Gaussian 09 GINC-KIMIK2098 CBGUSER 000022509 EM64L-G09RevD.01 30-Apr-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 202.1445999999999 0 1 AuxInfo=1/0/N:11,16,14,15,6,4,12,13,8,5,10,7,9,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s1s2s3;s3;s3;s10;s10;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s8;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14415.inp" -scrdir="/scratch/" chk=000022509.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 7 9 9 9 10 11 5 6 17 18 7 19 20 8 21 22 8 23 12 13 24 25 26 14 27 15 28 16 29 16 30 31 1.3634 1.3903 1.2297 1.4152 1.4475 1.4703 1.5303 1.5316 1.0949 1.098 1.4874 1.0939 1.0949 1.4922 1.0948 1.0938 1.3364 1.0802 1.3696 1.3695 1.0931 1.0941 1.0944 1.3949 1.0826 1.3949 1.0847 1.3947 1.0863 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 9 10 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 1 1 5 6 6 7 1 1 2 3 3 12 3 3 3 24 24 25 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 11 11 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 8 8 7 23 23 2 3 3 12 13 13 24 25 26 25 26 26 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 116.3112 119.7416 120.5167 119.7417 106.467 112.0813 109.6136 112.0375 109.5819 107.0557 102.0251 111.1528 111.3782 112.4883 110.5533 109.1283 102.9974 111.5458 111.0662 110.3279 111.8628 108.9714 119.6543 127.1813 113.1609 110.8613 123.9 125.2115 121.7095 112.8151 125.4411 118.0991 118.121 123.7799 111.2762 108.5806 110.2473 108.7116 107.5354 110.4822 118.1091 125.0988 116.5474 118.1027 123.3557 118.533 120.0015 120.0518 119.935 120.0056 120.0192 119.975 120.0012 120.0038 119.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 9 9 7 7 10 10 11 11 9 9 11 11 9 9 9 10 10 10 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 19 19 20 20 4 4 21 21 22 22 1 1 5 5 3 3 13 13 3 3 12 12 10 10 27 27 10 10 28 28 12 12 29 29 13 13 30 30 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 8 2 3 1 2 1 2 12 13 12 13 24 25 26 24 25 26 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 1 8 1 8 1 8 7 23 7 23 7 23 6 23 6 23 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 120.7349 -59.9972 -0.0071 177.9733 -177.8862 0.0048 2.1168 -179.9922 -29.9933 149.9613 150.0037 -30.0417 26.4533 -93.1572 145.6801 -153.5437 86.8458 -34.3169 -20.0828 -140.1987 97.8779 -142.9125 96.9715 -24.9519 98.3644 -21.7515 -143.675 20.3596 -97.9637 140.2577 143.2169 24.8936 -96.885 -98.1084 143.5684 21.7897 -167.8226 12.8118 -48.6462 131.9882 73.6287 -105.7369 -12.9762 168.8358 106.1965 -71.9915 -132.3234 49.4886 -179.2258 -1.0666 0.0823 178.2414 179.9799 -5.915 0.0281 174.1332 -179.9753 -1.0581 -0.0235 178.8937 -0.0205 178.7321 -174.6307 4.122 0.0114 179.8308 -178.9591 0.8602 0.01 179.7659 -178.7442 1.0117 -0.0053 -179.7612 -179.8248 0.4193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7154 LenP2D= 23615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.52D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00503 0.00813 0.01085 0.01140 0.01181 0.01448 0.01508 0.01740 0.02010 0.02073 0.02152 0.02158 0.02164 0.02176 0.02217 0.02313 0.02337 0.02454 0.03429 0.03589 0.04929 0.05230 0.05886 0.05981 0.06237 0.07200 0.07348 0.07560 0.07681 0.08240 0.08371 0.09561 0.11174 0.15115 0.15929 0.15990 0.15999 0.16000 0.16032 0.16045 0.16068 0.16265 0.20976 0.21895 0.22017 0.22132 0.22741 0.23252 0.24977 0.25145 0.25947 0.28249 0.28549 0.31673 0.33140 0.33845 0.33962 0.34157 0.34249 0.34272 0.34286 0.34350 0.34363 0.34543 0.34829 0.35239 0.35257 0.35329 0.35393 0.35554 0.35899 0.36830 0.38226 0.38711 0.42473 0.43514 0.46408 0.46615 0.48226 0.49691 0.50000 0.52079 0.57449 0.60695 0.66045 0.90926 RFO step: Lambda=-5.92446604D-08. 1 2 3 0.00158208 0.00000166 0.00000000 0.00000125 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.67850 2.68442 2.36939 2.63808 2.73004 2.80370 2.94807 2.96179 2.08497 2.08755 2.86717 2.08935 2.09465 2.87742 2.09696 2.09071 2.56858 2.05766 2.68862 2.68773 2.07120 2.09076 2.08340 2.66512 2.05993 2.66654 2.06639 2.67123 2.07077 2.66807 2.07074 2.06945 2.12829 2.12100 2.10581 2.05446 1.84690 1.95917 1.91006 1.96144 1.90872 1.87717 1.78397 1.96776 1.96009 1.95842 1.92672 1.86819 1.81797 1.94817 1.95225 1.92738 1.96051 1.85958 1.99047 2.29951 1.99238 1.91518 2.17196 2.19515 2.15363 1.91101 2.21855 2.13587 2.07272 2.07415 1.90826 1.94751 1.90315 1.89030 1.90915 1.90518 2.09333 2.09306 2.09663 2.10422 2.10456 2.07426 2.11512 2.07381 2.09425 2.10443 2.08047 2.09827 2.07511 2.10432 2.10375 -3.12008 -0.02550 0.01708 -3.12658 -3.07971 0.05972 -0.00615 3.13328 -0.47217 2.70200 2.73553 -0.37349 0.41846 -1.67223 2.50508 -2.78864 1.40386 -0.70202 -0.32540 -2.43150 1.73940 -2.47086 1.70623 -0.40606 1.72948 -0.37662 -2.48890 0.33258 -1.74719 2.45419 2.47660 0.39682 -1.68497 -1.72320 2.48022 0.39842 -2.96753 0.21250 -0.85497 2.32505 1.22730 -1.87586 -0.21089 2.97371 1.88297 -1.21562 -2.32702 0.85758 -3.09604 0.00183 -0.00150 3.09638 -3.10783 0.05332 0.00116 -3.12087 3.10738 -0.05300 -0.00281 3.12000 0.00205 3.13989 3.12404 -0.02131 0.00127 3.13633 -3.12186 0.01320 -0.00358 3.14029 -3.14138 0.00250 0.00192 3.14122 -3.13308 0.00623 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00004 0.00000 0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00006 -0.00004 0.00013 0.00021 0.00005 0.00000 -0.00013 0.00005 0.00006 0.00010 -0.00001 0.00002 0.00017 0.00006 -0.00005 0.00009 0.00004 -0.00002 -0.00014 -0.00001 0.00000 0.00005 0.00015 -0.00004 0.00019 -0.00003 0.00011 0.00001 0.00000 0.00001 0.00003 -0.00016 0.00009 0.00003 -0.00009 -0.00018 0.00023 -0.00009 0.00020 -0.00007 -0.00009 -0.00015 0.00005 -0.00017 0.00011 0.00002 0.00013 -0.00016 -0.00012 0.00019 -0.00018 0.00012 0.00013 -0.00006 0.00016 -0.00010 -0.00013 0.00009 0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00013 0.00015 0.00001 0.00003 0.00002 0.00010 -0.00015 -0.00001 -0.00009 0.00035 -0.00026 -0.00004 0.00017 -0.00013 -0.00002 0.00011 -0.00009 -0.00004 0.00009 -0.00005 0.00003 -0.00001 -0.00002 0.00065 0.00052 -0.00026 -0.00033 -0.00037 -0.00044 0.00008 0.00001 0.00095 0.00071 0.00050 0.00027 -0.00057 -0.00072 -0.00073 -0.00012 -0.00027 -0.00029 -0.00166 -0.00173 -0.00181 -0.00192 -0.00199 -0.00207 -0.00190 -0.00196 -0.00204 0.00178 0.00214 0.00193 0.00205 0.00242 0.00221 0.00202 0.00238 0.00217 0.00088 0.00098 0.00091 0.00101 0.00115 0.00125 -0.00121 -0.00108 -0.00153 -0.00140 -0.00141 -0.00128 0.00027 0.00014 0.00014 0.00001 -0.00022 -0.00075 0.00001 -0.00052 0.00015 0.00010 -0.00008 -0.00012 0.00002 0.00008 0.00056 0.00062 0.00012 -0.00001 0.00016 0.00003 0.00002 -0.00009 -0.00004 -0.00016 -0.00010 0.00002 0.00004 0.00016 0.00008 0.00012 0.00001 -0.00014 -0.00008 -0.00004 -0.00007 -0.00008 0.00000 0.00002 0.00009 -0.00002 0.00001 0.00008 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00005 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00010 0.00002 0.00000 -0.00003 -0.00010 0.00006 -0.00010 0.00008 -0.00005 0.00009 -0.00007 0.00007 0.00000 0.00007 -0.00010 0.00003 -0.00007 -0.00004 0.00009 -0.00008 0.00006 0.00003 0.00003 0.00003 -0.00005 -0.00007 0.00000 0.00006 0.00006 -0.00012 0.00006 0.00006 -0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00007 0.00007 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00007 0.00006 -0.00001 -0.00002 0.00003 -0.00028 -0.00020 0.00021 0.00014 0.00101 0.00094 0.00093 0.00086 0.00082 0.00084 0.00089 0.00091 -0.00032 -0.00028 -0.00029 -0.00039 -0.00035 -0.00036 -0.00084 -0.00091 -0.00101 -0.00092 -0.00099 -0.00108 -0.00101 -0.00108 -0.00117 0.00087 0.00103 0.00096 0.00094 0.00109 0.00102 0.00107 0.00122 0.00115 0.00060 0.00054 0.00067 0.00061 0.00069 0.00063 -0.00056 -0.00044 -0.00069 -0.00057 -0.00066 -0.00054 -0.00007 -0.00019 0.00001 -0.00011 -0.00017 -0.00010 -0.00019 -0.00012 0.00011 0.00018 0.00012 0.00020 0.00013 0.00012 0.00006 0.00004 0.00001 0.00012 -0.00006 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00008 -0.00008 -0.00018 -0.00018 0.00001 0.00006 -0.00003 0.00000 0.00013 0.00001 -0.00008 -0.00021 0.00004 0.00008 0.00018 -0.00002 0.00003 0.00025 0.00008 -0.00006 0.00006 0.00002 -0.00001 -0.00012 0.00001 -0.00002 0.00006 0.00010 -0.00003 0.00014 -0.00001 0.00008 0.00001 0.00001 0.00001 0.00003 -0.00006 0.00011 0.00003 -0.00011 -0.00028 0.00029 -0.00019 0.00028 -0.00013 0.00000 -0.00023 0.00012 -0.00017 0.00018 -0.00009 0.00016 -0.00022 -0.00016 0.00028 -0.00026 0.00019 0.00016 -0.00003 0.00018 -0.00016 -0.00020 0.00010 0.00009 0.00002 -0.00010 0.00007 0.00005 -0.00019 0.00015 0.00001 0.00004 0.00001 0.00006 -0.00012 -0.00001 -0.00009 0.00028 -0.00018 -0.00005 0.00019 -0.00014 0.00000 0.00007 -0.00007 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00037 0.00032 -0.00005 -0.00019 0.00064 0.00050 0.00102 0.00088 0.00176 0.00155 0.00139 0.00117 -0.00089 -0.00100 -0.00102 -0.00052 -0.00062 -0.00065 -0.00251 -0.00264 -0.00282 -0.00284 -0.00298 -0.00315 -0.00290 -0.00304 -0.00322 0.00265 0.00317 0.00289 0.00299 0.00351 0.00323 0.00309 0.00361 0.00333 0.00149 0.00152 0.00158 0.00162 0.00185 0.00188 -0.00177 -0.00152 -0.00221 -0.00197 -0.00207 -0.00182 0.00020 -0.00005 0.00015 -0.00010 -0.00040 -0.00085 -0.00018 -0.00064 0.00025 0.00028 0.00004 0.00008 0.00015 0.00020 0.00061 0.00066 0.00014 0.00011 0.00010 0.00008 0.00003 -0.00009 -0.00002 -0.00014 -0.00017 -0.00005 -0.00015 -0.00003 2.67851 2.68448 2.36936 2.63808 2.73018 2.80372 2.94799 2.96158 2.08501 2.08763 2.86735 2.08932 2.09468 2.87767 2.09703 2.09064 2.56864 2.05768 2.68861 2.68762 2.07122 2.09075 2.08346 2.66522 2.05990 2.66668 2.06638 2.67131 2.07078 2.66807 2.07075 2.06947 2.12823 2.12111 2.10584 2.05434 1.84662 1.95946 1.90987 1.96172 1.90859 1.87717 1.78374 1.96788 1.95993 1.95860 1.92663 1.86835 1.81775 1.94801 1.95253 1.92712 1.96069 1.85974 1.99044 2.29970 1.99222 1.91499 2.17206 2.19524 2.15365 1.91091 2.21862 2.13592 2.07253 2.07430 1.90828 1.94755 1.90316 1.89036 1.90903 1.90518 2.09324 2.09334 2.09645 2.10417 2.10475 2.07412 2.11511 2.07388 2.09419 2.10440 2.08049 2.09827 2.07514 2.10429 2.10376 -3.11971 -0.02518 0.01703 -3.12677 -3.07907 0.06022 -0.00513 3.13416 -0.47040 2.70354 2.73692 -0.37232 0.41757 -1.67323 2.50405 -2.78915 1.40324 -0.70267 -0.32791 -2.43414 1.73658 -2.47371 1.70325 -0.40921 1.72657 -0.37966 -2.49212 0.33523 -1.74402 2.45708 2.47959 0.40033 -1.68175 -1.72011 2.48382 0.40174 -2.96604 0.21402 -0.85339 2.32667 1.22914 -1.87399 -0.21266 2.97218 1.88075 -1.21759 -2.32909 0.85576 -3.09584 0.00179 -0.00135 3.09628 -3.10822 0.05247 0.00098 -3.12151 3.10763 -0.05271 -0.00276 3.12008 0.00219 3.14009 3.12465 -0.02064 0.00141 3.13644 -3.12176 0.01328 -0.00355 3.14020 -3.14140 0.00236 0.00174 3.14117 -3.13323 0.00620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.007671 0.001582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.523199e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 7 9 9 9 10 11 5 6 17 18 7 19 20 8 21 22 8 23 12 13 24 25 26 14 27 15 28 16 29 16 30 31 1.4174 1.4205 1.2538 1.396 1.4447 1.4837 1.5601 1.5673 1.1033 1.1047 1.5172 1.1056 1.1084 1.5227 1.1097 1.1064 1.3592 1.0889 1.4228 1.4223 1.096 1.1064 1.1025 1.4103 1.0901 1.4111 1.0935 1.4136 1.0958 1.4119 1.0958 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 9 10 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 1 1 5 6 6 7 1 1 2 3 3 12 3 3 3 24 24 25 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 11 11 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 8 8 7 23 23 2 3 3 12 13 13 24 25 26 25 26 26 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 121.9421 121.5244 120.654 117.7118 105.8193 112.2522 109.4383 112.3825 109.3616 107.5539 102.2137 112.7442 112.3052 112.2093 110.3929 107.0396 104.1621 111.622 111.8557 110.4306 112.3287 106.5462 114.0455 131.7524 114.1548 109.732 124.4443 125.773 123.3937 109.4928 127.1134 122.3763 118.758 118.84 109.3354 111.5841 109.0424 108.306 109.3862 109.1589 119.9391 119.9234 120.1279 120.563 120.5822 118.8462 121.1872 118.8207 119.9918 120.5751 119.202 120.2219 118.8952 120.5687 120.536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 9 9 7 7 10 10 11 11 9 9 11 11 9 9 9 10 10 10 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 19 19 20 20 4 4 21 21 22 22 1 1 5 5 3 3 13 13 3 3 12 12 10 10 27 27 10 10 28 28 12 12 29 29 13 13 30 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 8 2 3 1 2 1 2 12 13 12 13 24 25 26 24 25 26 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 1 8 1 8 1 8 7 23 7 23 7 23 6 23 6 23 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 -178.7676 -1.4611 0.9786 -179.1398 -176.4543 3.4218 -0.3522 179.5239 -27.0533 154.8131 156.7342 -21.3995 23.9757 -95.8116 143.5302 -159.7771 80.4355 -40.2226 -18.6442 -139.3145 99.6603 -141.5701 97.7596 -23.2655 99.0917 -21.5785 -142.6037 19.0554 -100.1068 140.6149 141.8986 22.7364 -96.5419 -98.7319 142.106 22.8276 -170.0269 12.1751 -48.9861 133.2158 70.3189 -107.4791 -12.0834 170.3808 107.8861 -69.6497 -133.3284 49.1358 -177.3903 0.105 -0.086 177.4092 -178.0655 3.0551 0.0667 -178.8127 178.0398 -3.0365 -0.1608 178.7629 0.1172 179.9022 178.9942 -1.2208 0.0728 179.6986 -178.8694 0.7564 -0.2054 179.9255 -179.9879 0.143 0.1098 179.9789 -179.5123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:11,16,14,15,6,4,12,13,8,5,10,7,9,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s1s2s3;s3;s3;s10;s10;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s8;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289582 0.000000 2.336995 2.352251 0.000000 3.642154 4.358517 5.787417 0.000000 2.465310 3.767918 4.657237 1.530335 0.000000 3.660426 4.121367 5.719356 1.531640 2.452890 0.000000 1.363415 2.646813 3.584781 2.345755 1.487351 2.330838 0.000000 2.418049 2.915426 4.335197 2.366579 2.358301 1.492217 1.336355 0.000000 1.390289 1.229675 1.415198 4.466311 3.499216 4.359869 2.339271 3.021358 0.000000 3.685418 2.857708 1.447458 6.905440 5.903466 6.762805 4.809406 5.382068 2.475952 0.000000 2.701354 3.662069 1.470309 6.294430 4.959109 6.338361 4.063283 4.993738 2.505552 2.523592 0.000000 4.224528 2.691147 2.416302 6.907079 6.096464 6.809757 5.101580 5.563763 2.864948 1.369632 3.704675 0.000000 4.709214 4.129749 2.416504 8.119741 7.063075 7.894530 5.917483 6.454587 3.653874 1.369543 2.895660 2.416074 0.000000 5.606793 3.942432 3.690842 8.194186 7.457398 8.042682 6.457176 6.820561 4.236652 2.371015 4.852250 1.394851 2.789808 0.000000 5.980408 5.035259 3.690911 9.239315 8.266280 8.979603 7.119283 7.564686 4.805319 2.370863 4.266694 2.789634 1.394856 2.415873 0.000000 6.355686 4.959602 4.185000 9.272091 8.437647 9.045065 7.350039 7.723544 5.038866 2.737542 5.077836 2.415850 2.416051 1.394711 1.394881 0.000000 4.512750 5.438145 6.739794 1.094877 2.190985 2.191599 3.251283 3.270674 5.466901 7.917389 7.108175 7.964216 9.107455 9.264090 10.263434 10.333262 0.000000 4.101012 4.319516 5.997210 1.098032 2.162338 2.163079 2.915910 2.933431 4.651915 6.964097 6.676391 6.753661 8.256754 7.965562 9.274142 9.145894 1.763419 0.000000 2.738816 3.779492 4.582525 2.178711 1.093921 3.326681 2.157207 3.178725 3.530776 5.740440 4.916505 5.813536 6.955909 7.147006 8.103433 8.186141 2.789531 2.326234 0.000000 2.872963 4.622237 5.112546 2.182279 1.094915 3.032190 2.134135 2.998545 4.130450 6.467634 5.109593 6.838873 7.516656 8.225309 8.796840 9.108335 2.381935 3.014899 1.783388 0.000000 4.242103 5.007149 6.387148 2.185464 3.034789 1.094838 2.973847 2.135527 5.104609 7.503456 6.843594 7.681562 8.546029 8.928021 9.681712 9.852525 2.385132 3.016685 4.039292 3.262805 0.000000 4.417833 4.343804 6.252433 2.178706 3.326001 1.093822 3.152720 2.153785 4.855122 7.129242 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0.00274 0.00322 -0.00317 0.00282 0.03987 -0.06283 -0.00290 -0.01088 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|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 1.13218 0.85949 0.93690 0.87658 0.99288 1.20557 1.29530 0.14938 0.38063 0.47378 1.13246 0.85920 0.97126 0.84792 1.29631 1.04579 1.06619 0.41220 0.21065 0.39349 1.15913 0.83112 0.81109 0.74244 0.94271 0.95066 1.19450 0.11632 0.07131 0.45160 1.17426 0.81428 0.72689 0.59795 0.91012 0.89280 0.87295 0.19570 0.15591 0.09817 1.17421 0.81421 0.72908 0.61742 0.88107 0.91316 0.91180 0.12980 0.16997 0.20057 1.17423 0.81425 0.72921 0.61042 0.88551 0.93044 0.88067 0.11338 0.22977 0.08823 1.17436 0.81402 0.77208 0.24968 0.77821 0.85627 0.93362 -0.07405 0.12248 0.01328 1.17436 0.81411 0.75175 0.48602 0.88255 0.83195 0.90974 0.08934 0.16764 0.19703 1.17443 0.81430 0.79463 0.14811 0.83153 0.85844 0.80406 0.12979 0.07955 0.15292 1.17435 0.81400 0.76996 0.25612 0.83093 0.92262 0.85436 -0.10656 -0.09685 0.09685 1.17421 0.81437 0.73533 0.70638 0.98566 0.75999 0.96167 0.22161 0.08174 0.21536 1.17429 0.81403 0.75488 0.50765 0.94879 0.90458 0.80588 0.09960 0.08777 0.21957 1.17427 0.81406 0.74940 0.51643 0.92352 0.93026 0.81507 0.03599 0.19766 0.22684 1.17438 0.81408 0.75574 0.52496 0.91420 0.91895 0.79088 -0.01609 0.17540 0.20673 1.17438 0.81410 0.75484 0.51761 0.92661 0.90466 0.79417 0.10528 0.03262 0.21661 1.17437 0.81414 0.75485 0.51135 0.93250 0.89994 0.79819 0.12991 0.04788 0.18906 0.52005 0.25926 0.51839 0.24750 0.51717 0.25100 0.51723 0.25085 0.51737 0.25810 0.51780 0.25923 0.51812 0.22404 0.51075 0.21832 0.51657 0.24912 0.51406 0.24834 0.51285 0.20328 0.52014 0.22572 0.52067 0.24545 0.52084 0.24770 0.52045 0.24701 -0.0048 -2.0990 0.4908 2.1556 -80.9823 -89.2072 -93.4020 1.8435 1.8535 2.2072 6.8815 -1.3433 -5.5382 1.8435 1.8535 2.2072 -17.3395 -3.1578 -3.8434 -21.9667 9.8489 -10.0970 5.0000 1.9162 4.4363 -11.9089 -5143.7204 -751.6046 -315.1433 -55.8154 55.7851 -24.0042 11.4941 -16.4753 -1.3364 -1000.1587 -1006.1201 -179.0715 25.8050 -11.2529 5.7468 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 0 202.1445999999999 AuxInfo=1/0/N:11,16,14,15,6,4,12,13,8,5,10,7,9,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s1s2s3;s3;s3;s10;s10;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s8;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355970 0.000000 2.300051 2.373445 0.000000 3.710479 5.100220 5.998410 0.000000 2.462430 4.363427 4.740274 1.560052 0.000000 3.759900 4.395013 5.866655 1.567311 2.494656 0.000000 1.417400 2.864830 3.646061 2.395262 1.517240 2.358715 0.000000 2.534247 2.877402 4.438721 2.437776 2.416055 1.522663 1.359233 0.000000 1.420534 1.253826 1.396013 4.869680 3.805379 4.549670 2.481418 3.080164 0.000000 3.673455 2.917892 1.444677 7.319007 6.134161 7.013259 4.933818 5.519237 2.478900 0.000000 2.627237 3.693682 1.483656 6.150280 4.697370 6.382673 4.027390 5.130813 2.502420 2.506351 0.000000 4.372655 2.837074 2.512488 7.754778 6.780542 7.205211 5.411774 5.683982 2.989278 1.422757 3.802420 0.000000 4.724817 4.274540 2.467208 8.429102 7.124544 8.236075 6.067918 6.775329 3.718772 1.422287 2.859440 2.449354 0.000000 5.768476 4.149905 3.791303 9.148393 8.184460 8.538217 6.808998 7.021029 4.384550 2.452772 4.927133 1.410321 2.812782 0.000000 6.041992 5.236779 3.767296 9.725719 8.472900 9.421821 7.341398 7.928157 4.912355 2.460698 4.251787 2.826261 1.411073 2.433164 0.000000 6.493000 5.199607 4.296170 10.058670 8.952272 9.568229 7.672927 8.047329 5.193529 2.852477 5.124572 2.460045 2.451802 1.413554 1.411880 0.000000 4.563842 6.030359 6.859984 1.103317 2.225911 2.233992 3.301343 3.340743 5.773032 8.199706 6.908624 8.702217 9.241853 10.091126 10.559799 10.954820 0.000000 4.183424 5.544969 6.400102 1.104685 2.191148 2.196542 2.971338 3.008513 5.313129 7.715912 6.517658 8.093634 8.863825 9.487015 10.150360 10.441276 1.781246 0.000000 2.701463 4.821724 4.797478 2.233809 1.105634 3.387718 2.189204 3.245210 4.082747 6.227822 4.504705 6.959503 7.149174 8.361202 8.521571 9.069603 2.854677 2.386641 0.000000 2.829231 4.805683 4.962078 2.230477 1.108443 3.105328 2.168573 3.072740 4.161881 6.347916 4.769569 7.133227 7.189625 8.506354 8.556669 9.153950 2.433806 3.057634 1.780256 0.000000 4.356844 4.857960 6.395580 2.229243 3.102833 1.109661 3.024438 2.174734 5.083195 7.489895 6.934958 7.688969 8.658371 8.978304 9.819057 9.974390 2.430244 3.055195 4.123990 3.369371 0.000000 4.554769 4.895411 6.555937 2.229689 3.386904 1.106353 3.201604 2.196030 5.210331 7.628764 7.162150 7.657756 8.924663 8.953492 10.054372 10.079686 2.844388 2.380927 4.109165 4.123971 1.776126 0.000000 2.944768 2.331513 4.362903 3.488135 3.462263 2.319408 2.182548 1.088866 2.969969 5.207211 5.332566 5.126302 6.528574 6.382360 7.551324 7.501100 4.362652 3.978178 4.235518 4.058680 2.760125 2.683080 0.000000 2.167656 3.848746 2.116448 5.333561 3.859854 5.767504 3.431674 4.665677 2.605204 3.395568 1.096034 4.543820 3.931714 5.776526 5.315698 6.113146 6.079639 5.624415 3.513509 4.005456 6.398382 6.540777 5.062694 0.000000 3.109154 4.234521 2.152447 6.481941 4.976107 6.742210 4.434647 5.556615 3.086015 2.970384 1.106385 4.357934 2.970767 5.374319 4.339243 5.384471 7.110958 6.987181 4.882926 4.797233 7.147650 7.626717 5.794718 1.785256 0.000000 3.587897 4.426526 2.117564 7.049438 5.614149 7.320704 4.974029 6.055339 3.327152 2.648115 1.102489 3.905352 2.680627 4.841450 3.932439 4.869002 7.839538 7.306126 5.280528 5.752060 7.939992 8.033175 6.209210 1.794148 1.800056 0.000000 4.091529 2.200600 2.754514 7.154835 6.353720 6.480250 4.910673 4.981266 2.715479 2.181695 4.173156 1.090067 3.440147 2.172680 3.916193 3.444447 8.140407 7.444083 6.595521 6.826559 6.999479 6.824131 4.322272 4.699884 4.835905 4.421389 0.000000 4.748633 4.806133 2.693989 8.412650 7.002387 8.393812 6.135153 7.008749 4.020117 2.191154 2.515500 3.447773 1.093487 3.905948 2.162338 3.432463 9.147478 8.878159 6.958567 6.942461 8.793810 9.169941 6.917890 3.600977 2.321779 2.297612 4.355809 0.000000 6.458449 4.583006 4.671733 9.628127 8.798987 8.886310 7.363328 7.398723 5.051819 3.438665 5.896784 2.163286 3.908537 1.095804 3.429780 2.178879 10.596917 9.926057 9.019325 9.194166 9.321899 9.189106 6.643608 6.674106 6.397735 5.831770 2.485858 5.001735 0.000000 6.886695 6.258713 4.634177 10.585946 9.269370 10.353820 8.221894 8.881029 5.851472 3.446844 4.866535 3.921975 2.168104 3.431551 1.095791 2.179829 11.378228 11.031912 9.280010 9.272191 10.723619 11.031962 8.552300 5.949095 4.790263 4.446191 5.011890 2.473296 4.343611 0.000000 7.581785 6.201507 5.391194 11.125009 10.039091 10.588748 8.743328 9.068364 6.267899 3.947580 6.185581 3.451712 3.445617 2.184471 2.182614 1.095105 12.024194 11.503328 10.162038 10.238036 10.975111 11.070809 8.471340 7.184675 6.408616 5.869229 4.347729 4.335525 2.518267 2.519856 0.000000 1.7007346 0.2237084 0.2006705 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 8001 NPrTT= 40851 LenC2= 7072 LenP2D= 23214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.74D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.242848725209 -708.126928989361 0.115919735848 -708.472284779697 -0.345355790336 -708.545515690780 -0.073230911083 -708.615677430073 -0.070161739293 -708.620201016051 -0.004523585978 -708.620571892298 -0.000370876247 -708.620666414738 -0.000094522440 -708.620669336670 -0.000002921932 -708.620686810566 -0.000017473897 -708.620686880955 -0.000000070389 -708.620687095001 -0.000000214046 -708.620687252054 -0.000000157053 -708.620687266314 -0.000000014260 -708.620687267148 -0.000000000834 -708.620687267219 -0.000000000070 -708.620687267218 0.000000000001 -708.620687267 17 7.062390617183e+02 -3.763097765967e+03 1.292808369867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242997. IVT= 129572 IEndB= 129572 NGot= 2818572288 MDV= 2653813132 LenX= 2653813132 LenY= 2653776591 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87963945e-03 -8.25802493e-01 1.93097136e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022954732 -0.035254804 0.005131047 0.000819559 0.035073795 -0.002755627 0.022379632 0.006319418 0.008921660 0.013194563 0.004374701 0.010733487 0.003288634 -0.003468947 0.009612137 0.002143237 0.004810749 -0.004703519 0.020580526 0.007380971 -0.000274472 -0.003964180 0.003469128 -0.015554910 -0.034707681 -0.019438043 -0.002397841 0.060208237 -0.026291210 0.000965343 0.001070196 0.001781449 -0.003178508 -0.014223070 0.037734648 0.022208014 -0.028318579 -0.014448676 -0.013795205 -0.002582143 0.007782749 0.002710189 -0.010603841 -0.004773897 -0.003633841 -0.014707170 0.007290984 -0.002279950 0.005985794 -0.000941082 0.001933551 -0.001103111 0.003435443 0.002383973 -0.003213172 -0.003223329 0.007185448 0.002310044 -0.008819473 0.003355076 0.007352128 -0.000752473 -0.006833424 0.003168593 0.006546273 -0.004503295 -0.005006837 0.002889290 -0.006652410 0.005066026 0.001707737 -0.000080481 -0.001031706 -0.009702072 -0.004848792 -0.005939310 -0.000818299 0.001154622 0.007766036 -0.002875641 -0.003006768 0.004121445 -0.005130167 -0.001364622 -0.000072709 0.005605007 0.002486761 -0.005033780 -0.003173991 -0.002458767 -0.005992629 0.002909760 -0.000458873 0.060208237 0.012919638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.645104509240 -708.645114591639 -0.000010082399 -708.645114510245 0.000000081393 -708.645114626493 -0.000000116248 -708.645114629673 -0.000000003179 -708.645114631155 -0.000000001482 -708.645114631349 -0.000000000195 -708.645114631362 -0.000000000012 -708.645114631361 0.000000000001 -708.645114631 9 7.051169567291e+02 -3.714884007867e+03 1.269294159368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242997. IVT= 129572 IEndB= 129572 NGot= 2818572288 MDV= 2653813132 LenX= 2653813132 LenY= 2653776591 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813900 -18.751553 -14.056438 -10.052617 -9.955601 -9.955311 -9.934537 -9.909079 -9.908482 -9.905337 -9.903461 -9.901191 -9.900729 -9.896268 -9.895511 -9.888485 -1.017628 -0.939727 -0.879700 -0.774084 -0.762685 -0.687193 -0.680075 -0.659687 -0.642529 -0.636412 -0.586206 -0.550603 -0.533940 -0.518379 -0.491570 -0.465222 -0.451932 -0.435558 -0.433310 -0.419009 -0.414010 -0.395961 -0.393663 -0.381320 -0.373983 -0.367064 -0.358562 -0.353497 -0.334961 -0.329422 -0.323809 -0.318468 -0.312710 -0.304435 -0.301536 -0.292257 -0.284192 -0.258675 -0.229981 -0.223510 -0.202822 -0.187561 -0.048033 -0.037036 -0.012611 0.015063 0.054751 0.069849 0.094547 0.098599 0.100464 0.107412 0.111386 0.125695 0.128610 0.134858 0.136996 0.141326 0.145702 0.150438 0.160893 0.166385 0.173245 0.183032 0.186959 0.199326 0.212920 0.216812 0.220992 0.224910 0.242368 0.244098 0.250889 0.256105 0.260313 0.282455 0.283461 0.287984 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15.954491 15.958966 15.958166 15.955678 2.445221 2.755502 2.020174 1.519513 1.474805 1.667438 1.577418 1.657920 1.473296 1.655108 1.686228 1.512187 1.643906 1.405355 1.483715 1.307154 1.180646 1.398245 1.393044 1.015391 1.733009 1.302076 1.470655 1.347132 1.268234 1.844709 1.304967 1.036853 1.334427 1.360713 1.525548 1.476778 1.368115 1.364288 1.298119 1.747414 1.542894 1.592005 1.854104 1.735587 1.525732 1.536149 1.752903 1.387858 1.748781 2.012656 2.288968 1.598738 1.267369 1.213975 1.521202 1.206246 1.332819 1.681421 1.308775 1.270376 1.217130 1.298315 1.255862 1.450896 1.254074 1.267876 1.299416 1.422001 1.876738 1.658102 1.442767 1.176749 1.452826 1.143358 1.396412 1.335138 1.475858 1.853074 1.477963 1.422243 1.398424 1.392164 1.553531 1.444272 1.234054 1.422506 1.586400 1.828732 1.913718 1.346739 1.418079 1.682029 1.725993 1.551252 1.667509 1.554310 1.488020 1.920121 1.688791 1.609279 1.694820 1.630613 1.716873 1.980795 2.327631 2.444787 2.169697 1.830280 2.072789 2.224630 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|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 1.13229 0.85941 0.94286 0.88834 0.97684 1.21563 1.25716 0.17710 0.40265 0.47349 1.13251 0.85919 0.97265 0.85926 1.29591 1.03116 1.06075 0.42971 0.24006 0.38376 1.15914 0.83111 0.81479 0.73228 0.95088 0.98197 1.15579 0.10563 0.11449 0.39515 1.17432 0.81430 0.72516 0.62024 0.88417 0.84995 0.91206 0.14933 0.09677 0.20658 1.17427 0.81421 0.72510 0.65817 0.84477 0.90001 0.92807 0.09161 0.15946 0.23994 1.17430 0.81425 0.72520 0.64813 0.86040 0.88860 0.90965 0.10162 0.13733 0.19582 1.17452 0.81409 0.77397 0.28982 0.73216 0.92322 0.85297 -0.09912 0.01406 0.18608 1.17440 0.81420 0.74887 0.51747 0.89413 0.91249 0.79512 0.05666 0.15350 0.23889 1.17448 0.81428 0.79574 0.15690 0.81612 0.84895 0.80536 0.11572 0.06623 0.14662 1.17441 0.81411 0.76405 0.32474 0.80785 0.94094 0.81399 -0.09470 -0.15827 0.19469 1.17424 0.81436 0.73442 0.71810 0.98887 0.77200 0.93048 0.22601 0.09054 0.20379 1.17436 0.81408 0.75413 0.54146 0.94228 0.91386 0.76500 0.07780 0.10630 0.23532 1.17434 0.81410 0.74932 0.54167 0.91064 0.93052 0.78685 0.02429 0.17441 0.25988 1.17442 0.81412 0.75571 0.53256 0.90924 0.93956 0.75436 -0.02644 0.13034 0.24161 1.17441 0.81413 0.75449 0.53117 0.91864 0.92681 0.75973 0.07978 0.03136 0.24078 1.17440 0.81418 0.75434 0.52910 0.93107 0.90973 0.76714 0.13495 -0.01020 0.24508 0.51574 0.26439 0.51543 0.25977 0.51253 0.26138 0.51149 0.25965 0.51135 0.27061 0.51328 0.26882 0.50699 0.19941 0.50784 0.21445 0.51120 0.25526 0.51099 0.24886 0.50890 0.20106 0.51810 0.23792 0.51584 0.25757 0.51630 0.25877 0.51577 0.25486 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.325769 -0.264971 -0.241228 -0.432874 -0.535609 -0.455310 0.338245 -0.305729 0.259588 0.418195 -0.652831 -0.324588 -0.366011 -0.225489 -0.231294 -0.249790 0.219872 0.224796 0.226086 0.228861 0.218038 0.217899 0.293598 0.277706 0.233544 0.240147 0.290039 0.243985 0.226595 0.224930 0.229371 0.00000 1.11502075e-01 -9.99589184e-01 3.67628157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2834 -2.5407 0.9344 2.7219 -79.4686 -87.7608 -97.5676 0.6164 0.8420 -0.1622 8.7971 0.5049 -9.3020 0.6164 0.8420 -0.1622 -9.6630 -17.4354 4.0310 -18.7475 -1.2164 -12.1561 12.9562 -9.3647 1.8476 -1.1187 -5684.8586 -777.6396 -204.1403 -28.4032 -7.1273 -20.0321 78.9915 -75.8207 75.9231 -1083.4149 -1116.0666 -174.5431 27.4394 -22.7454 -0.5156 0 -708.6451146 2.512E-9 2.344E-5 6.5403934,0.3753851,-6.9157785,0.4582701,0.6260336,-0.1205569 C01 [X(C13H15N1O2)] 0.1115021 -0.9995892 0.3676282 @ 0.000002078 -0.000042901 -0.000005345 0.000002985 0.000004670 0.000006052 0.000059495 -0.000016893 -0.000021976 -0.000020196 0.000011307 -0.000034864 0.000029442 -0.000031656 0.000027334 0.000064237 0.000008094 0.000029323 -0.000037425 0.000028024 -0.000025716 -0.000038666 0.000011280 0.000011943 -0.000036095 0.000034306 0.000020634 -0.000077308 0.000020134 0.000000471 -0.000006640 0.000010046 -0.000028054 0.000073527 -0.000022917 -0.000023102 0.000084950 -0.000016054 0.000022185 -0.000017862 0.000018589 0.000003272 -0.000034297 -0.000004215 -0.000007437 -0.000007559 -0.000009434 0.000002021 0.000017466 0.000002438 0.000005620 -0.000000497 0.000004695 0.000012307 -0.000001788 -0.000003789 -0.000003288 0.000003553 0.000012842 -0.000015825 -0.000008131 -0.000010262 -0.000018338 -0.000010020 0.000004070 -0.000012790 -0.000006775 0.000010913 -0.000005214 0.000009496 -0.000004167 0.000007455 0.000003013 -0.000006066 0.000006526 -0.000003728 -0.000001990 0.000012873 -0.000019347 0.000006738 0.000028672 -0.000010084 -0.000010026 0.000002705 -0.000005689 -0.000000064 -0.000006320 -0.000000875 -0.000007956 0.000007239 -0.000007258 0.000000244 0.000001639 202.1445999999999 AuxInfo=1/0/N:11,16,14,15,6,4,12,13,8,5,10,7,9,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s1s2s3;s3;s3;s10;s10;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s8;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000022509 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:11,16,14,15,6,4,12,13,8,5,10,7,9,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s1s2s3;s3;s3;s10;s10;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s8;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3157.inp" -scrdir="/scratch/" chk=000022509-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 000022509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000143 0.000039 0.089802 0.031139 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.440741e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.8277984994 190 444 190 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:11,16,14,15,6,4,12,13,8,5,10,7,9,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s1s2s3;s3;s3;s10;s10;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s8;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355970 0.000000 2.300050 2.373446 0.000000 3.710479 5.100219 5.998410 0.000000 2.462431 4.363427 4.740274 1.560051 0.000000 3.759900 4.395012 5.866655 1.567310 2.494655 0.000000 1.417400 2.864830 3.646061 2.395262 1.517240 2.358715 0.000000 2.534247 2.877401 4.438721 2.437776 2.416054 1.522663 1.359234 0.000000 1.420534 1.253826 1.396013 4.869681 3.805379 4.549670 2.481418 3.080164 0.000000 3.673455 2.917892 1.444677 7.319006 6.134161 7.013258 4.933817 5.519237 2.478899 0.000000 2.627237 3.693682 1.483656 6.150279 4.697371 6.382673 4.027389 5.130812 2.502420 2.506351 0.000000 4.372655 2.837075 2.512488 7.754779 6.780542 7.205211 5.411774 5.683983 2.989278 1.422757 3.802420 0.000000 4.724817 4.274540 2.467207 8.429102 7.124545 8.236075 6.067917 6.775329 3.718771 1.422286 2.859440 2.449354 0.000000 5.768475 4.149904 3.791303 9.148393 8.184460 8.538217 6.808997 7.021028 4.384549 2.452772 4.927132 1.410321 2.812781 0.000000 6.041992 5.236779 3.767296 9.725718 8.472900 9.421820 7.341398 7.928157 4.912354 2.460698 4.251787 2.826260 1.411073 2.433164 0.000000 6.493000 5.199607 4.296170 10.058670 8.952273 9.568229 7.672926 8.047329 5.193528 2.852478 5.124573 2.460044 2.451803 1.413554 1.411880 0.000000 4.563842 6.030359 6.859984 1.103317 2.225910 2.233992 3.301343 3.340743 5.773032 8.199705 6.908623 8.702217 9.241853 10.091125 10.559799 10.954820 0.000000 4.183425 5.544969 6.400102 1.104685 2.191148 2.196542 2.971339 3.008513 5.313130 7.715912 6.517658 8.093635 8.863825 9.487016 10.150360 10.441277 1.781245 0.000000 2.701463 4.821724 4.797478 2.233809 1.105634 3.387718 2.189204 3.245210 4.082747 6.227821 4.504705 6.959503 7.149174 8.361201 8.521571 9.069603 2.854677 2.386641 0.000000 2.829232 4.805683 4.962078 2.230478 1.108443 3.105328 2.168573 3.072740 4.161881 6.347916 4.769569 7.133227 7.189625 8.506353 8.556668 9.153950 2.433806 3.057635 1.780256 0.000000 4.356844 4.857960 6.395580 2.229242 3.102832 1.109661 3.024438 2.174734 5.083195 7.489895 6.934958 7.688969 8.658371 8.978304 9.819057 9.974390 2.430243 3.055195 4.123990 3.369371 0.000000 4.554769 4.895410 6.555937 2.229688 3.386903 1.106353 3.201604 2.196030 5.210331 7.628764 7.162150 7.657756 8.924663 8.953491 10.054372 10.079686 2.844388 2.380927 4.109165 4.123971 1.776126 0.000000 2.944769 2.331513 4.362903 3.488135 3.462263 2.319407 2.182549 1.088866 2.969969 5.207211 5.332566 5.126302 6.528575 6.382359 7.551324 7.501100 4.362651 3.978179 4.235518 4.058680 2.760125 2.683079 0.000000 2.167656 3.848746 2.116447 5.333561 3.859855 5.767504 3.431674 4.665676 2.605204 3.395568 1.096034 4.543820 3.931714 5.776526 5.315698 6.113146 6.079638 5.624415 3.513508 4.005456 6.398382 6.540777 5.062694 0.000000 3.109153 4.234521 2.152447 6.481941 4.976108 6.742210 4.434646 5.556615 3.086015 2.970384 1.106385 4.357934 2.970768 5.374319 4.339244 5.384472 7.110957 6.987181 4.882926 4.797233 7.147649 7.626717 5.794718 1.785256 0.000000 3.587896 4.426527 2.117564 7.049438 5.614150 7.320703 4.974028 6.055339 3.327152 2.648116 1.102489 3.905352 2.680628 4.841450 3.932440 4.869003 7.839537 7.306126 5.280528 5.752059 7.939991 8.033174 6.209210 1.794148 1.800056 0.000000 4.091528 2.200600 2.754514 7.154835 6.353720 6.480249 4.910672 4.981266 2.715478 2.181695 4.173156 1.090067 3.440146 2.172680 3.916193 3.444447 8.140406 7.444083 6.595521 6.826559 6.999479 6.824131 4.322272 4.699883 4.835905 4.421389 0.000000 4.748632 4.806133 2.693989 8.412649 7.002387 8.393811 6.135152 7.008748 4.020116 2.191153 2.515500 3.447772 1.093487 3.905948 2.162338 3.432463 9.147477 8.878159 6.958566 6.942461 8.793809 9.169940 6.917889 3.600976 2.321779 2.297611 4.355808 0.000000 6.458449 4.583006 4.671733 9.628127 8.798987 8.886310 7.363327 7.398722 5.051818 3.438666 5.896784 2.163286 3.908537 1.095804 3.429780 2.178879 10.596917 9.926058 9.019325 9.194166 9.321899 9.189105 6.643608 6.674106 6.397735 5.831771 2.485858 5.001735 0.000000 6.886694 6.258713 4.634176 10.585946 9.269371 10.353820 8.221893 8.881029 5.851472 3.446844 4.866535 3.921975 2.168104 3.431551 1.095791 2.179830 11.378227 11.031912 9.280009 9.272191 10.723619 11.031962 8.552300 5.949095 4.790264 4.446192 5.011890 2.473296 4.343611 0.000000 7.581785 6.201507 5.391194 11.125009 10.039092 10.588749 8.743328 9.068364 6.267899 3.947580 6.185581 3.451712 3.445617 2.184472 2.182613 1.095105 12.024195 11.503329 10.162038 10.238036 10.975112 11.070809 8.471340 7.184675 6.408616 5.869229 4.347729 4.335525 2.518268 2.519856 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:11,16,14,15,6,4,12,13,8,5,10,7,9,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:31OO1NCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s1s2s3;s3;s3;s10;s10;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s8;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7007347 0.2237084 0.2006705 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= 8001 NPrTT= 40851 LenC2= 7072 LenP2D= 23214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.74D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.286853466122 -708.120161997321 0.166691468801 -708.502078493395 -0.381916496074 -708.548029821979 -0.045951328584 -708.623522863286 -0.075493041306 -708.643879177635 -0.020356314350 -708.644797227333 -0.000918049698 -708.644989719421 -0.000192492088 -708.645006104268 -0.000016384847 -708.645110055335 -0.000103951067 -708.645108057239 0.000001998096 -708.645110653986 -0.000002596746 -708.645110650562 0.000000003423 -708.645110698176 -0.000000047614 -708.645110701631 -0.000000003454 -708.645110701713 -0.000000000083 -708.645110701729 -0.000000000016 -708.645110701737 -0.000000000008 -708.645110702 18 7.051169346256e+02 -3.714883741597e+03 1.269293897770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122646. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.97D-15 1.04D-09 XBig12= 3.78D+02 1.28D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.97D-15 1.04D-09 XBig12= 1.32D+02 2.20D+00. 93 vectors produced by pass 2 Test12= 7.97D-15 1.04D-09 XBig12= 5.09D-01 6.43D-02. 93 vectors produced by pass 3 Test12= 7.97D-15 1.04D-09 XBig12= 1.58D-04 9.46D-04. 57 vectors produced by pass 4 Test12= 7.97D-15 1.04D-09 XBig12= 1.84D-08 1.58D-05. 8 vectors produced by pass 5 Test12= 7.97D-15 1.04D-09 XBig12= 1.62D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 7.97D-15 1.04D-09 XBig12= 5.61D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 439 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.241 -3.980 152.950 -3.181 5.911 82.261 356.240 -18.285 324.674 -8.830 16.010 134.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1607.700S 2017-04-30T13:05:12.000+02:00 -18.81390 -18.75156 -14.05646 -10.05264 -9.95559 -9.95532 -9.93454 -9.90909 -9.90849 -9.90534 -9.90346 -9.90119 -9.90073 -9.89626 -9.89550 -9.88847 -1.01763 -0.93973 -0.87971 -0.77408 -0.76268 -0.68720 -0.68008 -0.65969 -0.64252 -0.63641 -0.58621 -0.55061 -0.53394 -0.51837 -0.49157 -0.46522 -0.45193 -0.43556 -0.43332 -0.41901 -0.41401 -0.39597 -0.39367 -0.38132 -0.37399 -0.36707 -0.35857 -0.35349 -0.33496 -0.32943 -0.32381 -0.31847 -0.31271 -0.30444 -0.30153 -0.29225 -0.28419 -0.25868 -0.22999 -0.22352 -0.20282 -0.18756 -0.04804 -0.03704 -0.01262 0.01506 0.05475 0.06985 0.09455 0.09860 0.10046 0.10742 0.11139 0.12569 0.12860 0.13487 0.13700 0.14134 0.14570 0.15044 0.16090 0.16640 0.17324 0.18303 0.18695 0.19932 0.21292 0.21679 0.22096 0.22491 0.24238 0.24410 0.25089 0.25609 0.26032 0.28240 0.28343 0.28796 0.29019 0.29222 0.29665 0.30564 0.30946 0.31470 0.33031 0.34240 0.34353 0.36079 0.36449 0.36639 0.37431 0.38465 0.38574 0.39200 0.40350 0.40748 0.41025 0.41537 0.41824 0.42643 0.43779 0.44408 0.45047 0.46403 0.47580 0.48416 0.49244 0.49849 0.50959 0.52855 0.55409 0.58202 0.60598 0.61683 0.62728 0.63957 0.65783 0.66749 0.67849 0.69567 0.71341 0.74639 0.80248 0.82105 0.83783 0.86720 0.88569 0.90260 0.91222 0.91887 0.93841 0.95014 0.96614 0.97183 0.98816 0.99845 1.00891 1.03189 1.04473 1.05151 1.08001 1.09231 1.10208 1.12287 1.13388 1.18350 1.19280 1.21941 1.25127 1.30271 1.31117 1.31451 1.36624 1.43487 1.48977 1.50006 1.67410 1.71306 22.29470 22.37530 22.39914 22.54636 22.55207 22.55918 22.56878 22.60931 22.63403 22.66951 22.67906 22.70621 22.77320 31.51786 41.50834 41.54498 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.325734 -0.264862 -0.241440 -0.432773 -0.535693 -0.455264 0.338641 -0.305846 0.259310 0.418387 -0.652764 -0.324609 -0.366086 -0.225462 -0.231230 -0.249838 0.219854 0.224771 0.226066 0.228860 0.217983 0.217857 0.293574 0.277707 0.233556 0.240138 0.290010 0.244000 0.226585 0.224911 0.229393 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 O O N C C C C C C C C C C C C C -0.325734 -0.264862 -0.241440 0.011852 -0.080767 -0.019423 0.338641 -0.012272 0.259310 0.418387 0.098637 -0.034599 -0.122086 0.001123 -0.006319 -0.020445 0.00000 1.14626678e-01 1.05745546e+00 -1.24251981e-01 2.37240901e+02 -3.98045613e+00 1.52950429e+02 -3.18117891e+00 5.91099061e+00 8.22605732e+01 -10.2443 -5.0645 -0.0006 -0.0005 0.0004 0.3350 26.5051 29.5413 45.2641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6347 28.9255 45.2237 76.1613 82.0071 125.8003 147.9420 196.3548 217.6175 244.8580 256.2175 302.3634 345.5511 359.5243 400.1122 411.8445 460.1928 514.1173 549.3355 610.0836 615.7695 633.6850 678.9725 687.4598 694.9248 756.4119 764.9365 796.9871 830.2668 834.4698 850.3354 892.7306 896.4692 907.2131 929.7215 967.8620 972.5744 985.5026 990.0417 1031.1462 1049.7637 1056.6899 1078.0929 1102.5186 1106.3002 1122.5239 1124.3410 1146.2358 1175.0536 1195.9081 1202.1176 1203.3270 1230.3774 1254.5805 1281.6514 1297.7161 1318.2473 1332.1925 1344.2760 1382.6967 1439.3114 1445.0104 1461.7684 1468.6787 1478.9737 1482.4062 1488.1472 1498.2622 1589.0918 1611.6839 1637.4555 1658.4832 2966.7798 2978.4386 2988.0533 3011.0946 3027.2812 3037.6780 3080.2206 3081.6260 3128.6516 3139.0881 3157.0436 3159.3446 3171.4107 3206.1196 3227.2407 3.1277 3.9765 4.7390 4.4879 4.7064 1.8400 3.5902 1.3531 3.6059 3.9597 3.1593 4.6754 4.7833 4.3815 3.7661 3.0372 2.6401 3.2314 5.1138 5.6988 6.2017 2.5279 10.5462 5.1598 2.0260 6.3439 1.8269 1.7578 1.6043 1.3233 2.2760 2.6273 1.7296 1.4483 2.7127 1.3662 1.8478 4.8741 1.3770 2.3679 1.7522 2.0983 2.3267 2.0527 1.7499 1.4013 1.2722 2.3890 1.0569 1.2376 1.1309 1.5386 4.0815 1.5191 1.3277 1.6468 2.1727 1.4687 2.5220 8.2650 1.3012 1.9406 1.0911 1.0829 1.0684 1.1078 2.2166 1.0655 6.2317 6.0199 8.2508 8.6633 1.0642 1.0621 1.0421 1.0726 1.0916 1.0941 1.0969 1.1046 1.0850 1.0903 1.0966 1.0953 1.0978 1.0940 1.0968 0.0012 0.0020 0.0057 0.0153 0.0186 0.0172 0.0463 0.0307 0.1006 0.1399 0.1222 0.2518 0.3365 0.3337 0.3552 0.3035 0.3294 0.5032 0.9092 1.2497 1.3855 0.5981 2.8645 1.4367 0.5765 2.1386 0.6298 0.6579 0.6516 0.5429 0.9696 1.2337 0.8190 0.7023 1.3815 0.7540 1.0298 2.7891 0.7952 1.4834 1.1377 1.3804 1.5933 1.4701 1.2618 1.0403 0.9476 1.8493 0.8598 1.0428 0.9629 1.3126 3.6404 1.4087 1.2849 1.6340 2.2246 1.5357 2.6851 9.3100 1.5882 2.3875 1.3736 1.3763 1.3769 1.4344 2.8922 1.4092 9.2716 9.2129 13.0342 14.0397 5.5188 5.5513 5.4821 5.7296 5.8944 5.9483 6.1316 6.1801 6.2576 6.3298 6.4394 6.4416 6.5056 6.6257 6.7306 0.1927 0.2660 4.6615 0.1904 0.3417 0.9528 1.9438 0.7837 2.1572 0.3202 0.6871 1.5439 11.8247 3.0663 0.4042 1.0116 5.6952 10.8042 9.0161 6.7681 2.1244 2.5724 11.6248 2.8169 39.1823 46.0456 69.3008 13.1847 13.7952 9.6200 7.5429 6.0143 12.4811 7.2924 36.9173 0.7557 15.0214 0.0189 0.5607 8.5958 3.3810 13.7047 283.3854 140.9555 270.0890 0.2641 55.4459 223.3684 3.8831 0.9477 3.7819 98.2713 77.3897 29.3259 36.0980 22.2097 291.2722 38.5231 47.8506 1.0381 20.4681 15.3806 4.7876 8.2880 38.2200 1.0578 109.9662 42.8931 2.0882 73.4419 56.8383 243.1514 61.4340 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