043874 1.769418 1.552870 1.540951 1.762353 1.767363 1.787880 1.477327 1.552853 1.575038 1.654535 1.125606 1.722024 1.747677 2.007714 1.665232 1.504506 1.631903 1.433310 1.254153 1.466087 1.374606 1.867956 1.165468 2.072872 1.849678 1.501863 1.820603 1.825733 2.042731 1.622462 1.952810 1.678151 2.019496 2.401488 1.689214 2.388648 1.952376 1.155160 2.539437 2.421134 1.663854 1.870211 1.694324 1.960526 1.403792 1.726871 1.990591 1.743381 2.655941 2.028235 2.185849 1.590498 1.476039 1.479756 1.815970 1.620970 1.834710 1.998060 1.657046 1.779088 1.501416 1.355902 2.104718 1.541293 1.802189 1.937639 1.668694 1.987552 1.911000 1.734051 1.106458 1.724671 1.744366 1.996168 1.800872 1.128110 1.611723 1.205785 1.562168 1.264728 1.560309 1.728027 1.242023 1.827271 1.493728 1.699835 1.333987 1.460146 1.328398 1.840313 1.376447 1.758494 1.967259 1.921490 1.981260 1.431177 2.342059 2.187818 1.393081 1.510273 2.201171 1.520920 2.070856 2.063540 1.468559 2.369225 1.808616 2.484825 2.434274 1.970585 1.479302 2.038904 1.928269 1.521744 2.588711 2.482062 1.507296 3.168445 1.575419 2.526538 2.594473 2.470860 2.348363 2.085975 2.376989 2.689689 2.873743 3.068473 2.111331 2.795595 2.263911 2.650845 2.532325 2.631855 2.489352 3.235085 2.520659 2.766819 2.634233 2.429454 2.720731 2.939020 2.603172 2.589465 2.720000 2.512079 2.854996 2.723639 2.825955 2.618762 2.726240 2.734852 2.796122 2.880890 2.900940 2.899264 2.732417 2.935334 2.984866 2.872851 2.960651 2.929732 2.942678 2.805920 2.909122 2.561797 2.961708 3.446075 3.027731 2.838785 2.828418 2.945859 2.745154 3.027283 2.733579 2.741087 2.993799 3.049389 3.314770 3.213330 3.331119 4.879235 5.062826 5.185289 5.111671 5.362002 16.519022 16.516387 16.578942 34.859564 57.409129 57.409503 57.410398 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1.00949 1.27239 1.17055 0.22601 0.50947 0.39992 1.13249 0.85924 0.96413 0.88166 1.26098 1.07193 1.05254 0.45154 0.41951 0.24152 1.15913 0.83111 0.82525 0.74861 0.98252 1.13986 1.00463 0.14332 0.46766 0.15082 1.17443 0.81407 0.77083 0.30153 0.82020 0.78232 0.95605 -0.13543 0.19472 -0.25244 1.17425 0.81409 0.74040 0.57499 0.91390 0.82786 0.91725 0.22662 0.26611 0.14626 1.17431 0.81409 0.74680 0.56155 0.90453 0.78663 0.94889 0.02391 0.23993 0.16317 1.17420 0.81402 0.74329 0.44084 0.87151 0.86657 0.91875 -0.04852 0.27275 -0.15968 1.17447 0.81388 0.77543 0.33390 0.95048 0.77505 0.79614 -0.00672 0.18093 0.00921 1.17440 0.81395 0.75400 0.58803 0.94787 0.72798 0.92651 0.07135 0.22111 0.09024 1.17437 0.81406 0.74611 0.66126 0.90362 0.98522 0.71772 0.13504 0.20319 0.05077 1.17451 0.81403 0.78897 0.26711 0.89789 0.74269 0.84838 0.09825 0.16440 0.08532 1.17446 0.81407 0.77697 0.28067 0.76254 0.82156 0.94727 -0.03094 0.19911 -0.16714 1.17432 0.81418 0.74913 0.52379 0.90237 0.80058 0.93588 -0.01203 0.27509 0.15949 1.17434 0.81412 0.75074 0.54636 0.93212 0.78602 0.90953 0.11891 0.24334 0.09027 1.17462 0.81386 0.80357 0.22077 0.90190 0.73571 0.80879 0.11374 0.17414 0.08579 1.17438 0.81406 0.75217 0.54092 0.93180 0.76749 0.91437 0.10566 0.22341 -0.01890 1.17439 0.81411 0.75578 0.51457 0.89968 0.76572 0.94726 -0.05370 0.22657 0.13593 1.17448 0.81403 0.74817 0.64710 0.77035 0.84028 0.93020 -0.04135 0.25163 -0.01429 0.50949 0.23428 0.50501 0.18520 0.48081 0.15071 0.51116 0.21776 0.50717 0.24038 0.50737 0.24027 0.51507 0.22618 0.51090 0.23657 0.51094 0.23105 0.51076 0.22855 0.44473 0.16517 0.47008 0.13833 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 Cl O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.052014 -0.331778 -0.409017 -0.235731 -0.422103 -0.335539 -0.452902 0.573719 -0.601719 -0.363789 0.106253 0.197239 -0.315443 -0.391366 0.118449 0.421432 -0.322795 -0.365757 0.167113 -0.205373 -0.180314 -0.120600 0.256232 0.309787 0.368476 0.271071 0.252444 0.252355 0.258749 0.252530 0.258003 0.260690 0.390103 0.391593 0.00000 -2.23338166e-01 1.32358061e-02 3.55997986e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5677 0.0336 0.9049 1.0687 -130.6880 -137.6163 -141.2038 -0.6020 0.2719 0.2024 5.8147 -1.1136 -4.7011 -0.6020 0.2719 0.2024 466.3921 -35.5347 39.6841 65.0605 -33.2351 146.8408 -10.1507 -6.1363 25.7895 -7.1734 -16800.2209 -241.5004 -1905.0359 565.5095 -457.7351 640.5274 51.5712 -244.3687 39.0523 -3040.8582 -3252.8835 -345.4584 25.7375 -143.4611 202.0442 0 -1468.4366748 4.94E-9 9.315E-5 4.3230727,-0.8279414,-3.4951313,-0.4475919,0.2021168,0.150473 C01 [X(C15H12Cl1N1O5)] -0.2233382 0.0132358 0.355998 @ -0.000081658 0.000007141 -0.000020666 0.000053790 0.000004675 -0.000291364 0.000086245 0.000005515 -0.000121277 -0.000114982 0.000068098 0.000026947 0.000017417 0.000001105 0.000097217 0.000058527 0.000044228 0.000173781 0.000103849 0.000232215 -0.000081332 -0.000039660 -0.000118627 0.000090216 -0.000011543 0.000008627 -0.000092414 0.000056891 0.000014704 -0.000002957 -0.000062948 0.000012987 0.000168895 0.000033535 -0.000023400 0.000004433 0.000032400 0.000033994 -0.000045247 -0.000160726 -0.000233342 0.000445910 0.000173374 -0.000120953 -0.000051294 0.000006293 -0.000020559 0.000035515 -0.000068430 0.000016152 -0.000024768 -0.000053626 0.000013103 -0.000036403 0.000050821 -0.000058651 -0.000312314 0.000011898 0.000005882 -0.000008704 0.000043697 0.000003722 0.000013448 0.000035959 -0.000004421 0.000046942 -0.000004058 0.000005613 0.000002226 -0.000001644 -0.000004450 -0.000018230 -0.000069213 -0.000035502 0.000016465 0.000006267 -0.000009899 -0.000010060 0.000050646 0.000096048 -0.000118935 0.000026549 0.000102991 0.000046349 -0.000002723 -0.000012720 0.000011732 0.000002099 -0.000023031 -0.000000995 0.000002282 -0.000004902 0.000015656 -0.000002237 -0.000003452 -0.000007369 -0.000235483 -0.000003927 0.000064319 0.000056393 0.000001034 -0.000015721 309.6171999999998 AuxInfo=1/0/N:20,21,10,17,18,13,9,14,22,8,16,11,12,15,19,1,7,3,4,5,6,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:34ClOOO1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;;s3s9s11;s10s11;s2;s4s7s14;s2;s16;s16;s5s6s11;s17;s18;s1s20s21;s9;s10;s7;s13;s14;s14;s17;s18;s20;s21;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000151554 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12ClNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.6171999999998 0 1 AuxInfo=1/0/N:20,21,10,17,18,13,9,14,22,8,16,11,12,15,19,1,7,3,4,5,6,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:34ClOOO1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;;s3s9s11;s10s11;s2;s4s7s14;s2;s16;s16;s5s6s11;s17;s18;s1s20s21;s9;s10;s7;s13;s14;s14;s17;s18;s20;s21;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5028.inp" -scrdir="/scratch/" chk=000151554-Freq.chk nprocshared=12 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 000151554 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000430 0.000099 0.023682 0.007343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.666360e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1686.3546999604 252 588 252 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.6171999999998 AuxInfo=1/0/N:20,21,10,17,18,13,9,14,22,8,16,11,12,15,19,1,7,3,4,5,6,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:34ClOOO1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;;s3s9s11;s10s11;s2;s4s7s14;s2;s16;s16;s5s6s11;s17;s18;s1s20s21;s9;s10;s7;s13;s14;s14;s17;s18;s20;s21;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.029275 0.000000 11.942363 6.768509 0.000000 9.322808 3.630327 6.714657 0.000000 14.941402 9.047228 4.253924 7.088996 0.000000 14.354192 8.829028 2.595192 7.803011 2.316094 0.000000 8.603171 2.597546 4.801612 2.368144 6.472491 6.476726 0.000000 9.915038 3.971587 3.690674 3.029748 5.075750 5.101884 1.415943 0.000000 10.170672 4.561775 2.390572 4.416750 4.872979 4.274357 2.412125 1.414142 0.000000 11.090093 5.066168 4.231946 2.947325 4.229117 4.884170 2.494659 1.430372 2.471308 0.000000 12.570772 6.758623 2.468286 5.386079 2.408907 2.420663 4.251231 2.836382 2.464137 2.464478 0.000000 11.533064 5.970659 1.377909 5.425330 3.722933 2.865335 3.715573 2.449603 1.410121 2.854593 1.440107 0.000000 12.336378 6.347334 3.742986 4.298384 2.830393 3.712037 3.749789 2.435254 2.825011 1.398725 1.422823 2.465222 0.000000 6.909401 1.466862 7.187618 2.419860 8.762114 8.925202 2.452855 3.832687 4.821972 4.567470 6.654844 6.162933 5.949352 0.000000 8.351485 2.454920 6.131142 1.264397 7.273970 7.604489 1.384812 2.526490 3.745477 3.054689 5.260103 4.963959 4.448071 1.536440 0.000000 4.621855 1.410382 7.915063 4.857682 10.429011 10.103600 4.002915 5.358784 5.831121 6.476532 8.112129 7.238353 7.751403 2.469371 3.775974 0.000000 4.112425 2.492344 9.228477 5.260687 11.466143 11.321116 4.995131 6.403966 7.053683 7.362743 9.222018 8.462871 8.706506 2.893604 4.411889 1.415039 0.000000 4.106743 2.390301 7.869514 6.019436 10.876755 10.250219 4.712468 5.920672 6.069875 7.195901 8.489182 7.426530 8.355900 3.737576 4.837095 1.415225 2.459155 0.000000 13.948494 8.197748 2.868968 6.758875 1.388606 1.280732 5.707865 4.293842 3.781151 3.811707 1.458055 2.487609 2.530190 8.111903 6.705364 9.537197 10.669470 9.850508 0.000000 2.793717 3.762177 10.345431 6.670072 12.802714 12.544749 6.334013 7.728110 8.271082 8.742569 10.520027 9.679417 10.069939 4.307137 5.820449 2.442790 1.414163 2.831036 11.955777 0.000000 2.795734 3.693977 9.150823 7.279987 12.273490 11.583854 6.110447 7.329151 7.446652 8.598655 9.880106 8.784374 9.764376 4.911789 6.145883 2.444014 2.838597 1.408479 11.227128 2.457909 0.000000 1.822278 4.207413 10.295490 7.539573 13.153415 12.647605 6.785989 8.109916 8.424228 9.270154 10.796712 9.804651 10.524907 5.120310 6.539580 2.799578 2.435047 2.430289 12.190900 1.405795 1.410805 0.000000 9.442773 4.211380 2.585536 4.937952 5.833033 4.913069 2.650235 2.196080 1.094971 3.473082 3.446238 2.154179 3.919817 4.801096 4.031882 5.329567 6.650794 5.342428 4.640587 7.760783 6.671071 7.753323 0.000000 11.087310 5.090224 5.321843 2.229361 4.888738 5.852641 2.740109 2.185694 3.452838 1.090381 3.458597 3.944780 2.177578 4.291573 2.766014 6.476417 7.177410 7.378935 4.704811 8.586462 8.751658 9.267988 4.369602 0.000000 7.828569 2.011334 4.815940 3.216431 7.121983 6.817696 1.027980 2.097764 2.553037 3.398297 4.785261 3.960405 4.532603 2.469977 2.030102 3.328155 4.503545 3.824620 6.209521 5.750224 5.232948 6.032475 2.340478 3.756190 0.000000 13.252519 7.230414 4.627269 4.746324 2.471170 4.022463 4.651278 3.433212 3.918709 2.164363 2.166534 3.449208 1.093829 6.676270 5.142861 8.640745 9.509213 9.329524 2.744113 10.896872 10.736203 11.433306 5.013400 2.516970 5.509387 0.000000 6.881756 2.130757 7.866652 2.713201 9.280088 9.538443 3.175326 4.484193 5.513368 5.093555 7.247904 6.822476 6.472158 1.107762 2.156414 2.783026 2.867646 4.098403 8.691407 4.217316 5.132039 5.160925 5.520582 4.707395 3.244414 7.130186 0.000000 6.885455 2.129867 7.857310 2.718211 9.274639 9.530634 3.172150 4.479234 5.505921 5.090477 7.241259 6.814443 6.467738 1.107379 2.157089 2.783824 2.868659 4.100194 8.684581 4.219657 5.134850 5.164046 5.512355 4.707219 3.238618 7.126865 1.801811 0.000000 4.959563 2.784177 9.507488 4.732893 11.351732 11.428974 4.968509 6.378213 7.221692 7.155893 9.213404 8.610252 8.539938 2.590702 4.108671 2.196061 1.093409 3.458633 10.671380 2.165864 3.931862 3.419746 6.978511 6.813877 4.693993 9.248494 2.373352 2.372435 0.000000 4.975783 2.580740 6.974444 6.092754 10.230810 9.429537 4.407223 5.443610 5.364941 6.805532 7.823716 6.661459 7.851967 4.044797 4.844515 2.172692 3.443868 1.093882 9.128579 3.924813 2.180129 3.429397 4.524734 7.144193 3.417273 8.876215 4.535717 4.536937 4.357400 0.000000 2.923908 4.663349 11.349645 7.216201 13.636878 13.489956 7.169743 8.580920 9.218002 9.505713 11.401157 10.628079 10.863635 4.967499 6.503830 3.436736 2.179253 3.924588 12.848684 1.093576 3.446664 2.174711 8.764616 9.251335 6.673521 11.637071 4.746046 4.748217 2.492191 5.018384 0.000000 2.926566 4.566256 9.361660 8.192999 12.748020 11.874115 6.818497 7.938370 7.878209 9.271189 10.339911 9.151153 10.359182 5.876787 7.013674 3.438464 3.932068 2.176854 11.628910 3.446315 1.093495 2.179951 7.001199 9.521607 5.873252 11.370459 6.136001 6.139035 5.025284 2.520218 4.346162 0.000000 12.963520 7.724626 1.021932 7.369926 3.676391 1.686842 5.630072 4.403199 3.236520 4.673072 2.477606 1.954436 3.888996 8.057627 6.909873 8.903081 10.198841 8.887374 2.314066 11.339062 10.172444 11.311705 3.580867 5.750049 5.745273 4.591604 8.718564 8.709391 10.437602 7.996328 12.333136 10.379856 0.000000 15.822047 9.974505 4.723071 8.083557 0.994573 2.364354 7.416244 6.009130 5.687578 5.216300 3.251319 4.436809 3.818200 9.733629 8.254441 11.344971 12.411117 11.738766 1.953322 13.735183 13.126633 14.045894 6.585897 5.882029 8.024581 3.442276 10.256257 10.250601 12.321134 11.050919 14.585768 13.559291 3.974073 0.000000 C15H12ClNO5 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 0 309.6171999999998 AuxInfo=1/0/N:20,21,10,17,18,13,9,14,22,8,16,11,12,15,19,1,7,3,4,5,6,2/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:34ClOOO1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;;s3s9s11;s10s11;s2;s4s7s14;s2;s16;s16;s5s6s11;s17;s18;s1s20s21;s9;s10;s7;s13;s14;s14;s17;s18;s20;s21;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7540558 0.0701723 0.0642248 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66200 LenC2= 9822 LenP2D= 31040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.99D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1468.04254717724 -1467.90165716811 0.140890009125 -1468.26672175191 -0.365064583802 -1468.28954364684 -0.022821894924 -1468.42824705070 -0.138703403866 -1468.43530327607 -0.007056225368 -1468.43663104702 -0.001327770945 -1468.43674531518 -0.000114268163 -1468.43677021336 -0.000024898176 -1468.43671183730 0.000058376057 -1468.43671102535 0.000000811943 -1468.43671220487 -0.000001179511 -1468.43671223300 -0.000000028132 -1468.43671228052 -0.000000047517 -1468.43671228138 -0.000000000867 -1468.43671228152 -0.000000000141 -1468.43671228151 0.000000000011 -1468.43671228157 -0.000000000057 -1468.43671228 18 1.462504123700e+03 -6.821994484465e+03 2.204698948523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516430471. IVT= 214078 IEndB= 214078 NGot= 2818572288 MDV= 2310238830 LenX= 2310238830 LenY= 2310174885 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= 31878 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= 2818571692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226779. 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= 31878 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= 1.40D-14 1.00D-09 XBig12= 7.64D+02 1.49D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.81D+02 2.31D+00. 102 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 9.77D-01 1.43D-01. 102 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.29D-03 3.52D-03. 95 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 3.76D-07 7.56D-05. 26 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 3.23D-11 8.24D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.78D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 531 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.800 12.787 212.112 0.044 0.098 78.505 580.864 39.591 498.758 0.089 0.156 116.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2263.800S Sat Sep 2 17:06:20 2017 -100.71181 -18.83024 -18.82666 -18.79014 -18.78384 -18.76440 -14.06385 -10.05448 -10.03395 -9.99673 -9.99287 -9.99175 -9.98200 -9.97880 -9.94005 -9.93935 -9.93882 -9.93738 -9.93572 -9.92950 -9.92285 -9.91443 -9.19081 -7.01665 -7.00276 -7.00250 -1.03413 -1.00740 -0.98102 -0.97598 -0.94543 -0.88908 -0.82412 -0.79515 -0.77652 -0.73285 -0.71386 -0.70501 -0.69268 -0.66522 -0.63268 -0.59026 -0.58409 -0.57988 -0.56171 -0.54235 -0.52386 -0.51103 -0.49327 -0.47541 -0.46477 -0.45537 -0.44850 -0.44009 -0.43776 -0.42461 -0.41877 -0.41807 -0.40732 -0.40257 -0.39523 -0.38497 -0.37467 -0.36825 -0.36293 -0.35978 -0.35572 -0.35293 -0.34780 -0.33298 -0.32316 -0.31437 -0.31263 -0.29001 -0.28379 -0.27796 -0.27765 -0.25781 -0.25271 -0.23190 -0.22555 -0.21737 -0.21349 -0.10311 -0.06910 -0.05447 -0.05068 -0.04410 -0.02424 0.00625 0.01583 0.02740 0.05757 0.07110 0.07445 0.07857 0.08858 0.10374 0.10553 0.11439 0.12467 0.12961 0.13527 0.13981 0.14616 0.16048 0.16342 0.16765 0.17384 0.18473 0.18725 0.18837 0.20638 0.21822 0.21984 0.23190 0.23651 0.23964 0.25254 0.25586 0.26214 0.26931 0.27407 0.27639 0.28755 0.28906 0.30222 0.30435 0.31126 0.32521 0.32596 0.33091 0.33526 0.33868 0.34618 0.34950 0.35465 0.36509 0.36649 0.37165 0.37536 0.37584 0.38012 0.39210 0.39480 0.39963 0.40120 0.40682 0.40818 0.41705 0.41816 0.42466 0.43840 0.44804 0.45829 0.46718 0.47469 0.49213 0.49980 0.50006 0.51709 0.53423 0.55464 0.56178 0.57868 0.58877 0.59394 0.60274 0.60470 0.61189 0.62665 0.63819 0.66290 0.66549 0.67369 0.67768 0.68295 0.71803 0.71961 0.74696 0.74951 0.76748 0.77146 0.77902 0.78950 0.80412 0.82329 0.83129 0.83383 0.85834 0.87831 0.89270 0.90954 0.92048 0.93042 0.94256 0.94460 0.95290 0.96479 0.98066 0.98738 1.00324 1.01982 1.03481 1.05139 1.05649 1.06874 1.08566 1.12759 1.14999 1.15601 1.18143 1.22775 1.25538 1.27724 1.30144 1.31942 1.35451 1.40096 1.44136 1.45023 1.56700 1.68091 1.70565 1.74578 1.77942 5.86629 5.89736 5.90074 8.79607 22.22955 22.25746 22.40838 22.47229 22.48201 22.54134 22.54292 22.56289 22.57553 22.59341 22.64832 22.66012 22.70758 22.74367 22.76137 31.47969 41.44636 41.52005 41.52532 41.53396 41.53874 217.69766 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 Cl O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.052024 -0.331796 -0.409011 -0.235753 -0.422097 -0.335538 -0.453030 0.573621 -0.601713 -0.363779 0.106232 0.197340 -0.315511 -0.391240 0.118518 0.421463 -0.322896 -0.365739 0.167113 -0.205369 -0.180302 -0.120579 0.256259 0.309809 0.368499 0.271094 0.252418 0.252334 0.258765 0.252531 0.258007 0.260693 0.390097 0.391585 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O O O N C C C C C C C C C C C C C C C -0.052024 -0.331796 -0.018913 -0.235753 -0.030512 -0.335538 -0.084531 0.573621 -0.345454 -0.053970 0.106232 0.197340 -0.044417 0.113512 0.118518 0.421463 -0.064131 -0.113208 0.167113 0.052637 0.080390 -0.120579 0.00000 2.09544364e-01 3.64519119e-01 5.36463581e-03 3.54799685e+02 1.27874622e+01 2.12111829e+02 4.37992727e-02 9.75944841e-02 7.85050715e+01 0.0011 0.0014 0.0017 2.4464 5.6634 10.5708 17.4655 28.2490 33.6502 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 17.4536 28.2162 33.6495 48.3143 65.3229 108.7975 116.9726 121.2625 131.8012 143.6256 156.5379 229.6316 239.2937 255.2857 276.9381 300.8816 319.2447 321.0674 357.7268 411.6260 414.9040 432.8698 452.5425 472.0373 496.6657 509.8707 559.3021 571.7380 571.7792 584.5524 624.4528 632.2627 640.3642 668.7967 686.9354 694.7743 724.9022 751.7769 785.9420 786.4297 804.9800 820.0156 822.4285 848.6443 858.5120 882.4031 902.6572 931.5400 952.3791 984.9305 992.3563 997.3944 998.8241 1003.8394 1027.0216 1073.8953 1111.4025 1124.4392 1174.4232 1176.6946 1188.5575 1206.1531 1213.7336 1224.2147 1240.4736 1291.4609 1311.6691 1320.6924 1340.4577 1375.2609 1378.8117 1404.6953 1405.1551 1450.4144 1452.9640 1476.1512 1497.8621 1516.8123 1584.0433 1587.2873 1589.7157 1606.7618 1629.7930 1660.3169 2980.7783 3009.2851 3044.9998 3153.0476 3159.2233 3159.7713 3168.1966 3177.5464 3181.2146 3204.4247 3459.4303 3532.2863 8.1078 4.3369 9.7941 7.8833 8.2570 6.4678 8.2126 8.2289 9.1074 7.2216 2.8624 7.5184 5.5820 8.3643 8.9714 5.0154 7.1151 7.5884 7.0849 7.5840 2.9874 10.8525 2.8269 7.0978 2.7314 5.4429 5.5979 6.1983 1.2765 3.3203 7.0477 4.3523 7.0186 5.5992 3.3392 3.5742 5.2398 2.8513 4.8093 1.3689 1.2725 6.4867 1.5512 1.1279 1.4173 1.6837 5.8650 1.3393 1.3488 3.9901 4.0052 1.3160 5.4473 1.8099 4.7679 2.6110 1.3042 1.6788 1.5479 1.2093 2.0900 1.0700 3.5741 1.9111 2.0329 1.2668 2.0702 2.2150 1.4493 4.4243 4.4117 3.6510 7.1194 1.7723 1.5495 2.1259 3.2839 2.3167 5.5939 4.1563 6.0754 6.2683 5.6868 5.2902 1.0555 1.0689 1.1064 1.0923 1.0882 1.0888 1.0908 1.0968 1.0978 1.0957 1.0762 1.0641 0.0015 0.0020 0.0065 0.0108 0.0208 0.0451 0.0662 0.0713 0.0932 0.0878 0.0413 0.2336 0.1883 0.3212 0.4054 0.2675 0.4272 0.4609 0.5342 0.7571 0.3030 1.1981 0.3411 0.9318 0.3970 0.8337 1.0317 1.1938 0.2459 0.6685 1.6192 1.0251 1.6957 1.4756 0.9284 1.0165 1.6223 0.9495 1.7503 0.4988 0.4858 2.5699 0.6182 0.4786 0.6155 0.7724 2.8156 0.6847 0.7208 2.2806 2.3238 0.7713 3.2019 1.0746 2.9630 1.7741 0.9491 1.2506 1.2579 0.9865 1.7396 0.9171 3.1022 1.6875 1.8431 1.2448 2.0985 2.2763 1.5343 4.9302 4.9416 4.2445 8.2821 2.1966 1.9273 2.7293 4.3409 3.1403 8.2699 6.1698 9.0461 9.5346 8.8999 8.5922 5.5255 5.7030 6.0441 6.3982 6.3990 6.4047 6.4508 6.5244 6.5455 6.6290 7.5883 7.8227 0.0542 0.0081 0.0792 1.1116 2.8863 0.7456 3.2217 3.0153 4.1216 6.8062 7.2343 0.7556 0.8255 1.1860 0.3710 1.7845 0.9101 2.1179 25.1357 15.9220 0.0440 6.1781 22.2409 14.2740 23.2479 24.6242 4.8888 3.2605 108.5043 3.0745 0.2240 4.0005 4.6167 109.3924 47.8298 0.0790 6.4431 2.6837 4.2518 26.6979 9.7822 18.5467 81.2828 208.9852 16.7696 64.3902 5.4925 0.2338 0.1785 82.9719 42.2637 1.4999 70.2844 1.1001 312.0031 43.4281 16.8445 151.6959 149.5284 23.3987 12.6618 2.3146 374.9698 82.8666 12.4205 0.6191 187.6029 16.9313 0.7807 143.6501 379.6386 4.0288 27.4639 287.0684 22.8417 268.4593 115.2181 477.0916 62.6032 217.7815 27.6748 36.8595 283.5358 384.1725 18.9849 302.3052 12.9462 4.4547 10.6076 0.3445 1.3060 4.5703 0.7623 5.1770 159.3138 85.4070 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 -0.24 0.00 0.00 -0.18 0.00 0.00 -0.03 0.00 0.00 0.31 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 -0.09 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.19 0.00 0.00 0.15 0.00 0.00 0.12 0.00 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 -0.28 0.00 0.00 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