Gaussian 09 GINC-KIMIK2025 CBGUSER 000289449 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 158.09049999999996 0 1 AuxInfo=1/0/N:11,12,9,5,6,7,8,10,4,2,3,1/CRV:7.3,8.3,10.1,11.1/rA:27OO1O1NCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s4;s1s3s7;s9;s1;s5;s5;s6;s6;s7;s7;s4;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19588.inp" -scrdir="/scratch/" chk=000289449.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289449 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 16 16 16 14 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 15.9949146 14.0030740 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 0 2 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 (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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 12 12 12 10 12 8 10 8 9 19 6 7 13 14 8 15 16 10 17 18 11 20 21 22 23 24 25 26 27 1.3784 1.4526 1.2194 1.2076 1.3963 1.4847 1.0133 1.5297 1.5325 1.1111 1.1109 1.5208 1.1073 1.1134 1.5035 1.1124 1.1128 1.5265 1.1188 1.1131 1.0954 1.098 1.097 1.0951 1.0939 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 9 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 10 10 17 2 2 4 4 4 4 11 11 20 1 1 3 9 9 9 22 22 23 1 1 1 25 25 26 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 9 19 19 7 13 14 13 14 14 8 15 16 15 16 16 10 17 18 17 18 18 4 6 6 11 20 21 20 21 21 3 7 7 22 23 24 23 24 24 25 26 27 26 27 27 116.9683 120.8514 121.2771 116.2891 111.0883 109.881 110.7491 109.7257 109.5876 105.6661 111.3385 111.2567 110.26 110.8056 107.5479 105.4015 110.6597 111.0365 110.9247 108.4129 110.4626 105.1881 121.4469 122.9748 115.5071 111.6242 108.8209 108.1793 110.3119 110.6976 107.0648 121.9937 108.271 129.7319 112.4339 111.5136 110.8061 107.4333 107.3546 107.0355 102.7059 108.8734 110.2106 111.994 111.9643 110.774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 9 9 19 19 8 8 8 19 19 19 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 15 15 16 16 5 5 17 17 18 18 4 4 4 20 20 20 21 21 21 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 12 12 12 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 7 25 26 27 2 6 2 6 11 20 21 11 20 21 8 15 16 8 15 16 8 15 16 10 17 18 10 17 18 10 17 18 2 4 2 4 2 4 1 3 1 3 1 3 22 23 24 22 23 24 22 23 24 1.0514 -178.3376 -168.2945 72.8369 -48.8501 -7.5793 175.4018 -172.7043 10.2768 -108.8717 13.1078 129.0997 56.9634 178.9429 -65.0653 -174.8075 61.0572 -55.5169 -53.1983 -177.3336 66.0923 63.1649 -60.9705 -177.5446 -170.1948 -49.7509 66.8368 68.1053 -171.4508 -54.8631 -47.4939 72.9499 -170.4623 108.4062 -74.6254 -127.2038 49.7646 -12.4872 164.4811 -147.6094 33.0645 90.3946 -88.9315 -24.3732 156.3007 -60.3135 60.4264 179.5475 178.5702 -60.69 58.4312 60.2532 -179.007 -59.8859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4711 LenP2D= 15688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.72D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00103 0.00268 0.00352 0.00411 0.00538 0.00648 0.00937 0.01693 0.02071 0.03545 0.03626 0.03876 0.04207 0.04323 0.04716 0.04895 0.05242 0.05364 0.05490 0.05523 0.05675 0.08057 0.09033 0.09496 0.09566 0.10289 0.10577 0.12026 0.12853 0.12937 0.13093 0.15432 0.15977 0.16015 0.16030 0.16166 0.16280 0.16574 0.20721 0.21731 0.22046 0.22225 0.22545 0.24318 0.25542 0.25860 0.26382 0.28420 0.29372 0.29613 0.30679 0.31306 0.31989 0.32204 0.32286 0.32371 0.32399 0.32487 0.32647 0.32921 0.33066 0.33934 0.33969 0.34068 0.34232 0.34276 0.34422 0.35009 0.38942 0.45306 0.45678 0.51905 0.81113 0.99057 RFO step: Lambda=-2.44339283D-08. 1 2 3 0.00192197 0.00000208 0.00000000 0.00000158 0.00000014 0.00000014 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 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 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 2.64602 2.80425 2.39915 2.36566 2.62214 2.78529 1.93023 2.92234 2.91571 2.08747 2.08862 2.89971 2.09456 2.09487 2.87282 2.09820 2.08705 2.91664 2.08509 2.09243 2.09044 2.08570 2.08906 2.07665 2.08459 2.08417 2.01715 2.14080 2.07150 2.06890 1.94828 1.89155 1.92590 1.92537 1.90843 1.86238 1.94495 1.92789 1.90502 1.94405 1.86958 1.86947 1.96448 1.92061 1.94983 1.86641 1.90064 1.85692 2.13777 2.12838 2.01697 1.96705 1.85012 1.90599 1.92501 1.92681 1.88575 2.14213 1.93058 2.21025 1.94820 1.92744 1.92385 1.89088 1.88208 1.88972 1.82884 1.92532 1.92365 1.94123 1.94048 1.90364 0.01651 -3.10383 3.13013 1.03926 -1.06393 -0.02431 3.12885 -3.09722 0.05594 -1.88251 0.22481 2.25250 1.19050 -2.98537 -0.95767 -2.98244 1.12997 -0.92109 -0.85860 -3.02937 1.20275 1.17479 -0.99598 -3.04705 -2.99289 -0.91306 1.14555 1.18613 -3.01723 -0.95863 -0.85688 1.22295 -3.00163 0.88106 -2.27203 3.04271 -0.11037 -1.20147 1.92863 -2.65877 0.50511 1.51327 -1.60604 -0.48668 2.67720 -1.05840 1.04629 3.13363 -3.12231 -1.01763 1.06972 1.07812 -3.10039 -1.01304 0.00000 -0.00002 0.00005 -0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00008 0.00004 -0.00004 -0.00007 -0.00002 -0.00002 0.00009 -0.00002 -0.00001 0.00003 -0.00011 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00002 -0.00008 0.00004 0.00001 -0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00020 -0.00004 -0.00003 0.00025 -0.00003 0.00005 -0.00004 -0.00011 0.00010 0.00003 -0.00003 0.00004 0.00011 -0.00020 0.00009 -0.00005 -0.00010 0.00007 0.00009 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00005 -0.00008 0.00006 0.00000 -0.00029 0.00001 0.00157 0.00168 0.00165 -0.00069 -0.00070 0.00027 0.00026 -0.00085 -0.00083 -0.00086 -0.00182 -0.00180 -0.00183 -0.00105 -0.00120 -0.00123 -0.00101 -0.00116 -0.00119 -0.00104 -0.00119 -0.00121 -0.00051 -0.00057 -0.00052 -0.00051 -0.00057 -0.00053 -0.00051 -0.00057 -0.00052 0.00131 0.00132 0.00130 0.00132 0.00148 0.00149 0.00155 0.00187 0.00169 0.00201 0.00164 0.00196 0.00002 0.00006 0.00005 0.00011 0.00015 0.00014 0.00007 0.00011 0.00011 0.00001 -0.00001 0.00005 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00009 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00008 -0.00001 -0.00004 -0.00001 -0.00003 -0.00005 0.00002 0.00000 0.00007 0.00005 -0.00006 -0.00005 0.00002 0.00005 -0.00001 -0.00003 -0.00009 -0.00003 -0.00001 0.00008 0.00008 -0.00004 -0.00002 0.00006 0.00001 0.00001 0.00003 0.00003 -0.00005 -0.00003 -0.00003 0.00006 -0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00005 0.00005 -0.00002 -0.00004 -0.00002 0.00017 0.00015 -0.00033 -0.00032 -0.00036 0.00024 0.00027 -0.00019 -0.00017 -0.00125 -0.00120 -0.00121 -0.00081 -0.00077 -0.00077 -0.00017 -0.00019 -0.00011 -0.00017 -0.00019 -0.00011 -0.00013 -0.00015 -0.00007 0.00008 -0.00002 0.00001 0.00011 0.00002 0.00004 0.00001 -0.00009 -0.00006 -0.00007 -0.00010 -0.00010 -0.00013 -0.00007 -0.00010 0.00169 0.00167 0.00183 0.00180 0.00170 0.00167 0.00011 0.00012 0.00015 0.00008 0.00008 0.00012 0.00013 0.00013 0.00016 0.00007 -0.00008 0.00009 -0.00006 -0.00010 -0.00002 -0.00001 0.00011 0.00007 -0.00002 0.00003 -0.00009 0.00000 -0.00004 -0.00005 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00006 -0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00006 -0.00001 0.00006 -0.00014 -0.00010 -0.00008 0.00026 0.00002 0.00004 -0.00006 -0.00020 0.00007 0.00002 0.00006 0.00012 0.00006 -0.00021 0.00015 -0.00004 -0.00009 0.00011 0.00012 -0.00006 -0.00004 -0.00006 0.00003 0.00002 -0.00002 0.00005 -0.00001 0.00002 -0.00004 0.00000 -0.00004 0.00005 0.00010 -0.00009 0.00002 -0.00003 -0.00012 0.00016 0.00124 0.00135 0.00129 -0.00045 -0.00043 0.00008 0.00010 -0.00210 -0.00204 -0.00207 -0.00263 -0.00257 -0.00261 -0.00122 -0.00139 -0.00133 -0.00118 -0.00135 -0.00130 -0.00117 -0.00134 -0.00128 -0.00043 -0.00058 -0.00051 -0.00040 -0.00055 -0.00048 -0.00051 -0.00065 -0.00058 0.00124 0.00122 0.00120 0.00119 0.00141 0.00139 0.00325 0.00354 0.00352 0.00381 0.00334 0.00363 0.00013 0.00018 0.00020 0.00019 0.00024 0.00026 0.00020 0.00025 0.00027 2.64608 2.80416 2.39924 2.36560 2.62204 2.78527 1.93021 2.92245 2.91578 2.08745 2.08865 2.89962 2.09456 2.09483 2.87277 2.09820 2.08701 2.91665 2.08510 2.09244 2.09043 2.08568 2.08905 2.07664 2.08460 2.08415 2.01716 2.14086 2.07142 2.06890 1.94828 1.89149 1.92585 1.92543 1.90842 1.86244 1.94481 1.92780 1.90493 1.94432 1.86960 1.86951 1.96442 1.92041 1.94991 1.86643 1.90069 1.85704 2.13784 2.12817 2.01712 1.96701 1.85004 1.90610 1.92513 1.92675 1.88571 2.14207 1.93062 2.21027 1.94817 1.92749 1.92384 1.89090 1.88204 1.88972 1.82880 1.92537 1.92375 1.94114 1.94050 1.90362 0.01639 -3.10366 3.13137 1.04061 -1.06264 -0.02475 3.12842 -3.09714 0.05603 -1.88461 0.22277 2.25043 1.18787 -2.98794 -0.96028 -2.98366 1.12859 -0.92242 -0.85978 -3.03072 1.20145 1.17362 -0.99732 -3.04833 -2.99332 -0.91364 1.14504 1.18572 -3.01778 -0.95911 -0.85738 1.22230 -3.00221 0.88230 -2.27080 3.04392 -0.10919 -1.20006 1.93002 -2.65552 0.50865 1.51679 -1.60223 -0.48335 2.68083 -1.05827 1.04646 3.13384 -3.12212 -1.01739 1.06998 1.07831 -3.10014 -1.01277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.008601 0.001922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.298261e-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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 12 12 12 10 12 8 10 8 9 19 6 7 13 14 8 15 16 10 17 18 11 20 21 22 23 24 25 26 27 1.4002 1.4839 1.2696 1.2519 1.3876 1.4739 1.0214 1.5464 1.5429 1.1046 1.1053 1.5345 1.1084 1.1086 1.5202 1.1103 1.1044 1.5434 1.1034 1.1073 1.1062 1.1037 1.1055 1.0989 1.1031 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 8 9 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 10 10 17 2 2 4 4 4 4 11 11 20 1 1 3 9 9 9 22 22 23 1 1 1 25 25 26 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 9 19 19 7 13 14 13 14 14 8 15 16 15 16 16 10 17 18 17 18 18 4 6 6 11 20 21 20 21 21 3 7 7 22 23 24 23 24 24 25 26 27 26 27 27 115.5743 122.6588 118.6884 118.5393 111.628 108.3777 110.3457 110.3154 109.345 106.7064 111.4375 110.4601 109.1494 111.3861 107.1193 107.1128 112.5566 110.0427 111.7173 106.9376 108.8984 106.3938 122.4854 121.9472 115.5639 112.7037 106.0043 109.2053 110.2948 110.3982 108.0455 122.7349 110.6142 126.6382 111.6234 110.4343 110.2285 108.3393 107.8351 108.2729 104.7851 110.3128 110.2171 111.2244 111.1815 109.0708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 9 9 19 19 8 8 8 19 19 19 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 15 15 16 16 5 5 17 17 18 18 4 4 4 20 20 20 21 21 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 12 12 12 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 7 25 26 27 2 6 2 6 11 20 21 11 20 21 8 15 16 8 15 16 8 15 16 10 17 18 10 17 18 10 17 18 2 4 2 4 2 4 1 3 1 3 1 3 22 23 24 22 23 24 22 23 0.9458 -177.8361 179.3433 59.5452 -60.9587 -1.3926 179.2699 -177.4575 3.205 -107.8599 12.8805 129.0589 68.2106 -171.049 -54.8705 -170.881 64.7427 -52.7746 -49.194 -173.5702 68.9125 67.3105 -57.0657 -174.583 -171.4798 -52.3144 65.6349 67.96 -172.8746 -54.9252 -49.0955 70.0699 -171.9807 50.481 -130.1776 174.3346 -6.324 -68.8393 110.5021 -152.3364 28.9405 86.7039 -92.0192 -27.8849 153.392 -60.6416 59.9477 179.544 -178.895 -58.3057 61.2905 61.7717 -177.639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09049999999996 AuxInfo=1/0/N:11,12,9,5,6,7,8,10,4,2,3,1/CRV:7.3,8.3,10.1,11.1/rA:27OO1O1NCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s4;s1s3s7;s9;s1;s5;s5;s6;s6;s7;s7;s4;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.796724 0.000000 2.263138 6.235899 0.000000 6.712720 2.283205 5.510656 0.000000 3.615362 3.392680 2.935395 3.137104 0.000000 4.829734 2.412058 4.386365 2.468030 1.529713 0.000000 2.336587 4.686444 2.457553 4.546986 1.532479 2.524968 0.000000 6.090286 1.219353 5.328131 1.396311 2.519065 1.520752 3.876274 0.000000 8.020363 2.807800 6.680829 1.484746 4.462303 3.860947 5.939560 2.506083 0.000000 1.378351 5.845918 1.207563 5.474007 2.496937 3.847416 1.503463 5.014566 6.766457 0.000000 8.143108 3.810079 6.534980 2.491004 4.838308 4.699934 6.333667 3.491005 1.526492 6.855274 0.000000 1.452598 8.069754 2.690613 7.857899 4.843051 6.172155 3.701585 7.350838 9.096927 2.413684 9.034790 0.000000 3.777981 3.271810 3.188234 3.462206 1.111069 2.174963 2.175394 2.716814 4.557085 2.814085 4.742949 4.901394 0.000000 3.974578 3.848660 2.620366 2.902030 1.110888 2.185902 2.173482 2.809065 4.157009 2.648717 4.317343 5.003808 1.770631 0.000000 5.117282 3.169057 4.642191 2.702108 2.189603 1.107307 2.800779 2.176024 4.153466 4.127270 5.115344 6.455437 3.105213 2.551088 0.000000 4.901885 2.530577 4.950730 3.366566 2.181583 1.113420 2.743862 2.138555 4.635096 4.185397 5.554952 6.316415 2.560567 3.109523 1.766551 0.000000 2.841864 5.092663 2.973091 4.722300 2.193098 2.713180 1.112366 4.172884 6.188163 2.134072 6.729930 4.153414 3.104929 2.616375 2.529554 2.963319 0.000000 2.391249 4.782751 3.289618 5.139122 2.192042 2.846471 1.112842 4.207703 6.500427 2.160706 6.986378 3.832989 2.497124 3.101986 3.254008 2.610283 1.767597 0.000000 6.376616 3.188382 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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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13237 0.85930 0.95198 0.87253 1.00607 1.19354 1.23841 0.15708 0.39672 0.44953 1.13242 0.85928 0.96985 0.83096 1.23562 1.08993 1.09232 0.38537 0.38921 0.24539 1.13245 0.85923 0.97428 0.82973 1.28715 1.08370 1.04295 0.43642 0.24805 0.31544 1.15920 0.83117 0.82708 0.70300 0.97929 1.13421 0.98900 0.17204 0.41651 0.15569 1.17427 0.81429 0.72403 0.61354 0.84556 0.88567 0.93462 0.06247 0.11121 0.22435 1.17423 0.81415 0.72366 0.65761 0.86634 0.88804 0.93697 0.08536 0.13662 0.23496 1.17422 0.81418 0.72531 0.64860 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-793.5527 -155.6581 81.0095 -52.4217 61.7654 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 0 158.09049999999996 AuxInfo=1/0/N:11,12,9,5,6,7,8,10,4,2,3,1/CRV:7.3,8.3,10.1,11.1/rA:27OO1O1NCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s4;s1s3s7;s9;s1;s5;s5;s6;s6;s7;s7;s4;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.482585 0.000000 2.328830 5.638758 0.000000 7.299870 2.330127 6.331089 0.000000 3.720503 2.989970 2.951086 3.639406 0.000000 4.937045 2.455206 4.430647 2.473358 1.546436 0.000000 2.402202 4.406714 2.479844 4.934507 1.542925 2.555576 0.000000 6.210610 1.269577 5.382075 1.387577 2.545700 1.534460 3.911955 0.000000 8.620291 2.869995 7.494890 1.473912 4.906125 3.871125 6.301451 2.510990 0.000000 1.400211 5.414472 1.251852 6.128389 2.547792 3.911305 1.520230 5.093062 7.411323 0.000000 9.155120 3.837761 7.685946 2.512092 5.502567 4.757831 6.933182 3.515056 1.543420 7.840136 0.000000 1.483943 7.668696 2.732769 8.560821 4.946807 6.287299 3.776087 7.477845 9.829768 2.440614 10.230723 0.000000 3.923341 2.622727 3.193817 3.976292 1.104641 2.165376 2.187311 2.685451 5.049838 2.872410 5.690323 5.050231 0.000000 4.070877 3.350570 2.648831 3.694863 1.105250 2.191248 2.175313 2.860039 4.860032 2.711503 5.142720 5.093212 1.773064 0.000000 5.222408 3.354522 4.696608 2.549978 2.195067 1.108396 2.850864 2.196246 4.021887 4.200458 4.783766 6.563475 3.090171 2.521115 0.000000 4.969285 2.805852 4.959449 3.109270 2.178317 1.108557 2.735117 2.141240 4.433586 4.201389 5.543133 6.403384 2.550643 3.097645 1.783409 0.000000 2.854072 4.975510 2.987375 4.999820 2.188076 2.745627 1.110318 4.223466 6.438412 2.127769 7.032987 4.179346 3.102850 2.583816 2.590746 2.964779 0.000000 2.451498 4.598686 3.296710 5.343316 2.204865 2.874134 1.104417 4.224814 6.701616 2.149056 7.524909 3.920066 2.521317 3.103401 3.309021 2.606949 1.773339 0.000000 7.299564 3.227934 6.378119 1.021432 3.818006 2.587298 4.917105 2.080732 2.157378 6.145050 2.902651 8.574052 4.401877 3.806261 2.210598 3.251113 4.753712 5.388994 0.000000 8.655251 2.381682 7.580419 2.070421 4.969738 4.057865 6.421428 2.541497 1.103383 7.487197 2.186541 9.844491 4.870433 5.030247 4.481910 4.498482 6.733987 6.722370 2.990930 0.000000 9.390565 3.702495 8.410056 2.114749 5.722485 4.500934 7.021138 3.269510 1.107264 8.234813 2.190771 10.661657 5.926246 5.764317 4.521340 4.901134 7.061400 7.340678 2.495940 1.788968 0.000000 9.311588 4.577663 7.822812 2.808091 5.764156 4.981627 7.079189 3.983913 2.205489 7.988844 1.106212 10.382156 6.142565 5.318098 4.757665 5.819244 7.011001 7.743968 2.797504 3.114979 2.566428 0.000000 8.603671 3.592036 6.966300 2.783554 5.047843 4.606164 6.516644 3.421629 2.188558 7.253098 1.103704 9.578452 5.154005 4.553378 4.747656 5.496288 6.716515 7.184793 3.265515 2.521680 3.106361 1.791699 0.000000 10.179209 4.555789 8.679483 3.459514 6.514022 5.767948 7.975636 4.428842 2.187268 8.865027 1.105482 11.236890 6.605303 6.169452 5.846246 6.488386 8.115984 8.533159 3.899549 2.538542 2.521292 1.787426 1.790356 0.000000 2.059613 8.426513 3.798126 9.353443 5.750088 6.990871 4.459919 8.242304 10.656195 3.319543 11.149394 1.098916 5.833313 6.024089 7.263666 6.961660 4.804009 4.374595 9.352950 10.652515 11.442856 11.305696 10.539985 12.161353 0.000000 2.134359 8.102457 2.714816 8.761937 5.256803 6.592739 4.117213 7.797517 10.036454 2.729173 10.306651 1.103120 5.520838 5.205218 6.718178 6.842875 4.305532 4.485061 8.682161 10.151008 10.874540 10.357703 9.637938 11.331133 1.817196 0.000000 2.132987 7.551077 2.721086 8.669891 5.054956 6.501906 4.144959 7.526915 9.841532 2.737845 10.188522 1.102894 4.947653 5.143635 6.916012 6.669487 4.755440 4.317024 8.797947 9.759932 10.738312 10.429922 9.455448 11.143158 1.816543 1.796741 0.000000 2.7356967 0.2554161 0.2481036 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4615 LenP2D= 15264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.17D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.209837213106 -593.140860962422 0.068976250684 -593.424031837530 -0.283170875108 -593.416330004390 0.007701833140 -593.497781067902 -0.081451063512 -593.536337970947 -0.038556903045 -593.536651225268 -0.000313254320 -593.536803996581 -0.000152771313 -593.536815999005 -0.000012002424 -593.536924061221 -0.000108062216 -593.536923814693 0.000000246528 -593.536924214023 -0.000000399330 -593.536924232968 -0.000000018945 -593.536924240713 -0.000000007744 -593.536924241029 -0.000000000317 -593.536924241047 -0.000000000018 -593.536924241065 -0.000000000018 -593.536924241 17 5.912698875079e+02 -2.778717862960e+03 8.983446973703e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.75599723e-01 1.08648235e-01 -1.02734688e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005378233 -0.014507946 0.011817424 0.027318270 -0.005131207 0.065400196 0.020436030 0.053217795 -0.038878364 0.009592741 0.004650669 0.010245521 0.001037008 0.005503730 -0.003657424 -0.001754857 -0.009860490 0.004212161 0.005674358 -0.006753721 0.004021778 -0.016373624 -0.001373097 -0.058212819 0.002912672 -0.009837268 0.000407072 -0.014970151 -0.047748650 0.031508678 0.001442898 0.006042659 0.002667528 -0.005949987 -0.000346214 0.003861666 -0.000300947 -0.002345849 -0.001391667 -0.001890831 -0.001881276 0.001238077 0.000023297 0.002591206 -0.003042596 0.002604434 0.005124985 -0.002063852 0.001538983 0.002838972 -0.000520328 -0.000056000 0.004786001 -0.004856700 -0.005685313 -0.001554804 -0.005796166 -0.008015511 -0.000034397 -0.008602161 -0.001079097 0.002062885 0.002091586 -0.002208976 0.000847265 -0.007050320 -0.003207241 -0.000120811 0.003603061 0.005907015 0.001651598 0.000135444 -0.005985766 0.003483361 -0.000937666 -0.004576592 0.003006563 -0.005501352 -0.001054579 0.005688042 -0.000698774 0.065400196 0.015163704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.549153926468 -593.549175729477 -0.000021803009 -593.549175648191 0.000000081286 -593.549175805404 -0.000000157213 -593.549175830306 -0.000000024902 -593.549175836881 -0.000000006575 -593.549175837143 -0.000000000262 -593.549175837147 -0.000000000004 -593.549175837155 -0.000000000008 -593.549175837 9 5.907100475674e+02 -2.749891974616e+03 8.844127332472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806706 -18.759799 -18.724763 -14.025342 -10.027478 -9.995926 -9.949603 -9.932858 -9.915272 -9.910483 -9.899521 -9.891444 -1.006306 -0.938090 -0.928687 -0.839427 -0.735773 -0.695743 -0.673333 -0.638068 -0.581599 -0.549583 -0.528279 -0.500673 -0.461040 -0.440004 -0.436197 -0.424492 -0.410732 -0.407435 -0.396194 -0.379584 -0.376921 -0.357609 -0.352020 -0.345281 -0.328383 -0.324977 -0.312552 -0.308142 -0.306495 -0.298315 -0.289735 -0.257076 -0.227065 -0.213024 -0.196776 -0.044565 -0.016837 0.043047 0.050390 0.087283 0.095300 0.099627 0.104847 0.112075 0.125091 0.135313 0.143068 0.156276 0.161103 0.163160 0.167285 0.168964 0.170603 0.183601 0.192711 0.196794 0.199561 0.202707 0.211562 0.225018 0.230401 0.247106 0.252169 0.257337 0.266418 0.272580 0.283951 0.284815 0.296214 0.302361 0.317761 0.330896 0.341528 0.358116 0.379264 0.388983 0.410304 0.417317 0.421168 0.434398 0.443438 0.459848 0.483449 0.505843 0.520057 0.527981 0.564107 0.610390 0.623247 0.652101 0.661412 0.694250 0.728596 0.775632 0.790066 0.810543 0.833955 0.839106 0.844926 0.854530 0.873033 0.896094 0.906131 0.938565 0.963998 0.980927 0.992452 1.014381 1.025222 1.043706 1.051348 1.071297 1.079043 1.091566 1.098261 1.126201 1.155854 1.190520 1.224678 1.246988 1.322220 1.409245 1.440639 1.639647 1.700271 1.710739 22.373144 22.467334 22.502984 22.517742 22.566247 22.620922 22.644554 22.663479 31.475376 41.497513 41.541912 41.567347 29.116141 29.117128 29.117781 22.046085 15.957431 15.958104 15.958607 15.959461 15.955981 15.956359 15.958125 15.957401 2.491480 2.445541 2.825546 2.107224 1.422827 1.508681 1.547419 1.576134 1.510159 1.483558 1.549560 1.748631 1.313263 1.159624 1.305958 1.351934 1.591577 1.465535 1.162807 1.177495 1.510782 1.293056 1.624604 1.520421 1.615763 1.345547 1.542301 1.393519 1.563425 1.836286 1.245004 2.305695 2.422972 1.994438 2.337651 2.264285 2.131776 1.953842 1.259635 1.269466 1.122979 1.179594 1.069804 1.375101 1.389519 1.192911 1.434421 1.056173 0.976796 1.598564 1.425876 1.111258 1.005882 1.411382 1.323570 1.410138 1.406154 1.577115 1.686118 1.321945 1.254195 1.458618 1.461278 1.485751 1.414341 1.546279 1.530262 1.437998 1.290837 1.580734 1.849925 1.791843 2.075010 2.013118 1.674788 2.687050 2.335972 2.434956 1.894534 1.534787 2.156125 1.754741 2.271653 3.282487 3.117642 2.273502 1.727727 2.176982 2.437926 2.280199 2.244200 2.647595 2.403597 2.657081 2.662050 2.622164 2.829347 2.862658 2.697917 2.846190 2.902612 2.817260 2.932328 2.762846 3.004654 2.926074 2.917923 2.770623 2.684296 2.545155 2.573628 2.556588 2.610842 2.608503 2.646102 2.632366 2.734229 2.717083 2.834566 2.800231 2.795409 3.477292 2.840151 5.052648 5.158533 5.362668 57.407607 57.406296 57.391019 57.408487 57.407283 57.379548 57.391263 57.373406 80.074281 105.850230 105.841758 105.845201 5.907100475674D+02 PT2514S 2018-04-13T12:59:27.000+02:00 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 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.257539 -0.230355 -0.209391 -0.367197 -0.390006 -0.517940 -0.492404 0.212576 -0.333776 0.226042 -0.668919 -0.508016 0.234166 0.223109 0.217254 0.234268 0.235131 0.256255 0.291320 0.254479 0.212509 0.206574 0.237738 0.222004 0.234055 0.235410 0.242655 0.00000 -9.99593 -9.94960 -9.93286 -9.91527 -9.91048 -9.89952 -9.89144 -1.00631 -0.93809 -0.92869 -0.83943 -0.73577 -0.69574 -0.67333 -0.63807 -0.58160 -0.54958 -0.52828 -0.50067 -0.46104 -0.44000 -0.43620 -0.42449 -0.41073 -0.40743 -0.39619 -0.37958 -0.37692 -0.35761 -0.35202 -0.34528 -0.32838 -0.32498 -0.31255 -0.30814 -0.30649 -0.29831 -0.28974 -0.25708 -0.22706 -0.21302 -0.19678 -0.04457 -0.01684 0.04305 0.05039 0.08728 0.09530 0.09963 0.10485 0.11207 0.12509 0.13531 0.14307 0.15628 0.16110 0.16316 0.16728 0.16896 0.17060 0.18360 0.19271 0.19679 0.19956 0.20271 0.21156 0.22502 0.23040 0.24711 0.25217 0.25734 0.26642 0.27258 0.28395 0.28481 0.29621 0.30236 0.31776 0.33090 0.34153 0.35812 0.37926 0.38898 0.41030 0.41732 0.42117 0.43440 0.44344 0.45985 0.48345 0.50584 0.52006 0.52798 0.56411 0.61039 0.62325 0.65210 0.66141 0.69425 0.72860 0.77563 0.79007 0.81054 0.83395 0.83911 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 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0.50916 0.23684 0.51066 0.25523 0.51427 0.28771 0.50800 0.26124 0.50645 0.26159 0.50832 0.24419 0.49784 0.20897 0.50686 0.23438 0.51466 0.27292 0.51070 0.28812 0.50893 0.25205 0.50887 0.27290 0.51316 0.25351 0.50996 0.25016 0.50984 0.24647 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 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.268385 -0.273242 -0.238285 -0.374029 -0.368411 -0.522952 -0.487515 0.248116 -0.336775 0.241751 -0.651581 -0.504716 0.254001 0.234115 0.198017 0.230753 0.231960 0.247484 0.293195 0.258759 0.212422 0.201187 0.239017 0.218229 0.233326 0.239876 0.243684 0.00000 7.93823195e-02 -8.85466277e-01 -1.33431060e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2018 -2.2506 -3.3915 4.0753 -51.3888 -75.5138 -76.9833 -0.2689 -9.8660 2.8076 16.5732 -7.5519 -9.0213 -0.2689 -9.8660 2.8076 -54.0540 17.8103 -43.8244 9.3356 17.6947 -21.2372 -16.8958 6.7751 -6.3126 0.5180 -4028.1617 -389.0069 -281.7751 -56.6903 -66.9659 33.6988 31.0249 -48.0058 38.0374 -933.8950 -883.8830 -103.8267 38.8643 -12.9648 -2.2204 0 -593.5491758 4.176E-9 1.748E-5 12.3217499,-5.6146286,-6.7071213,-0.1999421,-7.3351045,2.0873984 C01 [X(C8H15N1O3)] 0.0793823 -0.8854663 -1.3343106 @ -0.000019159 0.000014142 0.000020703 -0.000004192 0.000009779 0.000050640 -0.000014115 -0.000053497 -0.000011432 -0.000020409 0.000001642 0.000026880 0.000009333 0.000011246 0.000008929 0.000022459 0.000013700 0.000012572 -0.000048845 -0.000009632 -0.000010366 0.000015837 -0.000028178 -0.000083488 -0.000010737 -0.000010568 -0.000007048 0.000031343 0.000043914 0.000012150 0.000002647 0.000006570 -0.000004194 0.000019628 -0.000009083 -0.000007270 -0.000000100 -0.000003025 -0.000000740 0.000002668 -0.000000437 -0.000001719 -0.000013187 -0.000004023 -0.000002946 0.000003462 0.000001952 -0.000000113 0.000014407 0.000009004 -0.000004191 0.000001133 -0.000000621 -0.000008857 0.000002845 0.000006809 0.000002414 -0.000003044 0.000001344 0.000000072 0.000005620 -0.000003061 0.000003765 -0.000000737 -0.000001344 0.000005811 0.000005642 -0.000003720 -0.000000606 -0.000000912 -0.000003741 -0.000002419 0.000007180 0.000002934 -0.000003757 -0.000002830 0.000008428 0.000005424 -0.000005937 -0.000000532 -0.000000214 158.09049999999996 AuxInfo=1/0/N:11,12,9,5,6,7,8,10,4,2,3,1/CRV:7.3,8.3,10.1,11.1/rA:27OO1O1NCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s4;s1s3s7;s9;s1;s5;s5;s6;s6;s7;s7;s4;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000289449 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:11,12,9,5,6,7,8,10,4,2,3,1/CRV:7.3,8.3,10.1,11.1/rA:27OO1O1NCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s4;s1s3s7;s9;s1;s5;s5;s6;s6;s7;s7;s4;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20613.inp" -scrdir="/scratch/" chk=000289449-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289449 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 16 16 16 14 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 15.9949146 14.0030740 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 0 2 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 (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| 0.000139 0.000034 0.153360 0.032968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.281938e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 681.2200112906 150 348 150 47 47 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 27 27 27 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 0 158.09049999999996 AuxInfo=1/0/N:11,12,9,5,6,7,8,10,4,2,3,1/CRV:7.3,8.3,10.1,11.1/rA:27OO1O1NCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s4;s1s3s7;s9;s1;s5;s5;s6;s6;s7;s7;s4;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.482585 0.000000 2.328830 5.638758 0.000000 7.299869 2.330127 6.331089 0.000000 3.720503 2.989970 2.951087 3.639405 0.000000 4.937045 2.455206 4.430647 2.473358 1.546436 0.000000 2.402202 4.406714 2.479844 4.934506 1.542925 2.555576 0.000000 6.210611 1.269576 5.382076 1.387577 2.545700 1.534461 3.911956 0.000000 8.620291 2.869996 7.494890 1.473913 4.906125 3.871125 6.301451 2.510990 0.000000 1.400212 5.414472 1.251852 6.128388 2.547792 3.911305 1.520230 5.093062 7.411323 0.000000 9.155120 3.837760 7.685946 2.512091 5.502566 4.757830 6.933181 3.515055 1.543419 7.840135 0.000000 1.483943 7.668696 2.732769 8.560821 4.946807 6.287299 3.776088 7.477846 9.829768 2.440614 10.230723 0.000000 3.923342 2.622726 3.193817 3.976291 1.104642 2.165376 2.187312 2.685452 5.049838 2.872410 5.690323 5.050231 0.000000 4.070878 3.350570 2.648831 3.694862 1.105250 2.191247 2.175313 2.860039 4.860032 2.711502 5.142720 5.093212 1.773064 0.000000 5.222408 3.354521 4.696609 2.549977 2.195068 1.108396 2.850864 2.196247 4.021887 4.200458 4.783765 6.563475 3.090171 2.521116 0.000000 4.969285 2.805852 4.959449 3.109269 2.178317 1.108556 2.735117 2.141240 4.433586 4.201388 5.543132 6.403384 2.550643 3.097645 1.783409 0.000000 2.854072 4.975509 2.987375 4.999819 2.188076 2.745627 1.110317 4.223467 6.438412 2.127768 7.032986 4.179346 3.102850 2.583815 2.590746 2.964779 0.000000 2.451498 4.598686 3.296711 5.343316 2.204866 2.874134 1.104417 4.224815 6.701617 2.149056 7.524908 3.920067 2.521317 3.103401 3.309021 2.606949 1.773339 0.000000 7.299563 3.227934 6.378119 1.021433 3.818006 2.587298 4.917105 2.080732 2.157379 6.145049 2.902651 8.574052 4.401877 3.806260 2.210597 3.251112 4.753711 5.388994 0.000000 8.655251 2.381683 7.580419 2.070421 4.969738 4.057866 6.421428 2.541497 1.103383 7.487197 2.186540 9.844492 4.870434 5.030247 4.481910 4.498482 6.733987 6.722371 2.990930 0.000000 9.390565 3.702496 8.410057 2.114750 5.722485 4.500934 7.021137 3.269510 1.107264 8.234813 2.190771 10.661658 5.926246 5.764317 4.521339 4.901134 7.061399 7.340678 2.495940 1.788968 0.000000 9.311588 4.577663 7.822812 2.808091 5.764155 4.981627 7.079188 3.983912 2.205488 7.988843 1.106212 10.382155 6.142564 5.318097 4.757664 5.819244 7.011000 7.743968 2.797504 3.114979 2.566428 0.000000 8.603672 3.592037 6.966300 2.783554 5.047843 4.606164 6.516644 3.421629 2.188558 7.253098 1.103704 9.578452 5.154005 4.553378 4.747656 5.496287 6.716515 7.184793 3.265516 2.521680 3.106361 1.791698 0.000000 10.179209 4.555789 8.679484 3.459514 6.514022 5.767948 7.975637 4.428841 2.187268 8.865027 1.105482 11.236890 6.605303 6.169452 5.846246 6.488386 8.115983 8.533159 3.899549 2.538541 2.521292 1.787425 1.790356 0.000000 2.059612 8.426512 3.798126 9.353442 5.750088 6.990871 4.459919 8.242304 10.656195 3.319543 11.149393 1.098915 5.833313 6.024089 7.263666 6.961660 4.804010 4.374595 9.352949 10.652515 11.442856 11.305695 10.539985 12.161353 0.000000 2.134359 8.102456 2.714816 8.761936 5.256803 6.592739 4.117213 7.797517 10.036454 2.729173 10.306651 1.103120 5.520838 5.205217 6.718178 6.842875 4.305532 4.485060 8.682160 10.151008 10.874540 10.357702 9.637938 11.331133 1.817196 0.000000 2.132986 7.551077 2.721086 8.669890 5.054956 6.501905 4.144959 7.526915 9.841532 2.737845 10.188522 1.102894 4.947653 5.143635 6.916012 6.669487 4.755440 4.317023 8.797947 9.759932 10.738312 10.429922 9.455449 11.143158 1.816543 1.796742 0.000000 C8H15NO3 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 0 158.09049999999996 AuxInfo=1/0/N:11,12,9,5,6,7,8,10,4,2,3,1/CRV:7.3,8.3,10.1,11.1/rA:27OO1O1NCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s4;s1s3s7;s9;s1;s5;s5;s6;s6;s7;s7;s4;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7356966 0.2554162 0.2481036 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= 5253 NPrTT= 26403 LenC2= 4615 LenP2D= 15264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.17D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.212800679402 -593.035056751799 0.177743927603 -593.416311875566 -0.381255123767 -593.433779365232 -0.017467489667 -593.533531984780 -0.099752619547 -593.547962301358 -0.014430316578 -593.548906562665 -0.000944261307 -593.549138982689 -0.000232420024 -593.549153038784 -0.000014056095 -593.549181570492 -0.000028531708 -593.549180535202 0.000001035290 -593.549181773866 -0.000001238664 -593.549181792636 -0.000000018770 -593.549181804462 -0.000000011825 -593.549181805250 -0.000000000789 -593.549181805326 -0.000000000075 -593.549181805326 0.000000000000 -593.549181805339 -0.000000000014 -593.549181805 18 5.907100112081e+02 -2.749891951715e+03 8.844127474106e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862852. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.76D-15 1.19D-09 XBig12= 1.17D+02 5.25D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.76D-15 1.19D-09 XBig12= 3.76D+01 1.54D+00. 81 vectors produced by pass 2 Test12= 5.76D-15 1.19D-09 XBig12= 1.32D-01 4.02D-02. 81 vectors produced by pass 3 Test12= 5.76D-15 1.19D-09 XBig12= 4.17D-05 7.47D-04. 39 vectors produced by pass 4 Test12= 5.76D-15 1.19D-09 XBig12= 2.21D-09 5.39D-06. 4 vectors produced by pass 5 Test12= 5.76D-15 1.19D-09 XBig12= 1.63D-13 4.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.420 6.433 87.302 -5.435 1.028 86.482 175.894 16.595 155.448 -14.103 1.962 166.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT839.500S 2018-04-13T13:03:03.000+02:00 -18.80670 -18.75980 -18.72477 -14.02534 -10.02747 -9.99593 -9.94960 -9.93286 -9.91527 -9.91048 -9.89952 -9.89145 -1.00630 -0.93809 -0.92868 -0.83943 -0.73578 -0.69574 -0.67333 -0.63807 -0.58160 -0.54958 -0.52828 -0.50067 -0.46104 -0.44000 -0.43620 -0.42449 -0.41073 -0.40743 -0.39619 -0.37958 -0.37692 -0.35761 -0.35202 -0.34528 -0.32838 -0.32498 -0.31255 -0.30814 -0.30649 -0.29831 -0.28974 -0.25707 -0.22706 -0.21302 -0.19678 -0.04456 -0.01684 0.04305 0.05039 0.08729 0.09531 0.09963 0.10487 0.11208 0.12509 0.13532 0.14307 0.15626 0.16110 0.16316 0.16729 0.16896 0.17060 0.18360 0.19271 0.19680 0.19957 0.20271 0.21157 0.22503 0.23041 0.24710 0.25217 0.25735 0.26642 0.27257 0.28395 0.28481 0.29620 0.30237 0.31776 0.33091 0.34155 0.35813 0.37932 0.38899 0.41030 0.41735 0.42121 0.43438 0.44346 0.45982 0.48346 0.50585 0.52006 0.52795 0.56407 0.61037 0.62324 0.65209 0.66140 0.69425 0.72859 0.77563 0.79006 0.81056 0.83396 0.83911 0.84493 0.85453 0.87303 0.89609 0.90614 0.93855 0.96399 0.98092 0.99244 1.01438 1.02522 1.04370 1.05135 1.07130 1.07904 1.09156 1.09827 1.12620 1.15585 1.19052 1.22470 1.24699 1.32223 1.40924 1.44064 1.63967 1.70027 1.71075 22.37315 22.46734 22.50299 22.51774 22.56624 22.62092 22.64455 22.66348 31.47537 41.49752 41.54192 41.56734 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 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.268455 -0.273243 -0.238366 -0.374084 -0.368418 -0.522976 -0.487613 0.248192 -0.336688 0.241975 -0.651667 -0.504706 0.254005 0.234122 0.198023 0.230743 0.231977 0.247491 0.293193 0.258742 0.212412 0.201202 0.239037 0.218238 0.233324 0.239872 0.243668 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.268455 -0.273243 -0.238366 -0.080891 0.119710 -0.094210 -0.008145 0.248192 0.134466 0.241975 0.006810 0.212158 0.00000 7.96744467e-02 -3.22279300e-01 -1.56858143e+00 1.39419567e+02 6.43334855e+00 8.73021261e+01 -5.43456157e+00 1.02837736e+00 8.64824959e+01 -9.0118 -4.8149 0.0006 0.0007 0.0008 5.4719 11.2561 20.2414 40.6287 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0676 19.3763 40.3067 55.0174 78.5778 85.7312 87.3935 121.0319 176.5290 202.4647 218.8242 234.8901 286.0289 311.4875 381.0347 427.5953 442.4805 560.0857 568.0627 599.8219 672.6747 701.4341 749.6840 784.4032 828.0934 844.8155 885.6578 923.8988 957.7867 1038.5995 1047.0347 1068.5867 1081.1421 1106.3937 1112.5933 1119.4363 1142.2901 1147.2074 1162.1010 1221.3008 1247.1207 1278.8527 1283.2769 1290.7917 1336.1479 1356.6410 1360.7784 1388.9704 1421.4305 1442.9314 1449.6609 1452.0535 1462.7018 1464.1160 1471.5018 1480.7781 1483.4572 1491.8619 1619.8083 1647.3603 2971.6224 2975.8081 2981.7340 2994.6752 3004.4309 3013.7103 3027.4392 3054.1447 3065.5952 3084.0303 3084.9294 3097.3830 3106.1266 3148.5000 3548.7046 4.7194 3.9529 2.9060 3.2966 3.3834 2.0164 1.1715 2.8426 3.2636 1.6565 4.6568 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